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 CCMSLIB00013650288 2509 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 1.0 129716.0 391.231 0.0 14 0.0 379.238 1 temp/skin_01_720_UB.mzML2509 1 CCMSLIB00013645099 1150 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 1.0 136707.0 178.188 0.0 13 0.0 375.262 2 temp/skin_10_600_UB.mzML1150 1 CCMSLIB00006679257 162 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999888 823697.0 24.0663 1.28622 6 0.000213623 166.086 1 temp/skin_05_120_UB.mzML162 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003137613 145 ccms_peak/raw_data/skin_09_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999827 16034700.0 21.2902 1.75985 7 0.000320435 182.081 1 temp/skin_09_90_OF.mzML145 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 152 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999757 2865890.0 22.5411 1.75985 7 0.000320435 182.081 1 temp/skin_10_30_OF.mzML152 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 149 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999724 16498000.0 21.8254 1.17323 7 0.000213623 182.081 1 temp/skin_03_480_OF.mzML149 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464192 103 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999702 1214220.0 15.2332 1.39414 8 0.000244141 175.119 1 temp/bld_plt1_10_600_1.mzML103 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00003137613 154 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999694 3530500.0 22.3923 1.25703 7 0.000228882 182.081 1 temp/skin_07_240_UB.mzML154 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 101 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999667 669279.0 15.2265 1.04561 8 0.000183105 175.119 1 temp/bld_plt1_02_600_1.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 109 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999665 1239330.0 16.2109 1.30701 8 0.000228882 175.119 1 temp/bld_plt2_03_1440_1.mzML109 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138966 1187 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999658 4490880.0 180.413 3.21046 6 0.000549316 171.101 1 temp/skin_01_480_OF.mzML1187 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00010126500 140 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999648 629241.0 21.0734 2.64383 7 0.000396729 150.058 1 temp/bld_plt1_02_600_1.mzML140 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 109 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999642 2162010.0 16.1737 0.697071 8 0.00012207 175.119 1 temp/bld_plt2_01_30_1.mzML109 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999633 23070900.0 14.3046 0.261401 8 4.57764e-05 175.119 1 temp/skin_05_120_UB.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999622 10525800.0 14.0917 0.435669 8 7.62939e-05 175.119 1 temp/skin_07_240_UB.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 91 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99962 30907200.0 13.4884 1.13274 8 0.000198364 175.119 1 temp/skin_05_480_UB.mzML91 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679257 161 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999615 486182.0 24.0115 2.93993 6 0.000488281 166.086 1 temp/skin_07_1440_FH.mzML161 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003137613 151 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999614 3471570.0 22.5505 1.42464 7 0.000259399 182.081 1 temp/skin_09_0_UB.mzML151 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999612 521086.0 17.1847 2.26266 7 0.000411987 182.081 1 temp/bld_plt2_11_60_1.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679186 164 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999608 1956900.0 23.8912 2.38869 6 0.000396729 166.086 1 temp/skin_03_0_UB.mzML164 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00005464192 104 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9996 654215.0 15.5352 0.871338 8 0.000152588 175.119 1 temp/bld_plt1_09_60_1.mzML104 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999599 18489100.0 14.0615 0.697071 8 0.00012207 175.119 1 temp/skin_07_240_OF.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464134 105 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999599 2628740.0 16.1279 3.67087 7 0.000595093 162.113 1 temp/bld_plt2_trep_09_120_T2.mzML105 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999592 960379.0 15.0488 0.958472 8 0.000167847 175.119 1 temp/bld_plt2_11_60_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 101 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999589 1027910.0 14.9624 0.871338 8 0.000152588 175.119 1 temp/bld_plt1_07_1440_1.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 100 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999584 1176510.0 14.8664 0.871338 8 0.000152588 175.119 1 temp/bld_plt1_10_1440_1.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 103 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999578 1049510.0 15.2378 1.21987 8 0.000213623 175.119 1 temp/bld_plt1_trep_09_120_T3.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 130 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999569 2474070.0 19.0551 1.75985 7 0.000320435 182.081 1 temp/skin_02_600_UB.mzML130 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999564 1487340.0 15.5908 0.784204 8 0.000137329 175.119 1 temp/bld_plt1_11_480_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 103 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999563 4067160.0 15.2231 1.17323 7 0.000213623 182.081 1 temp/skin_02_600_OF.mzML103 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999562 813460.0 15.4563 1.13274 8 0.000198364 175.119 1 temp/bld_plt2_09_30_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 149 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99956 4253100.0 22.1162 1.67604 7 0.000305176 182.081 1 temp/skin_10_240_OF.mzML149 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999559 13671500.0 14.7587 0.348535 8 6.10352e-05 175.119 1 temp/skin_11_120_UB.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138966 1182 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999555 4603860.0 178.51 2.67538 6 0.000457764 171.102 1 temp/skin_11_90_FH.mzML1182 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00005464134 111 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999552 3972230.0 16.2494 4.32975 7 0.000701904 162.113 1 temp/bld_plt2_05_120_1.mzML111 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003138270 106 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999552 856650.0 15.9531 1.30701 8 0.000228882 175.119 1 temp/bld_plt2_01_240_1.mzML106 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 94 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999548 13548200.0 14.0707 0.0871338 8 1.52588e-05 175.119 1 temp/skin_01_720_FH.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464192 102 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999545 701205.0 15.2409 0.784204 8 0.000137329 175.119 1 temp/bld_plt1_11_30_1.mzML102 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00010126500 125 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999544 832474.0 19.0667 2.54215 7 0.00038147 150.058 1 temp/bld_plt1_09_1440_1.mzML125 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00005464192 102 ccms_peak/raw_data/bld_plt2_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999541 1841770.0 15.1285 1.39414 8 0.000244141 175.119 1 temp/bld_plt2_trep_07_120_T3.mzML102 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00003138270 91 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999538 6412180.0 13.567 1.21987 8 0.000213623 175.119 1 temp/skin_03_90_OF.mzML91 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999526 12894100.0 21.0876 1.42464 7 0.000259399 182.081 1 temp/skin_02_1440_FH.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 103 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999522 13578500.0 15.2413 1.30701 8 0.000228882 175.119 1 temp/skin_11_360_UB.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 104 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999509 846238.0 15.2908 1.21987 8 0.000213623 175.119 1 temp/bld_plt2_04_720_1.mzML104 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 106 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999509 1918940.0 16.1297 0.784204 8 0.000137329 175.119 1 temp/bld_plt1_01_360_1.mzML106 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 93 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999509 4398370.0 13.8822 0.435669 8 7.62939e-05 175.119 1 temp/skin_01_240_UB.mzML93 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 151 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999508 5134190.0 21.9984 0.838022 7 0.000152588 182.081 1 temp/skin_10_120_UB.mzML151 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999507 945707.0 15.4915 0.261401 8 4.57764e-05 175.119 1 temp/bld_plt2_04_90_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464201 166 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9995 984510.0 24.4882 2.0212 6 0.000335693 166.086 1 temp/skin_11_60_FH.mzML166 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00003138270 100 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999498 887450.0 15.2933 0.609937 8 0.000106812 175.119 1 temp/bld_plt2_trep_09_120_T2.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 150 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999496 5725680.0 21.9655 1.42464 7 0.000259399 182.081 1 temp/skin_03_360_FH.mzML150 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464192 104 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999495 891615.0 15.2813 0.697071 8 0.00012207 175.119 1 temp/bld_plt1_02_90_1.mzML104 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00003137613 131 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99949 1141900.0 19.5054 1.34084 7 0.000244141 182.081 1 temp/skin_02_60_FH.mzML131 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 99 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999487 2168380.0 15.0528 0.958472 8 0.000167847 175.119 1 temp/bld_plt1_01_600_1.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464134 111 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999483 2338740.0 16.5113 3.95325 7 0.000640869 162.113 1 temp/bld_plt1_trep_09_120_T3.mzML111 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00005464138 94 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999481 6147160.0 13.8714 0.0 7 0.0 156.077 1 temp/skin_05_720_FH.mzML94 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99948 11716500.0 21.3087 1.00563 7 0.000183105 182.081 1 temp/skin_02_0_FH.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 100 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999479 1284280.0 14.8738 0.871338 8 0.000152588 175.119 1 temp/bld_plt1_05_240_1.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 92 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999477 4892640.0 13.8398 0.0871338 8 1.52588e-05 175.119 1 temp/skin_08_90_FH.mzML92 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464134 108 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999476 2630160.0 16.1075 4.1415 7 0.000671387 162.113 1 temp/bld_plt2_07_0_1.mzML108 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003137613 152 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999476 2061310.0 22.483 2.17886 7 0.000396729 182.081 1 temp/skin_09_60_FH.mzML152 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999474 14361200.0 14.0967 0.784204 8 0.000137329 175.119 1 temp/skin_03_600_FH.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999472 20569300.0 14.5566 0.0871338 8 1.52588e-05 175.119 1 temp/skin_02_480_FH.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999469 20069700.0 14.6272 0.871338 8 0.000152588 175.119 1 temp/skin_05_120_FH.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 102 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999465 15093600.0 14.7776 1.13274 8 0.000198364 175.119 1 temp/skin_02_1440_OF.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 137 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999459 1217820.0 20.3426 2.43026 7 0.000442505 182.081 1 temp/bld_plt2_07_240_1.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999459 22268100.0 14.5044 0.174268 8 3.05176e-05 175.119 1 temp/skin_05_60_UB.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999457 8353910.0 14.2434 0.348535 8 6.10352e-05 175.119 1 temp/skin_08_30_FH.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 144 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999456 11364700.0 21.1774 1.42464 7 0.000259399 182.081 1 temp/skin_02_1440_OF.mzML144 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999449 14438500.0 14.614 0.0871338 8 1.52588e-05 175.119 1 temp/skin_09_480_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 121 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999448 4446570.0 17.7568 0.670418 7 0.00012207 182.081 1 temp/skin_04_30_UB.mzML121 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464192 104 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999448 714404.0 15.2226 0.871338 8 0.000152588 175.119 1 temp/bld_plt2_02_120_1.mzML104 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00006679971 719 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999443 661889.0 115.138 0.10484 12 3.05176e-05 291.086 1 temp/skin_01_0_UB.mzML719 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003137613 116 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999437 5902780.0 17.3289 1.00563 7 0.000183105 182.081 1 temp/skin_04_0_FH.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679186 163 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999436 984524.0 24.273 2.38869 6 0.000396729 166.086 1 temp/skin_02_720_OF.mzML163 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00003138270 106 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999432 666590.0 15.7425 0.522803 8 9.15527e-05 175.119 1 temp/bld_plt1_11_120_1.mzML106 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 128 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999429 532140.0 19.1981 2.74552 7 0.000411987 150.058 1 temp/bld_plt1_08_30_1.mzML128 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999422 18572700.0 14.1181 0.348535 8 6.10352e-05 175.119 1 temp/skin_02_60_UB.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 91 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999417 3144400.0 13.8278 0.784204 8 0.000137329 175.119 1 temp/skin_01_60_OF.mzML91 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 154 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999412 9911090.0 22.5246 1.25703 7 0.000228882 182.081 1 temp/skin_09_1440_OF.mzML154 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 144 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999411 14522600.0 21.0497 0.586615 7 0.000106812 182.081 1 temp/skin_09_60_OF.mzML144 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 103 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999408 1629880.0 15.3846 0.609937 8 0.000106812 175.119 1 temp/bld_plt1_07_600_1.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 122 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999404 521242.0 18.2017 2.51407 7 0.000457764 182.081 1 temp/bld_plt2_03_720_1.mzML122 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010126500 127 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999403 699089.0 18.7491 2.44046 7 0.000366211 150.058 1 temp/bld_plt2_10_90_1.mzML127 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003137613 148 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999399 5344840.0 21.6393 1.84365 7 0.000335693 182.081 1 temp/skin_11_120_FH.mzML148 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 104 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999399 2280630.0 15.3829 1.13274 8 0.000198364 175.119 1 temp/bld_plt2_07_0_1.mzML104 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 142 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999397 705444.0 21.1247 3.05058 7 0.000457764 150.058 1 temp/bld_plt1_trep_09_120_T2.mzML142 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003137613 128 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999394 2723420.0 19.1346 1.92745 7 0.000350952 182.081 1 temp/skin_08_360_FH.mzML128 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010126500 139 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999394 1640530.0 20.859 2.33878 7 0.000350952 150.058 1 temp/bld_plt2_04_90_1.mzML139 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138966 1138 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999391 2442630.0 178.596 3.12128 6 0.000534058 171.101 1 temp/skin_08_1440_OF.mzML1138 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00005464192 100 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999386 1205380.0 15.1038 1.04561 8 0.000183105 175.119 1 temp/bld_plt2_07_90_1.mzML100 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999386 21675000.0 14.172 0.522803 8 9.15527e-05 175.119 1 temp/skin_04_0_FH.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 144 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999386 354561.0 21.3865 2.74552 7 0.000411987 150.058 1 temp/bld_plt1_09_60_1.mzML144 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999385 23524000.0 14.2633 0.0871338 8 1.52588e-05 175.119 1 temp/skin_09_60_OF.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679186 160 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999384 580082.0 23.7063 2.48057 6 0.000411987 166.086 1 temp/skin_09_60_FH.mzML160 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00003137613 151 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999383 2621320.0 22.3735 2.17886 7 0.000396729 182.081 1 temp/skin_11_480_FH.mzML151 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 92 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99938 10979900.0 13.7808 0.435669 8 7.62939e-05 175.119 1 temp/skin_03_600_OF.mzML92 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 101 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999375 1760080.0 15.1057 0.174268 8 3.05176e-05 175.119 1 temp/bld_plt1_08_600_1.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 126 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999374 730086.0 18.5863 2.94889 7 0.000442505 150.058 1 temp/bld_plt2_02_1440_1.mzML126 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999373 13953500.0 14.1783 1.21987 8 0.000213623 175.119 1 temp/skin_09_720_FH.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 94 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999367 6128060.0 13.8945 0.348535 8 6.10352e-05 175.119 1 temp/skin_04_120_OF.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 155 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999366 3993520.0 22.6898 1.17323 7 0.000213623 182.081 1 temp/skin_04_90_FH.mzML155 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1169 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999364 4104450.0 179.227 2.6754 8 0.000457764 171.101 1 temp/skin_09_720_OF.mzML1169 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999364 27288100.0 14.8244 0.261401 8 4.57764e-05 175.119 1 temp/skin_05_30_UB.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 125 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999362 1005630.0 18.7273 3.45732 7 0.000518799 150.059 1 temp/bld_plt2_05_0_1.mzML125 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 101 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999356 1086460.0 14.9851 0.871338 8 0.000152588 175.119 1 temp/bld_plt1_trep_07_120_T3.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999355 5686560.0 14.3037 0.784204 8 0.000137329 175.119 1 temp/skin_04_600_OF.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 377 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999351 4370140.0 57.3741 0.223194 8 4.57764e-05 205.097 1 temp/skin_03_240_UB.mzML377 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 131 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999351 908455.0 19.5037 3.15226 7 0.000473022 150.058 1 temp/bld_plt2_02_360_1.mzML131 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 94 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99935 20574800.0 14.0856 1.48128 8 0.000259399 175.119 1 temp/skin_09_360_FH.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 103 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99935 1070980.0 15.3609 1.48128 8 0.000259399 175.119 1 temp/bld_plt1_trep_10_120_T2.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 126 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999349 3571510.0 18.4922 1.08943 7 0.000198364 182.081 1 temp/skin_04_60_FH.mzML126 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 100 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99934 815688.0 15.3326 0.784204 8 0.000137329 175.119 1 temp/bld_plt1_09_360_1.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 103 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999338 388957.0 15.3599 1.04561 8 0.000183105 175.119 1 temp/bld_plt2_03_30_1.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999338 19854900.0 14.8095 0.522803 8 9.15527e-05 175.119 1 temp/skin_07_360_UB.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 105 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999335 1498560.0 15.431 1.30701 8 0.000228882 175.119 1 temp/bld_plt2_trep_10_120_T1.mzML105 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999335 9421120.0 14.2027 1.21987 8 0.000213623 175.119 1 temp/skin_01_120_FH.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 91 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999333 13934500.0 13.4988 0.784204 8 0.000137329 175.119 1 temp/skin_03_720_FH.mzML91 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 99 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999332 4246430.0 14.7013 2.01125 7 0.000366211 182.081 1 temp/skin_04_90_UB.mzML99 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010126500 132 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999331 1562680.0 19.7803 2.74552 7 0.000411987 150.058 1 temp/bld_plt2_04_360_1.mzML132 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 93 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999327 23288900.0 13.9955 0.261401 8 4.57764e-05 175.119 1 temp/skin_02_1440_FH.mzML93 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 99 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999324 865007.0 14.9011 0.697071 8 0.00012207 175.119 1 temp/bld_plt1_02_480_1.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999322 12836700.0 14.1667 0.522803 8 9.15527e-05 175.119 1 temp/skin_01_480_FH.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 94 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999321 14608100.0 13.9691 0.261401 8 4.57764e-05 175.119 1 temp/skin_02_90_UB.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999321 996809.0 15.3141 0.784204 8 0.000137329 175.119 1 temp/bld_plt1_01_60_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138966 1163 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999321 2501840.0 178.854 2.85374 6 0.000488281 171.102 1 temp/skin_05_240_UB.mzML1163 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999314 27384700.0 14.8552 0.174268 8 3.05176e-05 175.119 1 temp/skin_02_600_OF.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 101 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999313 737108.0 15.0541 0.435669 8 7.62939e-05 175.119 1 temp/bld_plt1_02_60_1.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 119 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999312 560776.0 17.6009 2.09506 7 0.00038147 182.081 1 temp/bld_plt1_02_60_1.mzML119 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999312 6813340.0 14.8385 1.04561 8 0.000183105 175.119 1 temp/skin_11_60_UB.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 148 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999309 1562630.0 22.1165 1.50844 7 0.000274658 182.081 1 temp/bld_plt1_trep_09_120_T3.mzML148 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999307 11141400.0 14.1907 0.871338 8 0.000152588 175.119 1 temp/skin_07_30_OF.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679186 163 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999306 1015970.0 24.2178 2.29682 6 0.00038147 166.086 1 temp/skin_05_600_UB.mzML163 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999305 4847530.0 14.4577 1.13274 8 0.000198364 175.119 1 temp/skin_08_240_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999301 3119380.0 14.4039 0.0 8 0.0 175.119 1 temp/skin_08_240_OF.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999295 13190600.0 14.5791 0.871338 8 0.000152588 175.119 1 temp/skin_11_480_OF.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464134 107 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999294 3005820.0 16.2289 3.85912 7 0.00062561 162.113 1 temp/bld_plt1_11_90_1.mzML107 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003137613 117 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999287 238669.0 17.5804 2.43026 7 0.000442505 182.081 1 temp/bld_plt1_trep_09_120_T2.mzML117 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999284 11007200.0 14.5315 0.348535 8 6.10352e-05 175.119 1 temp/skin_03_360_OF.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1178 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999282 6212650.0 179.123 3.21048 8 0.000549316 171.102 1 temp/skin_11_240_UB.mzML1178 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999281 38119500.0 20.871 1.25703 7 0.000228882 182.081 1 temp/skin_07_480_OF.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1155 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999279 9856940.0 179.444 3.1213 8 0.000534058 171.102 1 temp/skin_10_480_FH.mzML1155 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 370 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999279 1254320.0 57.6304 0.148796 8 3.05176e-05 205.097 1 temp/skin_09_1440_FH.mzML370 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999278 5306450.0 14.2234 0.784204 8 0.000137329 175.119 1 temp/skin_11_120_FH.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 150 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999277 7547090.0 22.4608 1.34084 7 0.000244141 182.081 1 temp/skin_10_600_UB.mzML150 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 103 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999276 740576.0 15.4819 1.13274 8 0.000198364 175.119 1 temp/bld_plt2_10_720_1.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 93 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999274 11106800.0 13.8915 0.174268 8 3.05176e-05 175.119 1 temp/skin_02_60_OF.mzML93 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138966 1145 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999273 2199590.0 178.545 2.76456 6 0.000473022 171.102 1 temp/skin_10_120_UB.mzML1145 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999272 9889230.0 14.2561 0.522803 8 9.15527e-05 175.119 1 temp/skin_03_30_FH.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 144 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999271 11220500.0 21.2914 1.84365 7 0.000335693 182.081 1 temp/skin_09_120_UB.mzML144 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464138 96 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99927 4896900.0 14.196 0.391058 7 6.10352e-05 156.077 1 temp/skin_05_30_OF.mzML96 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003138966 1169 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999268 2338970.0 178.704 2.22949 6 0.00038147 171.102 1 temp/skin_02_720_UB.mzML1169 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999267 21701600.0 20.9083 1.84365 7 0.000335693 182.081 1 temp/skin_03_120_UB.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999259 793376.0 15.3544 0.697071 8 0.00012207 175.119 1 temp/bld_plt1_05_1440_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 94 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999259 12039700.0 13.8958 0.435669 8 7.62939e-05 175.119 1 temp/skin_03_360_FH.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 94 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999255 12927800.0 14.0233 0.697071 8 0.00012207 175.119 1 temp/skin_07_0_FH.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 93 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999254 1127520.0 13.9681 0.958472 8 0.000167847 175.119 1 temp/skin_10_1440_OF.mzML93 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999253 8095990.0 14.5882 0.0871338 8 1.52588e-05 175.119 1 temp/skin_03_120_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999251 917965.0 15.4118 1.13274 8 0.000198364 175.119 1 temp/bld_plt2_11_360_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999251 14412500.0 14.8088 0.348535 8 6.10352e-05 175.119 1 temp/skin_11_600_UB.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 100 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999251 1034990.0 15.107 0.609937 8 0.000106812 175.119 1 temp/bld_plt1_04_60_1.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 106 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999249 900897.0 15.7787 1.56841 8 0.000274658 175.119 1 temp/bld_plt2_10_90_1.mzML106 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138966 1168 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999245 4403170.0 178.92 1.51605 6 0.000259399 171.102 1 temp/skin_08_360_FH.mzML1168 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135294 1176 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999245 3620970.0 178.814 3.1213 8 0.000534058 171.102 1 temp/skin_11_120_OF.mzML1176 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999244 21911700.0 14.4702 0.0 8 0.0 175.119 1 temp/skin_02_600_FH.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999242 951540.0 15.2068 0.435669 8 7.62939e-05 175.119 1 temp/bld_plt1_05_60_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 128 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999241 1107740.0 19.4053 2.23709 7 0.000335693 150.058 1 temp/bld_plt1_11_480_1.mzML128 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003137613 129 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99924 2549080.0 18.909 1.75985 7 0.000320435 182.081 1 temp/skin_02_1440_UB.mzML129 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 153 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99924 4941060.0 22.2331 0.838022 7 0.000152588 182.081 1 temp/skin_09_720_OF.mzML153 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 103 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999239 1062970.0 15.2679 0.871338 8 0.000152588 175.119 1 temp/bld_plt2_09_480_1.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999234 12942300.0 14.3954 0.348535 8 6.10352e-05 175.119 1 temp/skin_11_600_OF.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1158 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999234 4909700.0 179.503 2.76458 8 0.000473022 171.101 1 temp/skin_07_600_UB.mzML1158 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 394 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999231 1136400.0 61.1663 1.26476 8 0.000259399 205.097 1 temp/skin_01_720_UB.mzML394 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 101 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999231 1015650.0 15.2036 0.435669 8 7.62939e-05 175.119 1 temp/bld_plt1_10_120_1.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 398 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999231 1097120.0 61.4373 1.11597 8 0.000228882 205.097 1 temp/skin_09_0_UB.mzML398 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1149 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999227 8672910.0 179.63 3.38884 8 0.000579834 171.102 1 temp/skin_05_240_FH.mzML1149 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003139550 97 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999217 14719600.0 14.5456 1.46647 6 0.000228882 156.077 1 temp/skin_07_60_FH.mzML97 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999217 19028600.0 14.6321 0.0 8 0.0 175.119 1 temp/skin_07_720_FH.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 384 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999214 5069520.0 58.808 1.71115 8 0.000350952 205.097 1 temp/bld_plt2_08_60_1.mzML384 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999214 23048200.0 14.6705 0.784204 8 0.000137329 175.119 1 temp/skin_09_360_OF.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999212 9136980.0 14.6805 1.13274 8 0.000198364 175.119 1 temp/skin_09_240_UB.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 94 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999211 16873100.0 13.8412 1.30701 8 0.000228882 175.119 1 temp/skin_09_480_UB.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 383 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999211 1660210.0 58.9957 0.967173 8 0.000198364 205.097 1 temp/skin_11_90_UB.mzML383 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 146 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999209 7361690.0 21.4893 2.09506 7 0.00038147 182.081 1 temp/skin_11_240_FH.mzML146 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 93 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999207 3279340.0 14.055 0.697071 8 0.00012207 175.119 1 temp/skin_09_1440_UB.mzML93 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 94 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999205 1035490.0 14.4717 0.609937 8 0.000106812 175.119 1 temp/bld_plt1_01_0_1.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999204 12928400.0 14.9476 0.174268 8 3.05176e-05 175.119 1 temp/skin_11_720_UB.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 146 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999204 13839100.0 21.3693 1.50844 7 0.000274658 182.081 1 temp/skin_09_0_OF.mzML146 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 89 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999202 15751000.0 13.2104 1.13274 8 0.000198364 175.119 1 temp/skin_05_720_FH.mzML89 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679186 166 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999196 1185240.0 24.5794 2.20495 6 0.000366211 166.086 1 temp/skin_04_360_UB.mzML166 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00003138270 102 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999189 12516400.0 15.1101 0.261401 8 4.57764e-05 175.119 1 temp/skin_11_240_UB.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999189 669078.0 15.5128 0.609937 8 0.000106812 175.119 1 temp/bld_plt1_03_480_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 378 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999187 4896000.0 58.95 1.78555 8 0.000366211 205.097 1 temp/bld_plt2_07_240_1.mzML378 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 105 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999186 1340600.0 15.5488 1.65554 8 0.000289917 175.119 1 temp/bld_plt2_trep_07_120_T2.mzML105 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 124 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999184 1164560.0 18.6199 2.74552 7 0.000411987 150.058 1 temp/bld_plt2_01_480_1.mzML124 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010126500 130 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999181 778248.0 19.3319 2.94889 7 0.000442505 150.058 1 temp/bld_plt2_02_120_1.mzML130 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999181 20855800.0 14.3471 0.174268 8 3.05176e-05 175.119 1 temp/skin_05_360_UB.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99918 1021430.0 15.1082 0.609937 8 0.000106812 175.119 1 temp/bld_plt1_04_240_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 94 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999175 11734000.0 14.0143 0.522803 8 9.15527e-05 175.119 1 temp/skin_01_600_FH.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 122 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999174 861787.0 18.4716 3.15226 7 0.000473022 150.058 1 temp/bld_plt1_11_90_1.mzML122 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135294 1184 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999173 8030300.0 179.008 4.0131 8 0.000686646 171.102 1 temp/skin_09_360_FH.mzML1184 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464134 112 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999172 4386250.0 16.7192 4.1415 7 0.000671387 162.113 1 temp/bld_plt1_trep_10_120_T1.mzML112 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999171 22991500.0 14.7218 0.348535 8 6.10352e-05 175.119 1 temp/skin_05_360_FH.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999171 4846820.0 14.301 0.609937 8 0.000106812 175.119 1 temp/skin_04_0_OF.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999169 14059500.0 14.4358 0.958472 8 0.000167847 175.119 1 temp/skin_05_30_OF.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999168 17135800.0 14.6339 0.261401 8 4.57764e-05 175.119 1 temp/skin_02_480_OF.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99916 14366000.0 14.1292 0.0871338 8 1.52588e-05 175.119 1 temp/skin_05_90_FH.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 103 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999159 14329100.0 15.0484 0.784204 8 0.000137329 175.119 1 temp/skin_07_60_UB.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 121 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999159 474615.0 17.9204 2.23709 7 0.000335693 150.058 1 temp/bld_plt1_02_90_1.mzML121 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999159 7449460.0 14.1071 0.174268 8 3.05176e-05 175.119 1 temp/skin_11_600_FH.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464192 102 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999158 898535.0 15.2313 0.609937 8 0.000106812 175.119 1 temp/bld_plt1_09_120_1.mzML102 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999157 5906500.0 21.1699 1.67604 7 0.000305176 182.081 1 temp/skin_05_1440_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999155 19691800.0 14.4981 0.522803 8 9.15527e-05 175.119 1 temp/skin_07_360_OF.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138966 1168 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999154 3903640.0 179.157 2.85374 6 0.000488281 171.102 1 temp/skin_05_1440_FH.mzML1168 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003138270 106 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999148 876257.0 15.8054 1.30701 8 0.000228882 175.119 1 temp/bld_plt1_trep_09_120_T1.mzML106 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999148 1230810.0 15.2067 0.697071 8 0.00012207 175.119 1 temp/bld_plt2_05_90_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464134 107 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999145 3691090.0 16.078 4.42387 7 0.000717163 162.113 1 temp/bld_plt1_trep_10_120_T2.mzML107 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999145 16285100.0 14.5501 0.174268 8 3.05176e-05 175.119 1 temp/skin_07_600_UB.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999145 29501200.0 14.6833 0.958472 8 0.000167847 175.119 1 temp/skin_08_600_FH.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 120 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999143 605499.0 17.8711 1.92745 7 0.000350952 182.081 1 temp/bld_plt2_08_480_1.mzML120 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999139 11019800.0 14.3452 1.13274 8 0.000198364 175.119 1 temp/skin_03_720_OF.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 133 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999137 1754160.0 19.712 3.05058 7 0.000457764 150.058 1 temp/bld_plt2_09_90_1.mzML133 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135294 1173 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999135 4528530.0 178.891 2.85376 8 0.000488281 171.101 1 temp/skin_03_30_FH.mzML1173 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 92 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999134 13244900.0 13.8311 0.174268 8 3.05176e-05 175.119 1 temp/skin_07_480_FH.mzML92 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999133 5017830.0 14.3877 0.174268 8 3.05176e-05 175.119 1 temp/skin_11_0_UB.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 101 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999131 3460550.0 15.0856 1.42464 7 0.000259399 182.081 1 temp/skin_05_30_UB.mzML101 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999129 13956100.0 14.4756 0.522803 8 9.15527e-05 175.119 1 temp/skin_09_30_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999129 15521300.0 14.3207 0.871338 8 0.000152588 175.119 1 temp/skin_05_60_FH.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464134 106 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999129 2974080.0 15.927 3.765 7 0.000610352 162.113 1 temp/bld_plt2_05_90_1.mzML106 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999127 16797600.0 20.8791 1.92745 7 0.000350952 182.081 1 temp/skin_05_0_FH.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 15 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999124 1764750.0 2.3836 1.63675 8 0.000335693 205.097 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML15 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 123 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999123 650410.0 18.4939 2.09506 7 0.00038147 182.081 1 temp/bld_plt1_08_600_1.mzML123 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999121 22694000.0 14.3325 0.435669 8 7.62939e-05 175.119 1 temp/skin_07_720_OF.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 119 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99912 1335600.0 18.0416 3.05058 7 0.000457764 150.058 1 temp/bld_plt1_10_360_1.mzML119 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 94 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999119 17293000.0 14.0154 0.0 8 0.0 175.119 1 temp/skin_08_720_FH.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999119 648773.0 15.2274 0.522803 8 9.15527e-05 175.119 1 temp/bld_plt2_03_60_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999117 20726700.0 14.447 0.261401 8 4.57764e-05 175.119 1 temp/skin_07_60_FH.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999116 1054970.0 14.7714 0.784204 8 0.000137329 175.119 1 temp/bld_plt2_trep_09_120_T3.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999114 22712700.0 14.536 0.174268 8 3.05176e-05 175.119 1 temp/skin_02_360_FH.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999112 1547560.0 14.5511 0.697071 8 0.00012207 175.119 1 temp/bld_plt2_trep_10_120_T3.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 125 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999111 692480.0 18.9335 3.05058 7 0.000457764 150.058 1 temp/bld_plt1_02_0_1.mzML125 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99911 48687700.0 14.8597 0.609937 8 0.000106812 175.119 1 temp/skin_03_0_UB.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999106 19694700.0 14.9356 0.784204 8 0.000137329 175.119 1 temp/skin_02_360_OF.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138966 1147 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999105 2967620.0 179.137 3.12128 6 0.000534058 171.101 1 temp/skin_02_360_UB.mzML1147 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679518 372 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999102 684890.0 58.1278 1.63675 8 0.000335693 205.097 1 temp/skin_08_60_FH.mzML372 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999099 7394910.0 14.3472 0.174268 8 3.05176e-05 175.119 1 temp/skin_11_30_UB.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679257 164 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999099 1361600.0 24.2516 1.56184 6 0.000259399 166.086 1 temp/skin_11_600_OF.mzML164 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999094 9576730.0 14.7454 0.261401 8 4.57764e-05 175.119 1 temp/skin_11_90_UB.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1160 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999091 7404140.0 179.214 3.38884 8 0.000579834 171.102 1 temp/skin_05_0_UB.mzML1160 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 163 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999091 614785.0 24.3602 1.92933 7 0.000320435 166.086 1 temp/skin_01_480_OF.mzML163 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 106 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999089 2123970.0 15.9682 1.13274 8 0.000198364 175.119 1 temp/bld_plt2_07_720_1.mzML106 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999085 14991600.0 14.2999 1.04561 8 0.000183105 175.119 1 temp/skin_11_360_OF.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 146 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999084 19363800.0 21.1711 2.09506 7 0.00038147 182.081 1 temp/skin_02_240_OF.mzML146 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 129 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99908 3022440.0 18.984 1.59224 7 0.000289917 182.081 1 temp/skin_05_600_UB.mzML129 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 150 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999079 13464600.0 21.8316 1.42464 7 0.000259399 182.081 1 temp/skin_05_480_UB.mzML150 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679257 160 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999078 760650.0 23.4543 2.75618 6 0.000457764 166.086 1 temp/skin_09_360_UB.mzML160 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003138270 107 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999075 10608400.0 15.9981 0.0871338 8 1.52588e-05 175.119 1 temp/skin_09_30_UB.mzML107 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999072 2815000.0 14.3192 1.39414 8 0.000244141 175.119 1 temp/skin_05_1440_FH.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999068 37984900.0 14.9872 0.348535 8 6.10352e-05 175.119 1 temp/skin_05_600_FH.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464192 103 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999067 834082.0 15.4998 1.04561 8 0.000183105 175.119 1 temp/bld_plt1_11_90_1.mzML103 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00003137613 153 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999064 4305190.0 22.5436 2.17886 7 0.000396729 182.081 1 temp/skin_05_0_UB.mzML153 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010126500 127 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999063 786205.0 19.0566 1.93203 7 0.000289917 150.058 1 temp/bld_plt2_07_480_1.mzML127 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 94 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999062 15397200.0 14.0199 0.871338 8 0.000152588 175.119 1 temp/skin_05_240_OF.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999059 20836200.0 14.1173 0.958472 8 0.000167847 175.119 1 temp/skin_07_120_OF.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999058 9035140.0 14.8193 1.65554 8 0.000289917 175.119 1 temp/skin_08_720_UB.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1180 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999058 10884600.0 180.13 3.1213 8 0.000534058 171.102 1 temp/skin_03_360_UB.mzML1180 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999057 13378800.0 14.5334 0.871338 8 0.000152588 175.119 1 temp/skin_11_60_OF.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999054 12288600.0 14.1607 0.0871338 8 1.52588e-05 175.119 1 temp/skin_02_120_UB.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999053 32466100.0 14.3813 0.871338 8 0.000152588 175.119 1 temp/skin_04_60_UB.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999052 9212260.0 14.6511 0.958472 8 0.000167847 175.119 1 temp/skin_03_0_OF.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006678909 100 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999052 449050.0 14.785 0.609937 8 0.000106812 175.119 1 temp/bld_plt1_03_360_1.mzML100 1 ARGININE ESI Orbitrap isolated MoNA MoNA:MoNA037126 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006678909 CCMSLIB00005464134 107 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999051 2522840.0 15.6845 4.23562 7 0.000686646 162.113 1 temp/bld_plt2_03_240_1.mzML107 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99905 24610600.0 14.3233 0.174268 8 3.05176e-05 175.119 1 temp/skin_04_30_FH.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99905 13195300.0 14.6773 1.04561 8 0.000183105 175.119 1 temp/skin_08_1440_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 144 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999049 15983300.0 20.9585 1.75985 7 0.000320435 182.081 1 temp/skin_05_600_FH.mzML144 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 106 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999048 26698800.0 15.5555 0.609937 8 0.000106812 175.119 1 temp/skin_04_600_UB.mzML106 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 129 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999046 3719130.0 19.0227 1.67604 7 0.000305176 182.081 1 temp/skin_03_30_UB.mzML129 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464134 104 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999045 1950560.0 15.8217 4.42387 6 0.000717163 162.113 1 temp/bld_plt2_04_0_1.mzML104 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999045 8948010.0 14.8812 0.174268 8 3.05176e-05 175.119 1 temp/skin_08_0_FH.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999039 16125700.0 14.8458 0.697071 8 0.00012207 175.119 1 temp/skin_03_480_OF.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999038 28160500.0 14.9246 0.435669 8 7.62939e-05 175.119 1 temp/skin_05_600_UB.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 139 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999038 2576590.0 20.3119 2.23709 7 0.000335693 150.058 1 temp/skin_04_60_FH.mzML139 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999038 10930100.0 21.0626 2.59787 7 0.000473022 182.081 1 temp/skin_08_720_UB.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999036 22427400.0 14.9129 1.04561 8 0.000183105 175.119 1 temp/skin_02_90_OF.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 106 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99903 1230430.0 16.0943 1.13274 8 0.000198364 175.119 1 temp/bld_plt2_04_1440_1.mzML106 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999029 13385500.0 14.6824 0.348535 8 6.10352e-05 175.119 1 temp/skin_09_90_FH.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999023 9010680.0 20.9367 1.08943 7 0.000198364 182.081 1 temp/skin_02_480_FH.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 91 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999019 13666700.0 13.6145 0.784204 8 0.000137329 175.119 1 temp/skin_04_240_FH.mzML91 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999019 8061370.0 20.5807 0.921824 7 0.000167847 182.081 1 temp/skin_07_0_FH.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138966 1173 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999018 4684330.0 178.67 2.58621 6 0.000442505 171.102 1 temp/skin_04_90_UB.mzML1173 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00010126500 123 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999016 851202.0 18.5994 3.45732 7 0.000518799 150.059 1 temp/bld_plt2_04_0_1.mzML123 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999016 30226800.0 14.4448 0.609937 8 0.000106812 175.119 1 temp/skin_04_90_UB.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 97 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999014 566970.0 14.7299 1.30701 8 0.000228882 175.119 1 temp/bld_plt2_03_720_1.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999013 32455100.0 14.3717 0.0 8 0.0 175.119 1 temp/skin_04_60_FH.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 375 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999005 2285520.0 57.088 1.33916 8 0.000274658 205.097 1 temp/skin_03_0_FH.mzML375 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 117 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999004 462033.0 17.4897 2.26266 7 0.000411987 182.081 1 temp/bld_plt2_02_360_1.mzML117 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464134 109 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999003 3594860.0 16.4461 3.95325 7 0.000640869 162.113 1 temp/bld_plt2_04_360_1.mzML109 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00006679518 414 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999003 1325510.0 63.5523 0.967173 8 0.000198364 205.097 1 temp/skin_05_600_FH.mzML414 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 385 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999002 4810600.0 59.4645 1.41356 8 0.000289917 205.097 1 temp/bld_plt2_05_360_1.mzML385 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 120 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999002 7105480.0 17.571 1.42464 7 0.000259399 182.081 1 temp/skin_03_0_UB.mzML120 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 102 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.999001 42530900.0 15.0098 0.0871338 8 1.52588e-05 175.119 1 temp/skin_03_1440_UB.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998998 13101300.0 14.0692 1.82981 8 0.000320435 175.119 1 temp/skin_03_60_UB.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998996 11215300.0 14.2727 0.522803 8 9.15527e-05 175.119 1 temp/skin_04_480_FH.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 92 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998994 12184300.0 13.8268 0.697071 8 0.00012207 175.119 1 temp/skin_02_120_OF.mzML92 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464134 111 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998992 4185750.0 16.4309 4.518 7 0.000732422 162.113 1 temp/bld_plt2_11_240_1.mzML111 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003138966 1143 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99899 2905650.0 179.159 2.76456 6 0.000473022 171.102 1 temp/skin_02_90_FH.mzML1143 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998989 9695990.0 14.6144 0.261401 8 4.57764e-05 175.119 1 temp/skin_04_360_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 123 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998988 1409360.0 18.6216 2.33878 7 0.000350952 150.058 1 temp/bld_plt1_04_600_1.mzML123 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003137613 136 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998986 1826420.0 19.6498 1.92745 7 0.000350952 182.081 1 temp/skin_07_600_OF.mzML136 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998986 5697640.0 14.8346 0.609937 8 0.000106812 175.119 1 temp/skin_01_360_FH.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464134 107 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998985 3153500.0 16.1053 3.67087 7 0.000595093 162.113 1 temp/bld_plt2_05_360_1.mzML107 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00006679257 160 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998983 1049860.0 24.0624 2.93993 6 0.000488281 166.086 1 temp/skin_11_1440_FH.mzML160 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003138270 92 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998981 8710120.0 13.8041 0.435669 8 7.62939e-05 175.119 1 temp/skin_11_1440_OF.mzML92 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998981 49190700.0 14.9755 0.261401 8 4.57764e-05 175.119 1 temp/skin_04_0_UB.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998981 23984400.0 14.2502 1.13274 8 0.000198364 175.119 1 temp/skin_03_30_UB.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998977 19636900.0 14.4955 0.522803 8 9.15527e-05 175.119 1 temp/skin_02_600_UB.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 134 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998972 497083.0 20.1697 2.64383 7 0.000396729 150.058 1 temp/skin_07_480_FH.mzML134 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998969 3466090.0 14.2759 2.09121 8 0.000366211 175.119 1 temp/skin_04_1440_OF.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998969 31121100.0 14.4573 0.0871338 8 1.52588e-05 175.119 1 temp/skin_03_600_UB.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998969 11342600.0 14.4972 0.435669 8 7.62939e-05 175.119 1 temp/skin_09_120_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464192 102 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998968 700188.0 15.4988 0.784204 8 0.000137329 175.119 1 temp/bld_plt1_05_600_1.mzML102 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00003137613 147 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998968 11673500.0 21.5181 1.34084 7 0.000244141 182.081 1 temp/skin_05_360_FH.mzML147 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010126500 138 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998968 1248400.0 20.17 3.25395 7 0.000488281 150.058 1 temp/skin_03_360_UB.mzML138 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998967 5264950.0 14.896 0.435669 8 7.62939e-05 175.119 1 temp/skin_04_240_OF.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998966 2208080.0 14.3799 0.435669 8 7.62939e-05 175.119 1 temp/skin_08_1440_OF.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 383 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998962 3781740.0 58.1245 0.0743979 8 1.52588e-05 205.097 1 temp/skin_09_720_OF.mzML383 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 127 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998961 839834.0 18.9814 2.44046 7 0.000366211 150.058 1 temp/bld_plt2_05_90_1.mzML127 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003137613 145 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99896 9272700.0 21.5354 1.42464 7 0.000259399 182.081 1 temp/skin_02_720_OF.mzML145 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998959 8213080.0 14.828 0.261401 8 4.57764e-05 175.119 1 temp/skin_03_60_OF.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998956 13907300.0 14.4476 1.13274 8 0.000198364 175.119 1 temp/skin_03_120_UB.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 151 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998953 17863000.0 21.8239 1.25703 7 0.000228882 182.081 1 temp/skin_07_120_UB.mzML151 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 379 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998952 3282450.0 58.7714 1.11597 8 0.000228882 205.097 1 temp/bld_plt2_04_120_1.mzML379 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 387 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99895 1887450.0 59.759 0.446387 8 9.15527e-05 205.097 1 temp/skin_02_90_UB.mzML387 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 124 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998945 1522300.0 18.1895 1.08943 7 0.000198364 182.081 1 temp/skin_02_90_UB.mzML124 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010126500 126 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998942 1317130.0 18.7331 3.55901 7 0.000534058 150.059 1 temp/bld_plt2_09_480_1.mzML126 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 102 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998939 10398600.0 15.1128 0.871338 8 0.000152588 175.119 1 temp/skin_11_480_UB.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998939 1192790.0 14.8927 0.609937 8 0.000106812 175.119 1 temp/bld_plt1_10_360_1.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138966 1142 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998939 4534130.0 179.174 2.67538 6 0.000457764 171.102 1 temp/skin_10_0_UB.mzML1142 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998935 4207260.0 14.1452 0.348535 8 6.10352e-05 175.119 1 temp/skin_04_720_OF.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 102 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998934 15909500.0 14.9034 1.04561 8 0.000183105 175.119 1 temp/skin_05_600_OF.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464134 108 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998933 3349900.0 16.0413 4.61212 6 0.000747681 162.113 1 temp/bld_plt2_trep_07_120_T2.mzML108 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00005464134 109 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998932 2670780.0 16.2331 4.04737 7 0.000656128 162.113 1 temp/bld_plt2_09_720_1.mzML109 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998931 13858500.0 14.3322 0.522803 8 9.15527e-05 175.119 1 temp/skin_11_30_OF.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 92 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998931 14160500.0 13.894 0.784204 8 0.000137329 175.119 1 temp/skin_09_600_UB.mzML92 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998928 21965700.0 14.604 0.871338 8 0.000152588 175.119 1 temp/skin_11_240_OF.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 119 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998927 1233740.0 17.983 3.05058 7 0.000457764 150.058 1 temp/bld_plt1_01_720_1.mzML119 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003137613 150 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998923 6624100.0 22.0502 1.34084 7 0.000244141 182.081 1 temp/skin_09_600_UB.mzML150 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 380 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998919 1110830.0 58.3263 0.37199 8 7.62939e-05 205.097 1 temp/skin_09_90_FH.mzML380 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 146 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998919 10301500.0 21.1985 1.25703 7 0.000228882 182.081 1 temp/skin_04_240_UB.mzML146 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998918 32726900.0 14.2899 0.522803 8 9.15527e-05 175.119 1 temp/skin_05_720_UB.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 114 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998916 6352180.0 16.8455 1.34084 7 0.000244141 182.081 1 temp/skin_04_0_UB.mzML114 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998915 12749300.0 14.5068 0.348535 8 6.10352e-05 175.119 1 temp/skin_03_60_FH.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464192 105 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998915 1380810.0 15.7247 0.784204 8 0.000137329 175.119 1 temp/bld_plt1_07_30_1.mzML105 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00006679518 375 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998914 3654000.0 58.0061 1.26476 8 0.000259399 205.097 1 temp/bld_plt1_04_600_1.mzML375 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998914 32812600.0 14.8001 0.609937 8 0.000106812 175.119 1 temp/skin_07_600_OF.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998913 2715560.0 14.7422 0.871338 8 0.000152588 175.119 1 temp/skin_08_30_OF.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998913 13822900.0 14.7253 0.609937 8 0.000106812 175.119 1 temp/skin_01_90_UB.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1164 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998911 3305870.0 179.269 3.03212 8 0.000518799 171.102 1 temp/skin_05_360_UB.mzML1164 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998909 13305400.0 14.6412 0.784204 8 0.000137329 175.119 1 temp/skin_07_0_OF.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998903 28663100.0 14.5053 1.04561 8 0.000183105 175.119 1 temp/skin_02_240_OF.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 128 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9989 1883120.0 18.6317 1.42464 7 0.000259399 182.081 1 temp/skin_07_60_OF.mzML128 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 92 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998898 15739800.0 13.5254 1.56841 8 0.000274658 175.119 1 temp/skin_07_30_FH.mzML92 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138966 1135 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998898 3811220.0 179.764 2.05113 6 0.000350952 171.102 1 temp/skin_01_60_UB.mzML1135 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998895 23653500.0 14.4755 1.48128 8 0.000259399 175.119 1 temp/skin_05_0_UB.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 125 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998889 718295.0 18.4708 3.35564 7 0.00050354 150.059 1 temp/bld_plt2_trep_10_120_T1.mzML125 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998889 22069500.0 14.6739 0.261401 8 4.57764e-05 175.119 1 temp/skin_05_240_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 125 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998886 576842.0 18.5055 3.66069 7 0.000549316 150.059 1 temp/bld_plt2_03_1440_1.mzML125 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679518 385 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998886 4765230.0 59.0429 1.85995 8 0.00038147 205.097 1 temp/bld_plt2_01_30_1.mzML385 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 137 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998885 849698.0 19.8657 1.93203 7 0.000289917 150.058 1 temp/skin_03_240_UB.mzML137 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679518 405 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998883 1101050.0 62.2996 0.818377 8 0.000167847 205.097 1 temp/skin_09_600_UB.mzML405 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138966 1141 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998881 3437340.0 179.555 2.49703 6 0.000427246 171.102 1 temp/skin_01_600_UB.mzML1141 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003138270 94 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998881 17013800.0 14.0535 1.39414 8 0.000244141 175.119 1 temp/skin_07_480_UB.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99888 10276900.0 14.2674 0.697071 8 0.00012207 175.119 1 temp/skin_04_1440_UB.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 125 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998879 790911.0 18.3944 1.72866 7 0.000259399 150.058 1 temp/bld_plt1_02_60_1.mzML125 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998878 8956220.0 14.3573 0.348535 8 6.10352e-05 175.119 1 temp/skin_07_30_UB.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998877 11160400.0 14.807 0.697071 8 0.00012207 175.119 1 temp/skin_04_720_FH.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 381 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998876 2178290.0 58.4321 1.56236 8 0.000320435 205.097 1 temp/skin_11_1440_FH.mzML381 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998871 29163200.0 20.8224 1.59224 7 0.000289917 182.081 1 temp/skin_07_120_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464201 163 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998869 1359750.0 23.9236 2.75618 6 0.000457764 166.086 1 temp/skin_07_720_UB.mzML163 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998864 18935300.0 14.1174 0.348535 8 6.10352e-05 175.119 1 temp/skin_11_90_OF.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 117 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998863 403278.0 17.9025 1.84365 7 0.000335693 182.081 1 temp/bld_plt1_09_1440_1.mzML117 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010126500 135 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998859 1453160.0 20.1973 3.15226 7 0.000473022 150.058 1 temp/skin_08_360_FH.mzML135 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135371 176 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998857 3888850.0 26.5113 21.3149 7 0.00354004 166.087 1 temp/skin_05_720_FH.mzML176 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998851 16857300.0 14.6759 0.174268 8 3.05176e-05 175.119 1 temp/skin_07_360_FH.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 124 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998848 881474.0 18.4843 2.64383 7 0.000396729 150.058 1 temp/bld_plt1_07_120_1.mzML124 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998846 24539100.0 14.5597 0.0871338 8 1.52588e-05 175.119 1 temp/skin_03_360_UB.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 141 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998845 999936.0 20.8038 2.64383 7 0.000396729 150.058 1 temp/bld_plt2_trep_10_120_T3.mzML141 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998843 18504200.0 14.6933 1.04561 8 0.000183105 175.119 1 temp/skin_09_360_UB.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 377 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998841 4301630.0 58.6171 1.71115 8 0.000350952 205.097 1 temp/bld_plt2_trep_07_120_T2.mzML377 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003136099 173 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998838 72074.4 26.3618 1.02167 8 0.000213623 209.092 1 temp/bld_plt2_04_720_1.mzML173 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00010126500 124 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998836 968790.0 18.5474 2.84721 7 0.000427246 150.058 1 temp/bld_plt2_07_240_1.mzML124 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679518 401 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998835 964671.0 62.2023 1.71115 8 0.000350952 205.097 1 temp/skin_07_600_FH.mzML401 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 97 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998828 1758760.0 14.5733 0.697071 8 0.00012207 175.119 1 temp/bld_plt2_trep_10_120_T2.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1144 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998826 3497620.0 178.715 2.31868 8 0.000396729 171.101 1 temp/skin_09_1440_FH.mzML1144 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998826 19165300.0 14.546 0.435669 8 7.62939e-05 175.119 1 temp/skin_11_120_OF.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 127 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998825 755245.0 18.7984 3.45732 7 0.000518799 150.059 1 temp/bld_plt2_11_240_1.mzML127 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 102 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998824 13517300.0 15.1012 0.958472 8 0.000167847 175.119 1 temp/skin_03_90_FH.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998824 16285800.0 14.1521 0.522803 8 9.15527e-05 175.119 1 temp/skin_09_30_OF.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 132 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998823 1044690.0 19.3852 3.15226 7 0.000473022 150.058 1 temp/bld_plt1_07_1440_1.mzML132 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010126500 122 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998821 667416.0 18.4303 3.15226 7 0.000473022 150.058 1 temp/bld_plt1_01_60_1.mzML122 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003137613 114 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998821 409059.0 17.1885 1.59224 7 0.000289917 182.081 1 temp/bld_plt2_03_60_1.mzML114 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998818 33509900.0 14.8617 0.0871338 8 1.52588e-05 175.119 1 temp/skin_07_480_OF.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998815 36623800.0 14.1443 0.348535 8 6.10352e-05 175.119 1 temp/skin_03_240_UB.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 379 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998812 4053310.0 58.6768 1.11597 8 0.000228882 205.097 1 temp/bld_plt2_08_09_1.mzML379 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464138 93 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998809 10152600.0 13.8766 0.684352 6 0.000106812 156.077 1 temp/skin_03_600_OF.mzML93 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998809 11826700.0 14.9684 1.39414 8 0.000244141 175.119 1 temp/skin_02_30_OF.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998807 16202800.0 14.5555 1.04561 8 0.000183105 175.119 1 temp/skin_08_600_UB.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 107 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998805 1075240.0 16.2645 1.56841 8 0.000274658 175.119 1 temp/bld_plt1_09_600_1.mzML107 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 374 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998805 3247210.0 56.5988 1.19037 8 0.000244141 205.097 1 temp/skin_08_360_FH.mzML374 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 132 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998802 1845420.0 19.6726 2.94889 7 0.000442505 150.058 1 temp/bld_plt1_trep_09_120_T3.mzML132 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9988 13975200.0 14.5953 0.784204 8 0.000137329 175.119 1 temp/skin_05_480_OF.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 94 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998796 1452740.0 14.0304 0.435669 8 7.62939e-05 175.119 1 temp/skin_10_60_UB.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1156 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998792 4791560.0 179.157 3.29966 8 0.000564575 171.102 1 temp/skin_10_90_FH.mzML1156 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99879 8032250.0 20.8362 1.08943 7 0.000198364 182.081 1 temp/skin_05_30_FH.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010126500 116 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998789 527897.0 17.5389 3.45732 7 0.000518799 150.059 1 temp/bld_plt2_trep_09_120_T3.mzML116 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 104 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998785 1148640.0 15.4541 0.784204 8 0.000137329 175.119 1 temp/bld_plt2_04_120_1.mzML104 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998784 946385.0 15.1577 1.04561 8 0.000183105 175.119 1 temp/bld_plt2_09_90_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 144 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998782 911368.0 20.841 3.45732 7 0.000518799 150.059 1 temp/bld_plt2_03_120_1.mzML144 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010108592 167 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998779 2142000.0 24.6056 1.56184 7 0.000259399 166.086 1 temp/skin_07_240_OF.mzML167 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135294 1167 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998779 6108930.0 179.39 3.03212 7 0.000518799 171.102 1 temp/skin_04_480_UB.mzML1167 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998777 5277840.0 14.3958 0.261401 8 4.57764e-05 175.119 1 temp/skin_08_60_FH.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 100 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998777 1375280.0 15.0302 0.261401 8 4.57764e-05 175.119 1 temp/bld_plt2_07_480_1.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 127 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998776 815060.0 18.7591 2.44046 7 0.000366211 150.058 1 temp/bld_plt2_01_30_1.mzML127 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003137613 130 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998775 2604790.0 18.8039 0.921824 7 0.000167847 182.081 1 temp/skin_03_240_UB.mzML130 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998775 8974880.0 14.9392 0.435669 8 7.62939e-05 175.119 1 temp/skin_07_1440_FH.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 134 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99877 1037340.0 19.8868 2.44046 7 0.000366211 150.058 1 temp/skin_04_0_FH.mzML134 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99877 8673680.0 14.4573 0.0871338 8 1.52588e-05 175.119 1 temp/skin_03_240_FH.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 382 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99877 4343530.0 59.1213 1.04157 8 0.000213623 205.097 1 temp/bld_plt2_08_480_1.mzML382 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998768 12793700.0 14.5011 0.174268 8 3.05176e-05 175.119 1 temp/skin_05_60_OF.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 391 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998768 3441430.0 60.1055 0.892775 8 0.000183105 205.097 1 temp/bld_plt1_08_240_1.mzML391 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 99 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998768 1694420.0 14.6258 0.784204 8 0.000137329 175.119 1 temp/derm_000092442.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998767 25815700.0 14.7704 0.0871338 8 1.52588e-05 175.119 1 temp/skin_04_480_UB.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1183 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998764 7439540.0 179.639 3.21048 8 0.000549316 171.102 1 temp/skin_03_90_UB.mzML1183 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010126500 141 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998763 397265.0 20.8865 2.84721 7 0.000427246 150.058 1 temp/skin_04_480_FH.mzML141 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998762 17036900.0 14.6718 0.0871338 8 1.52588e-05 175.119 1 temp/skin_07_120_UB.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998762 30083500.0 14.9485 0.522803 8 9.15527e-05 175.119 1 temp/skin_02_720_UB.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998761 17011100.0 14.6959 1.56841 8 0.000274658 175.119 1 temp/skin_09_720_UB.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99876 15730600.0 14.7988 1.04561 8 0.000183105 175.119 1 temp/skin_09_90_UB.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_09_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998754 23955600.0 14.995 0.174268 8 3.05176e-05 175.119 1 temp/skin_09_90_OF.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 104 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998751 12960700.0 15.319 0.174268 8 3.05176e-05 175.119 1 temp/skin_07_120_FH.mzML104 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 386 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998748 2254520.0 60.0859 0.595183 8 0.00012207 205.097 1 temp/skin_05_60_OF.mzML386 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 133 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998748 672964.0 19.8646 2.44046 7 0.000366211 150.058 1 temp/skin_02_480_FH.mzML133 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998746 6521840.0 14.4719 0.0871338 8 1.52588e-05 175.119 1 temp/skin_02_0_OF.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998744 11178700.0 14.4075 0.871338 8 0.000152588 175.119 1 temp/skin_02_60_FH.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 375 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998743 4483260.0 58.2796 1.26476 8 0.000259399 205.097 1 temp/bld_plt2_08_360_1.mzML375 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998742 19387800.0 14.5632 0.0 8 0.0 175.119 1 temp/skin_05_240_UB.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 379 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998741 4180750.0 59.2346 1.41356 8 0.000289917 205.097 1 temp/bld_plt1_09_1440_1.mzML379 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 151 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998732 22908200.0 21.9305 1.08943 7 0.000198364 182.081 1 temp/skin_03_1440_UB.mzML151 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 383 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998728 3320470.0 58.4329 1.78555 8 0.000366211 205.097 1 temp/bld_plt2_trep_10_120_T2.mzML383 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 387 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998727 4306400.0 59.6609 1.56236 8 0.000320435 205.097 1 temp/bld_plt2_02_30_1.mzML387 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 378 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998727 4777140.0 58.5414 1.33916 8 0.000274658 205.097 1 temp/bld_plt1_trep_07_120_T3.mzML378 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 132 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998723 970171.0 19.5116 2.54215 7 0.00038147 150.058 1 temp/bld_plt2_09_240_1.mzML132 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135294 1168 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998722 7721010.0 178.97 3.5672 8 0.000610352 171.102 1 temp/skin_09_120_UB.mzML1168 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 198 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998721 17457700.0 29.9072 1.92933 7 0.000320435 166.086 1 temp/bld_plt1_08_240_1.mzML198 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 376 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99872 4882310.0 58.6851 1.26476 8 0.000259399 205.097 1 temp/bld_plt2_01_480_1.mzML376 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998719 18318600.0 14.4859 0.174268 8 3.05176e-05 175.119 1 temp/skin_05_30_FH.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 94 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998718 14384100.0 13.9431 0.522803 8 9.15527e-05 175.119 1 temp/skin_09_720_OF.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 114 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998714 453803.0 16.878 2.59787 7 0.000473022 182.081 1 temp/bld_plt1_trep_09_120_T1.mzML114 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 99 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998714 678018.0 14.8755 0.871338 8 0.000152588 175.119 1 temp/bld_plt1_02_0_1.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 386 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998711 6178460.0 60.0605 1.78555 8 0.000366211 205.097 1 temp/bld_plt1_02_0_1.mzML386 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 375 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998708 3035860.0 57.7057 1.56236 8 0.000320435 205.097 1 temp/bld_plt1_trep_10_120_T3.mzML375 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 126 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998706 909223.0 18.7497 2.54215 7 0.00038147 150.058 1 temp/bld_plt2_04_120_1.mzML126 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135294 1177 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998705 10157000.0 179.55 3.38884 8 0.000579834 171.102 1 temp/skin_05_0_FH.mzML1177 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998702 11895400.0 14.8703 0.609937 8 0.000106812 175.119 1 temp/skin_02_720_OF.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1164 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998702 4429200.0 179.152 3.03212 7 0.000518799 171.102 1 temp/skin_08_720_OF.mzML1164 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1141 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9987 8917640.0 179.59 3.29966 8 0.000564575 171.102 1 temp/skin_09_1440_UB.mzML1141 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9987 18977900.0 14.7035 0.435669 8 7.62939e-05 175.119 1 temp/skin_05_120_OF.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998698 6673600.0 20.7155 1.67604 7 0.000305176 182.081 1 temp/skin_05_480_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998698 6381840.0 14.8323 0.435669 8 7.62939e-05 175.119 1 temp/skin_08_120_FH.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1159 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998697 8337910.0 179.48 3.29966 8 0.000564575 171.102 1 temp/skin_04_30_FH.mzML1159 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010126500 123 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998697 710099.0 18.394 3.05058 7 0.000457764 150.058 1 temp/bld_plt1_09_120_1.mzML123 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010146873 134 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998697 473301.0 19.9278 1.01686 7 0.000152588 150.058 1 temp/skin_03_720_UB.mzML134 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00010126500 127 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998696 1366190.0 18.8612 3.15226 7 0.000473022 150.058 1 temp/bld_plt2_04_720_1.mzML127 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998694 9734090.0 14.7053 0.871338 8 0.000152588 175.119 1 temp/skin_03_0_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135371 159 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998692 668749.0 23.7078 20.2124 7 0.00335693 166.086 1 temp/skin_11_90_UB.mzML159 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99869 12888000.0 14.7804 0.435669 8 7.62939e-05 175.119 1 temp/skin_03_240_OF.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1154 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998689 7887090.0 179.561 3.1213 8 0.000534058 171.102 1 temp/skin_10_240_OF.mzML1154 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 387 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998689 3405530.0 58.9998 0.0743979 8 1.52588e-05 205.097 1 temp/skin_05_120_UB.mzML387 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998687 12962300.0 14.8053 0.784204 8 0.000137329 175.119 1 temp/skin_05_720_OF.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998686 10021800.0 14.4339 0.697071 8 0.00012207 175.119 1 temp/skin_07_90_UB.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464138 89 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998683 9290200.0 13.5213 0.586587 6 9.15527e-05 156.077 1 temp/skin_11_480_OF.mzML89 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998682 20279100.0 14.89 0.609937 8 0.000106812 175.119 1 temp/skin_02_1440_UB.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99868 11051900.0 14.6242 0.261401 8 4.57764e-05 175.119 1 temp/skin_09_1440_OF.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 94 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99867 12395900.0 13.9111 0.784204 8 0.000137329 175.119 1 temp/skin_05_0_OF.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 379 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998669 3510780.0 58.1159 1.63675 8 0.000335693 205.097 1 temp/bld_plt1_trep_07_120_T2.mzML379 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138966 1152 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998669 3096020.0 179.594 3.38882 6 0.000579834 171.101 1 temp/skin_02_600_FH.mzML1152 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135371 173 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998667 1860760.0 25.2355 20.7636 7 0.00344849 166.086 1 temp/skin_03_480_UB.mzML173 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998664 2196900.0 14.6049 0.609937 8 0.000106812 175.119 1 temp/skin_08_90_OF.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 138 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998663 1395230.0 20.7611 2.23709 7 0.000335693 150.058 1 temp/bld_plt2_10_240_1.mzML138 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 102 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998662 11839000.0 15.2223 0.348535 8 6.10352e-05 175.119 1 temp/skin_04_600_FH.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998662 38417400.0 20.7416 1.42464 7 0.000259399 182.081 1 temp/skin_09_90_OF_20200811221253.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 102 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998662 8689590.0 15.0964 0.348535 8 6.10352e-05 175.119 1 temp/skin_03_30_OF.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135371 167 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99866 656795.0 25.0234 20.488 7 0.00340271 166.086 1 temp/skin_01_0_OF.mzML167 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135371 186 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99866 11739300.0 27.5212 20.2124 7 0.00335693 166.086 1 temp/skin_07_360_OF.mzML186 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003138270 105 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998657 1023340.0 15.4602 0.958472 8 0.000167847 175.119 1 temp/bld_plt1_11_600_1.mzML105 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998657 18635100.0 14.5132 0.784204 8 0.000137329 175.119 1 temp/skin_04_240_UB.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1176 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998654 5317110.0 179.737 2.31868 8 0.000396729 171.101 1 temp/skin_03_120_OF.mzML1176 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 102 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998652 9958580.0 15.143 0.174268 8 3.05176e-05 175.119 1 temp/skin_04_480_OF.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998651 1289790.0 15.3459 0.348535 8 6.10352e-05 175.119 1 temp/bld_plt1_04_600_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998648 27653100.0 14.5051 1.56841 8 0.000274658 175.119 1 temp/skin_09_90_OF_20200811221253.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 102 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998645 15070900.0 15.3261 1.13274 8 0.000198364 175.119 1 temp/skin_09_60_UB.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1191 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998644 13646000.0 179.841 2.94294 8 0.00050354 171.102 1 temp/skin_03_1440_UB.mzML1191 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998644 9855040.0 14.7373 0.348535 8 6.10352e-05 175.119 1 temp/skin_01_60_UB.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 88 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998642 7033960.0 13.0275 0.174268 8 3.05176e-05 175.119 1 temp/skin_03_90_UB.mzML88 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 105 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998642 22225500.0 15.4469 0.435669 8 7.62939e-05 175.119 1 temp/skin_09_600_OF.mzML105 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1158 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998641 4788090.0 179.777 3.92392 7 0.000671387 171.102 1 temp/skin_07_60_UB.mzML1158 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464134 105 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998641 1917380.0 15.862 3.67087 7 0.000595093 162.113 1 temp/bld_plt2_07_480_1.mzML105 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00010126500 141 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998637 650509.0 20.7443 2.74552 7 0.000411987 150.058 1 temp/skin_04_240_FH.mzML141 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010146873 137 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998633 2263820.0 19.8369 0.610114 7 9.15527e-05 150.058 1 temp/skin_03_1440_UB.mzML137 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998633 30401700.0 14.6789 0.348535 8 6.10352e-05 175.119 1 temp/skin_04_360_UB.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 104 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998631 986155.0 15.6444 1.30701 8 0.000228882 175.119 1 temp/bld_plt1_trep_10_120_T1.mzML104 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 131 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998629 746272.0 19.0739 2.74552 7 0.000411987 150.058 1 temp/bld_plt2_02_30_1.mzML131 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679518 377 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998629 4416840.0 57.2059 1.04157 8 0.000213623 205.097 1 temp/bld_plt1_03_360_1.mzML377 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 125 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998628 721956.0 18.6655 3.05058 7 0.000457764 150.058 1 temp/bld_plt2_03_720_1.mzML125 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135371 188 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998628 7532070.0 28.0373 20.5799 7 0.00341797 166.086 1 temp/skin_10_30_UB.mzML188 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 395 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998625 3586180.0 60.6976 0.595183 8 0.00012207 205.097 1 temp/skin_04_360_UB.mzML395 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 94 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998624 2833300.0 14.0216 0.958472 8 0.000167847 175.119 1 temp/skin_05_1440_UB.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 375 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998624 6135020.0 58.2252 1.33916 8 0.000274658 205.097 1 temp/bld_plt2_04_720_1.mzML375 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 132 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998622 1195120.0 19.5557 2.33878 7 0.000350952 150.058 1 temp/skin_02_720_FH.mzML132 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010108592 200 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998621 22264200.0 30.6722 2.48057 7 0.000411987 166.086 1 temp/bld_plt2_10_30_1.mzML200 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135294 1180 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99862 6480820.0 179.323 2.58622 8 0.000442505 171.101 1 temp/skin_03_600_OF.mzML1180 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006682908 165 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998617 723301.0 24.4602 2.29682 7 0.00038147 166.086 1 temp/skin_07_90_UB.mzML165 1 PHENYLALANINE ESI qTof isolated MoNA MoNA:MoNA032727 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006682908 CCMSLIB00010126500 123 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998616 636753.0 18.8049 2.74552 7 0.000411987 150.058 1 temp/bld_plt2_trep_09_120_T2.mzML123 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135371 167 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998615 3858760.0 24.4742 19.2936 7 0.00320435 166.086 1 temp/skin_05_90_UB.mzML167 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003138270 103 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998614 31409900.0 15.2286 0.435669 8 7.62939e-05 175.119 1 temp/skin_05_90_UB.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010146873 127 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998614 891611.0 18.8002 1.01686 7 0.000152588 150.058 1 temp/bld_plt1_trep_10_120_T1.mzML127 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998612 18684700.0 14.8126 0.522803 8 9.15527e-05 175.119 1 temp/skin_05_90_OF.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1155 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998611 3769810.0 178.455 3.38884 8 0.000579834 171.102 1 temp/skin_03_30_UB.mzML1155 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1179 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998611 4785820.0 179.093 3.83474 8 0.000656128 171.102 1 temp/skin_11_60_OF.mzML1179 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998609 15038200.0 14.3605 0.261401 8 4.57764e-05 175.119 1 temp/skin_04_90_FH.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1148 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998608 4134720.0 179.481 2.49704 7 0.000427246 171.101 1 temp/skin_08_0_FH.mzML1148 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010126500 122 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998606 1078510.0 17.9614 3.25395 7 0.000488281 150.058 1 temp/bld_plt2_11_60_1.mzML122 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135371 168 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998605 957355.0 24.7245 21.0393 7 0.00349426 166.086 1 temp/skin_02_90_OF.mzML168 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135294 1164 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998602 4343880.0 179.309 2.31868 8 0.000396729 171.101 1 temp/skin_03_30_OF.mzML1164 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 383 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998601 4941540.0 59.398 2.08314 8 0.000427246 205.097 1 temp/bld_plt2_02_360_1.mzML383 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9986 39098000.0 14.7352 0.435669 8 7.62939e-05 175.119 1 temp/skin_02_720_FH.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 393 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998598 2867230.0 60.276 1.19037 8 0.000244141 205.097 1 temp/skin_05_1440_FH.mzML393 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 114 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998597 911622.0 17.3673 2.17886 7 0.000396729 182.081 1 temp/bld_plt1_10_360_1.mzML114 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 400 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998595 2878450.0 61.4108 1.26476 8 0.000259399 205.097 1 temp/bld_plt1_02_90_1.mzML400 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 377 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99859 1565450.0 58.2966 0.297592 8 6.10352e-05 205.097 1 temp/skin_09_240_OF.mzML377 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998589 12164000.0 14.2929 1.30701 8 0.000228882 175.119 1 temp/skin_07_60_OF.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464138 100 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998587 12970300.0 14.8389 0.87988 6 0.000137329 156.077 1 temp/skin_09_1440_OF.mzML100 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00006679518 393 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998586 4863420.0 60.5093 1.19037 8 0.000244141 205.097 1 temp/bld_plt1_11_30_1.mzML393 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010145054 117 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998585 979211.0 17.5897 1.25592 8 0.000213623 170.093 1 temp/bld_plt2_03_720_1.mzML117 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00010108592 196 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998584 27783900.0 29.9822 2.20495 7 0.000366211 166.086 1 temp/bld_plt1_05_600_1.mzML196 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 373 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998583 2334940.0 56.671 0.520785 8 0.000106812 205.097 1 temp/skin_09_30_OF.mzML373 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 142 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998577 654494.0 21.1986 2.64383 7 0.000396729 150.058 1 temp/bld_plt2_09_720_1.mzML142 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010126500 141 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998572 449132.0 21.2034 2.94889 7 0.000442505 150.058 1 temp/bld_plt2_09_0_1.mzML141 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998568 11638500.0 14.609 0.522803 8 9.15527e-05 175.119 1 temp/skin_03_120_OF.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464138 96 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998567 8013920.0 14.3134 1.27094 6 0.000198364 156.077 1 temp/skin_02_60_OF.mzML96 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00005464138 97 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998566 7100600.0 14.2386 0.782116 6 0.00012207 156.077 1 temp/skin_11_120_OF.mzML97 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00006679518 389 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998564 1292890.0 60.4063 1.26476 8 0.000259399 205.097 1 temp/skin_01_480_FH.mzML389 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 142 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998562 659759.0 20.7902 2.44046 7 0.000366211 150.058 1 temp/skin_04_90_FH.mzML142 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679518 379 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998561 3009310.0 58.5907 1.33916 8 0.000274658 205.097 1 temp/bld_plt1_04_60_1.mzML379 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 369 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998558 5327720.0 57.4151 1.26476 8 0.000259399 205.097 1 temp/bld_plt1_11_90_1.mzML369 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 126 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998558 1092310.0 18.7577 2.64383 7 0.000396729 150.058 1 temp/bld_plt2_08_480_1.mzML126 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010126500 134 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998554 1312860.0 19.7052 3.05058 7 0.000457764 150.058 1 temp/bld_plt1_10_600_1.mzML134 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679518 395 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998553 1965120.0 60.8724 1.19037 8 0.000244141 205.097 1 temp/skin_11_60_UB.mzML395 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99855 11807100.0 14.7583 0.261401 8 4.57764e-05 175.119 1 temp/skin_04_720_UB.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 377 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998546 2730290.0 58.1792 0.520785 8 0.000106812 205.097 1 temp/skin_09_60_OF.mzML377 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 124 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998545 886192.0 18.423 2.64383 7 0.000396729 150.058 1 temp/bld_plt1_11_120_1.mzML124 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010108592 175 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998545 1957460.0 25.8005 2.20495 7 0.000366211 166.086 1 temp/skin_05_600_FH.mzML175 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 106 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998541 18750400.0 15.7886 1.13274 8 0.000198364 175.119 1 temp/skin_07_720_UB.mzML106 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 107 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998537 5346300.0 16.1132 0.522803 8 9.15527e-05 175.119 1 temp/skin_01_1440_FH.mzML107 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 384 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998536 1280910.0 58.1006 1.48796 8 0.000305176 205.097 1 temp/skin_10_720_UB.mzML384 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 140 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998535 324343.0 20.5627 2.74552 7 0.000411987 150.058 1 temp/skin_01_60_FH.mzML140 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010146873 128 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998534 982248.0 19.5026 0.406743 7 6.10352e-05 150.058 1 temp/bld_plt2_trep_10_120_T2.mzML128 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00010126500 133 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998532 1423700.0 20.1309 2.64383 7 0.000396729 150.058 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML133 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010108592 195 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998532 16457200.0 30.1002 2.48057 7 0.000411987 166.086 1 temp/bld_plt1_07_30_1.mzML195 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99853 5091720.0 14.8021 0.0 8 0.0 175.119 1 temp/skin_01_30_UB.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 151 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998529 4648490.0 22.5727 1.34084 7 0.000244141 182.081 1 temp/skin_09_240_UB.mzML151 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010126500 122 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998527 912409.0 18.5169 2.33878 7 0.000350952 150.058 1 temp/bld_plt1_09_360_1.mzML122 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003136000 104 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998521 856956.0 15.6366 0.606529 6 0.000106812 176.103 1 temp/derm_000092415.mzML104 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00010108592 199 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99852 23779100.0 30.2426 2.38869 7 0.000396729 166.086 1 temp/bld_plt2_04_1440_1.mzML199 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010126500 142 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998518 306948.0 21.3432 3.05058 7 0.000457764 150.058 1 temp/bld_plt2_07_90_1.mzML142 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010126500 122 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998517 871446.0 18.4806 2.94889 7 0.000442505 150.058 1 temp/bld_plt1_trep_07_120_T2.mzML122 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679518 385 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998516 1907610.0 58.7372 0.520785 8 0.000106812 205.097 1 temp/skin_04_360_FH.mzML385 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 138 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998515 1189870.0 20.6627 2.84721 7 0.000427246 150.058 1 temp/bld_plt1_10_120_1.mzML138 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998511 19276300.0 14.2774 0.0871338 8 1.52588e-05 175.119 1 temp/skin_04_120_FH.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 128 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998508 938666.0 18.9558 2.84721 7 0.000427246 150.058 1 temp/bld_plt2_01_1440_1.mzML128 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679257 164 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998508 987147.0 24.2999 1.37809 6 0.000228882 166.086 1 temp/skin_02_90_UB.mzML164 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003135294 1171 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998508 4568720.0 178.212 3.5672 7 0.000610352 171.102 1 temp/skin_11_480_FH.mzML1171 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679257 165 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998503 1067400.0 24.3789 2.84806 6 0.000473022 166.086 1 temp/skin_03_90_FH.mzML165 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00010126500 128 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998502 775305.0 18.795 2.94889 7 0.000442505 150.058 1 temp/bld_plt1_trep_09_120_T1.mzML128 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 94 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998495 14711000.0 14.2854 1.21987 8 0.000213623 175.119 1 temp/skin_03_720_UB.mzML94 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998495 9663060.0 14.8168 0.522803 8 9.15527e-05 175.119 1 temp/skin_01_0_OF.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010108592 168 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998494 1281550.0 25.1097 2.29682 7 0.00038147 166.086 1 temp/skin_01_360_UB.mzML168 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135371 161 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998491 1907600.0 24.2522 19.9368 7 0.00331116 166.086 1 temp/skin_02_480_FH.mzML161 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 161 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998491 958199.0 23.898 2.38869 7 0.000396729 166.086 1 temp/skin_04_480_UB.mzML161 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99849 12134700.0 14.4051 1.39414 8 0.000244141 175.119 1 temp/skin_05_0_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998487 11822900.0 20.9414 2.26266 7 0.000411987 182.081 1 temp/skin_05_720_FH.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010108592 198 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998486 24721900.0 30.5716 1.92933 7 0.000320435 166.086 1 temp/bld_plt1_05_240_1.mzML198 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 93 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998486 36183000.0 13.9409 0.609937 8 0.000106812 175.119 1 temp/skin_04_30_UB.mzML93 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010108592 159 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998485 1915860.0 23.6358 1.65371 7 0.000274658 166.086 1 temp/skin_08_720_FH.mzML159 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998484 5776580.0 15.0033 0.348535 8 6.10352e-05 175.119 1 temp/skin_07_1440_OF.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1150 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998482 3542220.0 179.61 2.31868 7 0.000396729 171.101 1 temp/skin_02_0_OF.mzML1150 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1186 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998478 4406450.0 178.968 2.6754 8 0.000457764 171.101 1 temp/skin_11_1440_UB.mzML1186 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135371 186 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998478 14586000.0 27.3792 20.3961 7 0.00338745 166.086 1 temp/skin_07_480_UB.mzML186 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 381 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998477 4034950.0 58.3093 1.78555 8 0.000366211 205.097 1 temp/bld_plt2_09_90_1.mzML381 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 162 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998477 2898460.0 24.0776 2.11308 7 0.000350952 166.086 1 temp/skin_02_720_FH.mzML162 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003137613 113 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998473 511283.0 17.2422 1.67604 7 0.000305176 182.081 1 temp/bld_plt1_11_480_1.mzML113 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138966 1141 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99847 2658240.0 179.409 2.76456 6 0.000473022 171.102 1 temp/skin_02_480_FH.mzML1141 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998466 9166610.0 14.8 0.348535 8 6.10352e-05 175.119 1 temp/skin_04_360_OF.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 149 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998465 11314300.0 21.8057 2.09506 7 0.00038147 182.081 1 temp/skin_10_720_UB.mzML149 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464138 94 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99846 7863560.0 14.0976 0.293293 6 4.57764e-05 156.077 1 temp/skin_02_120_OF.mzML94 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00006679518 383 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99846 3764430.0 59.1333 1.26476 8 0.000259399 205.097 1 temp/bld_plt2_02_120_1.mzML383 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1158 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998456 4167870.0 178.961 3.03212 8 0.000518799 171.102 1 temp/skin_02_720_FH.mzML1158 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 195 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998455 17090200.0 29.8983 1.92933 7 0.000320435 166.086 1 temp/bld_plt1_08_30_1.mzML195 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010126500 137 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998455 553216.0 20.0872 2.54215 7 0.00038147 150.058 1 temp/skin_02_60_UB.mzML137 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679518 383 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998452 3862980.0 58.7365 0.818377 8 0.000167847 205.097 1 temp/bld_plt2_05_90_1.mzML383 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998452 33501400.0 20.5527 1.75985 7 0.000320435 182.081 1 temp/skin_07_480_UB.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 100 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998452 1117160.0 15.349 0.871338 8 0.000152588 175.119 1 temp/bld_plt1_01_120_1.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 123 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998451 1381460.0 18.4892 2.84721 7 0.000427246 150.058 1 temp/bld_plt2_07_720_1.mzML123 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135371 194 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998451 12725100.0 28.4201 20.0286 7 0.00332642 166.086 1 temp/skin_07_120_UB.mzML194 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 164 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99845 2249270.0 24.0401 1.65371 7 0.000274658 166.086 1 temp/skin_09_60_OF.mzML164 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 103 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99845 4341780.0 15.0329 0.871338 8 0.000152588 175.119 1 temp/skin_08_120_OF.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464138 95 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99845 7284100.0 14.3939 0.586587 6 9.15527e-05 156.077 1 temp/skin_02_30_OF.mzML95 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00010108592 166 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99845 1914940.0 24.1663 1.92933 7 0.000320435 166.086 1 temp/skin_09_720_OF.mzML166 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135294 1178 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99845 6044990.0 179.835 3.03212 8 0.000518799 171.102 1 temp/skin_03_240_OF.mzML1178 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464138 103 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998448 14133500.0 15.1505 0.293293 6 4.57764e-05 156.077 1 temp/skin_02_360_OF.mzML103 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00005464138 103 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998446 15052300.0 15.1602 0.87988 6 0.000137329 156.077 1 temp/skin_05_600_FH.mzML103 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00006679518 371 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998445 2389120.0 56.9247 0.223194 8 4.57764e-05 205.097 1 temp/skin_08_720_FH.mzML371 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1139 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998443 2928850.0 179.435 2.58622 7 0.000442505 171.101 1 temp/skin_04_0_OF.mzML1139 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 140 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99844 4328540.0 21.0515 1.92745 7 0.000350952 182.081 1 temp/bld_plt2_09_0_1.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135371 171 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998439 1623300.0 25.2335 20.6718 7 0.00343323 166.086 1 temp/skin_05_0_UB.mzML171 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135371 164 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998438 814209.0 24.3221 20.3961 7 0.00338745 166.086 1 temp/skin_10_120_OF.mzML164 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010126500 137 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998438 495320.0 20.4564 2.74552 7 0.000411987 150.058 1 temp/skin_08_0_FH.mzML137 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010146873 136 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998436 2243960.0 20.0939 0.610114 7 9.15527e-05 150.058 1 temp/skin_08_600_FH.mzML136 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00003135294 1156 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998435 2430020.0 178.594 3.47802 8 0.000595093 171.102 1 temp/skin_04_720_FH.mzML1156 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 201 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998435 28592500.0 29.9235 2.57244 7 0.000427246 166.086 1 temp/bld_plt2_05_120_1.mzML201 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998433 12621700.0 14.5968 1.74268 8 0.000305176 175.119 1 temp/skin_05_360_OF.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138966 1162 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998427 2754910.0 178.784 1.96195 6 0.000335693 171.102 1 temp/skin_05_90_OF.mzML1162 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998425 9373890.0 14.3389 1.56841 8 0.000274658 175.119 1 temp/skin_07_600_FH.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135371 182 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998424 4974120.0 26.803 19.6611 7 0.00326538 166.086 1 temp/skin_09_600_OF.mzML182 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00005464201 163 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99842 960289.0 24.278 1.92933 6 0.000320435 166.086 1 temp/skin_07_600_UB.mzML163 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00006679518 379 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998419 4686390.0 58.6262 1.19037 8 0.000244141 205.097 1 temp/bld_plt2_10_240_1.mzML379 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679257 160 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998417 1131490.0 23.7867 1.74558 6 0.000289917 166.086 1 temp/skin_02_360_UB.mzML160 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003137613 133 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998417 1943330.0 19.4986 1.75985 7 0.000320435 182.081 1 temp/skin_02_720_UB.mzML133 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010108592 161 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998416 1112850.0 23.9351 1.65371 7 0.000274658 166.086 1 temp/skin_09_30_UB.mzML161 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998415 680780.0 17.2101 1.84365 7 0.000335693 182.081 1 temp/bld_plt1_10_600_1.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1170 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998415 8413020.0 179.856 3.38884 8 0.000579834 171.102 1 temp/skin_09_0_OF.mzML1170 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 379 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998414 4489990.0 58.2776 1.63675 8 0.000335693 205.097 1 temp/bld_plt2_10_720_1.mzML379 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 124 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998413 1011070.0 18.6999 2.33878 7 0.000350952 150.058 1 temp/bld_plt1_11_1440_1.mzML124 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010126500 121 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998411 739242.0 18.2121 3.66069 7 0.000549316 150.059 1 temp/bld_plt1_11_0_1.mzML121 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010126500 130 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998411 1640110.0 19.5995 3.35564 7 0.00050354 150.059 1 temp/bld_plt2_09_30_1.mzML130 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135294 1155 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998407 6911180.0 179.608 3.47802 8 0.000595093 171.102 1 temp/skin_02_480_UB.mzML1155 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135371 174 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998405 3622300.0 25.9228 20.3961 7 0.00338745 166.086 1 temp/skin_01_600_UB.mzML174 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 206 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998404 6650290.0 31.2801 2.84806 7 0.000473022 166.086 1 temp/bld_plt2_trep_09_120_T3.mzML206 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 373 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998403 5355640.0 57.6436 1.63675 8 0.000335693 205.097 1 temp/bld_plt1_trep_09_120_T3.mzML373 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 162 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998398 1228430.0 23.9976 19.753 7 0.00328064 166.086 1 temp/skin_03_120_OF.mzML162 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135294 1157 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998396 5209150.0 179.085 2.85376 7 0.000488281 171.101 1 temp/skin_10_480_UB.mzML1157 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010146873 134 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998394 561999.0 19.9684 0.406743 7 6.10352e-05 150.058 1 temp/skin_08_480_FH.mzML134 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00010108592 164 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998394 978401.0 24.7048 1.28622 7 0.000213623 166.086 1 temp/skin_02_0_OF.mzML164 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010126500 134 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99839 1425090.0 19.8573 2.74552 7 0.000411987 150.058 1 temp/bld_plt1_trep_10_120_T2.mzML134 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135294 1169 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998389 4874010.0 178.707 3.21048 7 0.000549316 171.102 1 temp/skin_03_600_FH.mzML1169 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 385 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99838 3841560.0 59.2143 0.743979 8 0.000152588 205.097 1 temp/bld_plt1_09_120_1.mzML385 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 392 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998379 2355410.0 59.5815 0.967173 8 0.000198364 205.097 1 temp/skin_03_240_OF.mzML392 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 136 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998375 530927.0 20.1621 2.54215 7 0.00038147 150.058 1 temp/skin_08_30_FH.mzML136 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135294 1160 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998361 9339850.0 179.42 3.1213 8 0.000534058 171.102 1 temp/skin_07_360_OF.mzML1160 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1157 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99836 5330490.0 179.386 3.83474 7 0.000656128 171.102 1 temp/skin_07_240_FH.mzML1157 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135371 163 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998359 1333250.0 23.6681 21.0393 7 0.00349426 166.086 1 temp/skin_02_240_OF.mzML163 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 402 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998358 2643050.0 62.0247 0.595183 8 0.00012207 205.097 1 temp/skin_02_0_FH.mzML402 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138966 1165 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998356 4171990.0 181.198 2.22949 6 0.00038147 171.102 1 temp/skin_07_600_OF.mzML1165 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135294 1154 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998355 2635700.0 178.898 2.76458 7 0.000473022 171.101 1 temp/skin_07_240_OF.mzML1154 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464134 105 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998353 1898680.0 15.9239 3.765 6 0.000610352 162.113 1 temp/bld_plt1_11_1440_1.mzML105 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00010108592 163 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998353 1907910.0 24.1635 1.56184 7 0.000259399 166.086 1 temp/skin_03_30_FH.mzML163 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135371 179 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998352 6168300.0 26.3793 20.7636 7 0.00344849 166.086 1 temp/skin_03_600_UB.mzML179 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003138966 1180 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998348 4265580.0 178.953 2.85374 6 0.000488281 171.102 1 temp/skin_03_120_FH.mzML1180 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00010108592 185 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998344 10049100.0 27.7874 2.20495 7 0.000366211 166.086 1 temp/skin_10_60_UB.mzML185 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005464138 94 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998342 16264100.0 14.0691 0.586587 7 9.15527e-05 156.077 1 temp/skin_09_30_OF.mzML94 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00010108592 181 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998341 6516510.0 26.9098 2.38869 7 0.000396729 166.086 1 temp/skin_03_720_OF.mzML181 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003136000 124 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998341 13946600.0 18.1115 0.433235 6 7.62939e-05 176.103 1 temp/skin_09_0_OF.mzML124 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00010146873 137 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998337 1898010.0 20.7008 0.915171 7 0.000137329 150.058 1 temp/bld_plt1_03_480_1.mzML137 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00010126500 123 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998336 1214730.0 18.1807 3.45732 7 0.000518799 150.059 1 temp/bld_plt1_05_480_1.mzML123 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135371 162 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998333 884033.0 24.2278 19.4774 7 0.00323486 166.086 1 temp/skin_02_60_OF.mzML162 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 198 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998331 21528600.0 30.2677 2.38869 7 0.000396729 166.086 1 temp/bld_plt2_04_360_1.mzML198 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 196 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998328 33213000.0 30.1731 2.57244 7 0.000427246 166.086 1 temp/bld_plt2_07_720_1.mzML196 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998327 13709300.0 14.5909 0.348535 8 6.10352e-05 175.119 1 temp/skin_09_240_OF.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 382 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998327 5142240.0 58.733 2.00874 8 0.000411987 205.097 1 temp/bld_plt2_08_0_1.mzML382 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 165 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998325 2872930.0 24.3486 2.57244 7 0.000427246 166.086 1 temp/skin_09_720_FH.mzML165 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 186 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998322 3234010.0 28.3067 2.93993 7 0.000488281 166.086 1 temp/skin_01_30_OF.mzML186 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 377 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998321 2350760.0 57.8565 0.223194 8 4.57764e-05 205.097 1 temp/skin_02_360_FH.mzML377 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 198 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998315 24791300.0 30.0695 3.21555 7 0.000534058 166.087 1 temp/bld_plt2_07_240_1.mzML198 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135294 1145 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998313 3004870.0 178.651 3.29966 8 0.000564575 171.102 1 temp/skin_09_600_UB.mzML1145 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135371 197 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998312 13265200.0 28.9017 21.223 7 0.00352478 166.087 1 temp/skin_09_90_OF_20200811221253.mzML197 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 174 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998308 6443170.0 25.5836 2.11308 7 0.000350952 166.086 1 temp/skin_03_360_FH.mzML174 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135294 1168 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998306 4010920.0 179.701 3.1213 7 0.000534058 171.102 1 temp/skin_07_240_UB.mzML1168 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 386 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998305 4775960.0 58.7947 1.04157 8 0.000213623 205.097 1 temp/bld_plt1_05_60_1.mzML386 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998305 17120900.0 14.8105 0.261401 8 4.57764e-05 175.119 1 temp/skin_07_90_OF.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1145 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998299 4181410.0 179.27 3.83474 7 0.000656128 171.102 1 temp/skin_01_1440_UB.mzML1145 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1142 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998299 5332540.0 179.511 3.03212 8 0.000518799 171.102 1 temp/skin_07_1440_UB.mzML1142 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998299 15680100.0 14.4167 0.609937 8 0.000106812 175.119 1 temp/skin_02_480_UB.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135371 180 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998298 2694470.0 27.0585 21.0393 7 0.00349426 166.086 1 temp/skin_10_0_FH.mzML180 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 392 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998296 2146270.0 59.4621 0.669581 8 0.000137329 205.097 1 temp/skin_07_240_UB.mzML392 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 420 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998295 711715.0 63.9448 0.892775 8 0.000183105 205.097 1 temp/skin_03_360_UB.mzML420 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 123 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998292 1123110.0 18.3893 2.84721 7 0.000427246 150.058 1 temp/bld_plt1_04_240_1.mzML123 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679518 382 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998292 1911150.0 59.6864 0.967173 8 0.000198364 205.097 1 temp/skin_02_600_OF.mzML382 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464134 105 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998288 1801820.0 15.6778 4.42387 7 0.000717163 162.113 1 temp/bld_plt2_09_0_1.mzML105 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00010126500 130 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998287 1062760.0 19.5308 2.33878 7 0.000350952 150.058 1 temp/bld_plt1_10_60_1.mzML130 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00005464201 163 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998284 716192.0 24.1922 2.29682 6 0.00038147 166.086 1 temp/skin_02_360_OF.mzML163 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998282 21386800.0 14.5679 0.435669 8 7.62939e-05 175.119 1 temp/skin_02_360_UB.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679131 160 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998279 1237360.0 24.1468 1.74558 6 0.000289917 166.086 1 temp/skin_01_360_OF.mzML160 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037053 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679131 CCMSLIB00010126500 122 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998279 991605.0 18.2437 3.05058 7 0.000457764 150.058 1 temp/bld_plt1_05_1440_1.mzML122 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010108592 198 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998278 17771600.0 30.07 2.29682 7 0.00038147 166.086 1 temp/bld_plt2_08_60_1.mzML198 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135371 185 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998278 9003820.0 27.3098 21.0393 7 0.00349426 166.086 1 temp/skin_05_0_FH.mzML185 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135294 1164 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998277 5945740.0 179.057 4.10228 8 0.000701904 171.102 1 temp/skin_05_720_UB.mzML1164 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 379 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998275 1600280.0 59.3196 0.743979 8 0.000152588 205.097 1 temp/skin_02_90_FH.mzML379 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 183 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998272 9022740.0 27.4735 20.3961 7 0.00338745 166.086 1 temp/skin_10_60_FH.mzML183 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998269 1150310.0 15.2955 0.871338 8 0.000152588 175.119 1 temp/bld_plt1_trep_09_120_T2.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 101 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998269 797385.0 15.3263 1.48128 8 0.000259399 175.119 1 temp/bld_plt2_04_0_1.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 121 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998268 1186650.0 18.1972 2.84721 7 0.000427246 150.058 1 temp/bld_plt1_01_600_1.mzML121 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010108592 201 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998267 30006900.0 30.2229 2.48057 7 0.000411987 166.086 1 temp/bld_plt1_05_480_1.mzML201 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 210 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998266 3806270.0 32.091 2.38869 7 0.000396729 166.086 1 temp/bld_plt2_trep_09_120_T2.mzML210 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 391 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998266 7325520.0 60.1196 1.41356 8 0.000289917 205.097 1 temp/bld_plt2_11_360_1.mzML391 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 172 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998256 6526110.0 25.8134 20.1205 7 0.00334167 166.086 1 temp/skin_11_0_OF.mzML172 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 373 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998255 1835420.0 58.3351 0.297592 8 6.10352e-05 205.097 1 temp/skin_02_360_UB.mzML373 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 127 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998254 880011.0 18.7267 3.05058 7 0.000457764 150.058 1 temp/bld_plt2_trep_07_120_T2.mzML127 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135371 163 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998253 1856830.0 24.3729 20.3961 7 0.00338745 166.086 1 temp/skin_05_60_FH.mzML163 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135371 197 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998252 27741800.0 29.0681 20.5799 7 0.00341797 166.086 1 temp/skin_03_480_OF.mzML197 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010146873 134 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998251 1799110.0 19.7391 0.915171 7 0.000137329 150.058 1 temp/bld_plt1_05_60_1.mzML134 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00003135294 1163 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998247 3963360.0 179.302 3.29966 7 0.000564575 171.102 1 temp/skin_04_360_FH.mzML1163 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010146873 138 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998243 677158.0 20.3976 1.01686 7 0.000152588 150.058 1 temp/skin_07_720_OF.mzML138 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00006679257 162 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998243 721198.0 24.202 1.92933 6 0.000320435 166.086 1 temp/skin_08_1440_UB.mzML162 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00010108592 170 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998242 1366390.0 25.0195 2.38869 7 0.000396729 166.086 1 temp/skin_01_120_FH.mzML170 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679971 789 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998242 822403.0 120.893 0.314521 12 9.15527e-05 291.086 1 temp/skin_11_30_UB.mzML789 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135371 166 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998242 1267890.0 24.2662 20.5799 7 0.00341797 166.086 1 temp/skin_05_90_OF.mzML166 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135294 1173 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998241 5089420.0 180.216 2.58622 8 0.000442505 171.101 1 temp/skin_01_120_OF.mzML1173 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135371 164 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998241 1468920.0 24.3857 20.5799 7 0.00341797 166.086 1 temp/skin_04_480_FH.mzML164 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010146873 141 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998237 971194.0 21.0285 0.0 7 0.0 150.058 1 temp/skin_02_0_FH.mzML141 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00003135294 1162 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998236 9326970.0 179.889 2.85376 8 0.000488281 171.101 1 temp/skin_09_600_OF.mzML1162 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135371 190 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998235 19467700.0 28.1813 20.3961 7 0.00338745 166.086 1 temp/skin_07_480_OF.mzML190 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 196 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998232 15755100.0 30.215 2.38869 7 0.000396729 166.086 1 temp/bld_plt2_08_1440_1.mzML196 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005464134 109 ccms_peak/raw_data/bld_plt2_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998232 2109140.0 16.2812 4.518 6 0.000732422 162.113 1 temp/bld_plt2_trep_07_120_T3.mzML109 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003135294 1151 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998231 4967930.0 179.544 3.1213 8 0.000534058 171.102 1 temp/skin_08_240_UB.mzML1151 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464134 109 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99823 2757270.0 16.1964 3.765 6 0.000610352 162.113 1 temp/bld_plt2_09_240_1.mzML109 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003135294 1143 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998228 4804170.0 178.928 2.94294 8 0.00050354 171.102 1 temp/skin_09_90_UB.mzML1143 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 403 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998228 2179910.0 61.2465 0.148796 8 3.05176e-05 205.097 1 temp/skin_03_600_OF.mzML403 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 164 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998227 1792940.0 24.3143 2.11308 7 0.000350952 166.086 1 temp/skin_04_1440_UB.mzML164 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010126500 128 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998227 744640.0 19.1462 2.74552 7 0.000411987 150.058 1 temp/bld_plt1_07_30_1.mzML128 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135371 163 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998227 2698050.0 24.1105 20.6718 7 0.00343323 166.086 1 temp/skin_11_30_FH.mzML163 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 170 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998224 1062470.0 25.4381 2.57244 7 0.000427246 166.086 1 temp/skin_02_480_UB.mzML170 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 373 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998222 1329360.0 57.5549 0.0 8 0.0 205.097 1 temp/skin_02_480_OF.mzML373 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 165 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998222 3626280.0 25.011 2.11308 7 0.000350952 166.086 1 temp/skin_07_0_UB.mzML165 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 170 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998221 2834580.0 25.1346 2.11308 7 0.000350952 166.086 1 temp/skin_05_0_OF.mzML170 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 168 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998221 3090100.0 24.4537 2.57244 7 0.000427246 166.086 1 temp/skin_01_600_OF.mzML168 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135371 174 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998219 16537100.0 26.1241 20.488 7 0.00340271 166.086 1 temp/skin_08_600_UB.mzML174 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 380 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998218 6471020.0 58.5004 1.93435 8 0.000396729 205.097 1 temp/bld_plt2_05_0_1.mzML380 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 140 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998218 541456.0 20.681 3.15226 7 0.000473022 150.058 1 temp/skin_03_30_UB.mzML140 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679257 163 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998218 1461410.0 24.3814 1.46997 6 0.000244141 166.086 1 temp/skin_08_30_FH.mzML163 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00010108592 163 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998217 2118080.0 24.2166 1.92933 7 0.000320435 166.086 1 temp/skin_10_720_FH.mzML163 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010126500 128 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998213 543972.0 18.7551 2.23709 7 0.000335693 150.058 1 temp/bld_plt1_03_360_1.mzML128 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138966 1153 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998212 4594700.0 179.066 2.94292 6 0.00050354 171.102 1 temp/skin_09_240_UB.mzML1153 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135371 162 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998209 2146750.0 24.1564 20.1205 7 0.00334167 166.086 1 temp/skin_08_360_UB.mzML162 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 376 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998208 5700460.0 57.3288 1.11597 8 0.000228882 205.097 1 temp/skin_03_0_UB.mzML376 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464134 107 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998207 1546590.0 16.0024 3.67087 7 0.000595093 162.113 1 temp/bld_plt1_05_240_1.mzML107 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00006679518 388 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998206 10473900.0 59.3014 0.446387 8 9.15527e-05 205.097 1 temp/skin_04_60_FH.mzML388 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 169 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998206 4259050.0 24.8876 20.3043 7 0.00337219 166.086 1 temp/skin_05_120_OF.mzML169 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 394 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998206 1122410.0 61.0623 0.892775 8 0.000183105 205.097 1 temp/skin_10_30_FH.mzML394 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 204 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998204 13404200.0 31.3042 2.11308 7 0.000350952 166.086 1 temp/bld_plt2_04_90_1.mzML204 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 174 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998204 6116430.0 25.6205 1.37809 7 0.000228882 166.086 1 temp/skin_09_0_FH.mzML174 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679257 166 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998202 2304210.0 24.519 2.75618 6 0.000457764 166.086 1 temp/skin_05_600_OF.mzML166 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00010108592 172 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998201 3462630.0 25.5194 2.48057 7 0.000411987 166.086 1 temp/skin_04_30_FH.mzML172 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005464138 97 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998201 17644100.0 14.3085 0.293293 7 4.57764e-05 156.077 1 temp/skin_09_480_OF.mzML97 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135371 191 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998197 18830400.0 28.7639 20.488 7 0.00340271 166.086 1 temp/skin_03_90_OF.mzML191 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679257 178 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998196 2138160.0 27.0187 1.37809 6 0.000228882 166.086 1 temp/skin_01_0_UB.mzML178 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003135371 172 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998195 1136320.0 25.9039 20.5799 7 0.00341797 166.086 1 temp/skin_03_720_FH.mzML172 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00005464134 108 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998194 1561830.0 16.1253 3.3885 7 0.000549316 162.113 1 temp/bld_plt1_08_240_1.mzML108 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00010108592 201 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998193 18917000.0 30.0983 1.83746 7 0.000305176 166.086 1 temp/bld_plt1_10_0_1.mzML201 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998193 24973000.0 14.9271 0.348535 8 6.10352e-05 175.119 1 temp/skin_08_360_FH.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 121 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998193 525509.0 18.0445 1.67604 7 0.000305176 182.081 1 temp/bld_plt1_11_30_1.mzML121 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135371 162 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998192 2698440.0 24.003 20.3043 7 0.00337219 166.086 1 temp/skin_11_360_OF.mzML162 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010126500 125 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998192 823334.0 18.8504 3.25395 7 0.000488281 150.058 1 temp/bld_plt1_04_60_1.mzML125 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010108592 164 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998192 2095300.0 24.4137 1.92933 7 0.000320435 166.086 1 temp/skin_10_720_OF.mzML164 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 382 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998191 5020520.0 59.763 1.56236 8 0.000320435 205.097 1 temp/bld_plt2_04_0_1.mzML382 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 169 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99819 2751140.0 24.7366 2.11308 7 0.000350952 166.086 1 temp/skin_05_240_UB.mzML169 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135371 189 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998187 6519000.0 28.3082 20.8555 7 0.00346375 166.086 1 temp/skin_07_120_OF.mzML189 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 162 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998187 2355600.0 24.1137 2.20495 7 0.000366211 166.086 1 temp/skin_02_1440_UB.mzML162 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006680071 1334 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998187 218467.0 206.175 0.504121 17 0.000183105 363.217 1 temp/bld_plt2_04_1440_1.mzML1334 1 CORTISOL ESI Orbitrap isolated MoNA MoNA:MoNA037253 M+H 363.217 0.0 1.0 C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@](C(=O)CO)([C@@]4(C)C[C@@H]([C@@H]31)O)O """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680071 CCMSLIB00006679518 407 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998186 1124540.0 62.547 0.669581 8 0.000137329 205.097 1 temp/skin_05_0_OF.mzML407 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 385 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998185 2724380.0 59.3285 1.04157 8 0.000213623 205.097 1 temp/skin_05_120_FH.mzML385 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1150 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998184 2647160.0 179.413 2.31868 7 0.000396729 171.101 1 temp/skin_02_480_OF.mzML1150 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464134 107 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998183 2330980.0 15.9006 4.23562 6 0.000686646 162.113 1 temp/bld_plt2_11_60_1.mzML107 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003137613 119 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998183 627578.0 17.8695 1.84365 7 0.000335693 182.081 1 temp/bld_plt1_05_240_1.mzML119 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 393 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998182 5491880.0 59.9601 0.446387 8 9.15527e-05 205.097 1 temp/skin_04_0_FH.mzML393 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 185 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998181 12663300.0 27.5851 20.3961 7 0.00338745 166.086 1 temp/skin_03_600_FH.mzML185 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135371 162 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998181 1364900.0 23.7866 20.0286 7 0.00332642 166.086 1 temp/skin_11_120_OF.mzML162 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 364 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998181 2758570.0 55.6108 0.967173 8 0.000198364 205.097 1 temp/skin_02_1440_UB.mzML364 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 177 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998175 4199910.0 26.5988 21.5905 7 0.00358582 166.087 1 temp/skin_07_240_FH.mzML177 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135294 1155 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998173 4914060.0 179.215 3.92392 8 0.000671387 171.102 1 temp/skin_08_30_OF.mzML1155 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010126500 124 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998172 917852.0 18.4259 2.74552 7 0.000411987 150.058 1 temp/bld_plt1_11_30_1.mzML124 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679257 165 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998172 1322160.0 23.8588 2.0212 6 0.000335693 166.086 1 temp/skin_10_480_UB.mzML165 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679266 1392 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998171 30878500.0 204.179 2.73999 4 0.000701904 256.169 1 temp/diphen_calcurve_500ngmL_2_2.mzML1392 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00010108592 174 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998171 8111960.0 26.2762 2.20495 7 0.000366211 166.086 1 temp/skin_10_600_UB.mzML174 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005464134 101 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998167 2012410.0 15.2016 3.765 6 0.000610352 162.113 1 temp/bld_plt1_05_1440_1.mzML101 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003135371 171 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998166 1375580.0 25.1572 20.3043 7 0.00337219 166.086 1 temp/skin_05_360_FH.mzML171 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135371 179 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998165 5462230.0 26.3352 20.6718 7 0.00343323 166.086 1 temp/skin_03_360_UB.mzML179 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 166 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998165 1334370.0 24.3543 2.75618 7 0.000457764 166.086 1 temp/skin_10_360_FH.mzML166 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005464138 93 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998164 8576210.0 13.9405 0.488822 7 7.62939e-05 156.077 1 temp/skin_07_0_FH.mzML93 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135371 166 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998163 1049270.0 24.2661 20.2124 7 0.00335693 166.086 1 temp/skin_07_240_UB.mzML166 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 175 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998163 2113710.0 26.3252 2.66431 7 0.000442505 166.086 1 temp/skin_09_1440_UB.mzML175 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 399 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998162 1892240.0 60.1631 0.595183 8 0.00012207 205.097 1 temp/skin_09_600_FH.mzML399 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 386 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998162 4110940.0 60.5683 1.04157 8 0.000213623 205.097 1 temp/bld_plt2_07_480_1.mzML386 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 162 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998161 1430290.0 24.5199 19.8449 7 0.0032959 166.086 1 temp/skin_04_30_OF.mzML162 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135371 177 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99816 2473810.0 26.5217 20.8555 7 0.00346375 166.086 1 temp/skin_10_0_UB.mzML177 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 164 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998157 2810800.0 24.726 2.20495 7 0.000366211 166.086 1 temp/skin_07_480_FH.mzML164 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 378 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998155 4104350.0 57.9557 1.56236 8 0.000320435 205.097 1 temp/bld_plt2_trep_09_120_T3.mzML378 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464134 108 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998153 2603280.0 16.2371 3.48262 7 0.000564575 162.113 1 temp/bld_plt1_09_120_1.mzML108 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003135294 1149 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998149 3374530.0 179.7 2.6754 7 0.000457764 171.101 1 temp/skin_09_60_OF.mzML1149 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135371 173 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998149 7528770.0 25.7075 20.3961 7 0.00338745 166.086 1 temp/skin_04_240_FH.mzML173 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010126500 126 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998148 1293990.0 18.6765 2.94889 7 0.000442505 150.058 1 temp/bld_plt1_11_600_1.mzML126 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679518 395 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998145 1158400.0 61.4896 1.04157 8 0.000213623 205.097 1 temp/skin_07_90_UB.mzML395 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1167 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998141 5607180.0 179.332 3.29966 8 0.000564575 171.102 1 temp/skin_04_0_UB.mzML1167 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 163 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998141 1088100.0 23.7941 2.0212 7 0.000335693 166.086 1 temp/skin_10_120_UB.mzML163 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 195 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998138 18418800.0 30.1639 2.11308 7 0.000350952 166.086 1 temp/bld_plt1_trep_07_120_T2.mzML195 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 179 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998135 6263510.0 26.9093 1.92933 7 0.000320435 166.086 1 temp/skin_10_240_OF.mzML179 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679257 167 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998135 1227450.0 24.963 2.0212 6 0.000335693 166.086 1 temp/skin_02_0_FH.mzML167 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003135371 199 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998133 20844900.0 30.0367 20.3043 7 0.00337219 166.086 1 temp/bld_plt2_05_360_1.mzML199 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135371 165 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998133 1939950.0 24.4467 19.5693 7 0.00325012 166.086 1 temp/skin_11_30_UB.mzML165 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010126500 132 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998133 591942.0 19.25 3.05058 7 0.000457764 150.058 1 temp/skin_07_360_FH.mzML132 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010108592 194 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998131 30937800.0 29.9929 2.66431 7 0.000442505 166.086 1 temp/bld_plt2_07_90_1.mzML194 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 162 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998123 1581680.0 24.3388 2.75618 7 0.000457764 166.086 1 temp/skin_05_1440_OF.mzML162 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108592 CCMSLIB00010108592 207 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998123 9663440.0 31.306 2.48057 7 0.000411987 166.086 1 temp/bld_plt2_09_90_1.mzML207 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 197 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998123 27121300.0 29.9323 2.11308 7 0.000350952 166.086 1 temp/bld_plt1_05_60_1.mzML197 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135294 1176 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998123 5707160.0 178.852 2.85376 8 0.000488281 171.101 1 temp/skin_11_720_UB.mzML1176 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 381 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998122 495857.0 60.645 0.0743979 7 1.52588e-05 205.097 1 temp/skin_08_90_FH.mzML381 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 165 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998122 1705010.0 24.5375 20.6718 7 0.00343323 166.086 1 temp/skin_04_720_FH.mzML165 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135371 161 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998122 1991150.0 24.1988 19.5693 7 0.00325012 166.086 1 temp/skin_02_360_FH.mzML161 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998121 11378500.0 14.9035 0.261401 8 4.57764e-05 175.119 1 temp/skin_01_600_UB.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 378 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998121 3271390.0 58.1499 1.78555 8 0.000366211 205.097 1 temp/bld_plt2_03_1440_1.mzML378 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 198 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99812 31949600.0 30.1391 2.0212 7 0.000335693 166.086 1 temp/bld_plt1_07_600_1.mzML198 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010126500 144 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998117 198381.0 21.3697 1.83035 7 0.000274658 150.058 1 temp/skin_02_600_FH.mzML144 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010108592 187 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998116 6492930.0 27.6134 2.11308 7 0.000350952 166.086 1 temp/skin_09_1440_OF.mzML187 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 374 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998116 2089810.0 56.5585 0.818377 8 0.000167847 205.097 1 temp/skin_05_30_OF.mzML374 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 175 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998116 4119770.0 25.6148 20.6718 7 0.00343323 166.086 1 temp/skin_04_60_UB.mzML175 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00005464138 103 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998115 23317800.0 15.3397 0.0977645 7 1.52588e-05 156.077 1 temp/skin_09_0_OF.mzML103 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00010108592 170 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998115 1168740.0 25.0371 2.57244 7 0.000427246 166.086 1 temp/skin_07_60_OF.mzML170 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 164 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998115 975015.0 24.4457 2.75618 7 0.000457764 166.086 1 temp/skin_09_60_UB.mzML164 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135371 161 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998114 1107750.0 24.3213 19.8449 7 0.0032959 166.086 1 temp/skin_05_1440_UB.mzML161 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 201 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998114 32186500.0 30.4601 2.29682 7 0.00038147 166.086 1 temp/bld_plt2_09_480_1.mzML201 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138966 1156 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99811 2816410.0 178.715 2.22949 6 0.00038147 171.102 1 temp/skin_05_1440_OF.mzML1156 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135294 1153 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99811 4100880.0 179.265 3.03212 8 0.000518799 171.102 1 temp/skin_04_0_FH.mzML1153 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 371 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998107 1663900.0 57.1589 1.11597 8 0.000228882 205.097 1 temp/skin_08_360_UB.mzML371 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1138 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998107 3448090.0 179.142 3.38884 7 0.000579834 171.102 1 temp/skin_01_600_FH.mzML1138 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 197 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998106 19179200.0 30.0432 1.92933 7 0.000320435 166.086 1 temp/bld_plt1_trep_10_120_T1.mzML197 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005716772 376 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998105 2752760.0 58.2648 0.297592 8 6.10352e-05 205.097 1 temp/skin_05_60_UB.mzML376 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00006679257 175 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998101 1397200.0 26.1648 2.20495 6 0.000366211 166.086 1 temp/skin_08_120_UB.mzML175 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679518 391 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998099 3266330.0 58.7909 1.56236 8 0.000320435 205.097 1 temp/skin_09_360_FH.mzML391 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 452 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998099 2414730.0 69.4549 1.19037 8 0.000244141 205.097 1 temp/skin_11_360_UB.mzML452 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 376 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998098 4234050.0 58.118 1.41356 8 0.000289917 205.097 1 temp/bld_plt2_04_1440_1.mzML376 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 412 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998097 2040250.0 61.9866 0.446387 8 9.15527e-05 205.097 1 temp/skin_03_1440_FH.mzML412 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 174 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998096 2785190.0 25.8518 20.2124 7 0.00335693 166.086 1 temp/skin_09_600_UB.mzML174 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 161 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998096 927914.0 23.9273 2.48057 7 0.000411987 166.086 1 temp/skin_08_1440_FH.mzML161 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679257 176 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998096 2323800.0 26.5172 3.30742 6 0.000549316 166.087 1 temp/skin_07_60_UB.mzML176 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00010108592 158 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998095 1469010.0 23.4621 2.38869 7 0.000396729 166.086 1 temp/skin_11_90_FH.mzML158 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135294 1151 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998094 5563480.0 179.283 3.1213 8 0.000534058 171.102 1 temp/skin_08_1440_FH.mzML1151 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135371 185 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998094 5255080.0 27.4526 20.3961 7 0.00338745 166.086 1 temp/skin_07_360_FH.mzML185 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135371 186 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998094 12131200.0 27.237 20.7636 7 0.00344849 166.086 1 temp/skin_03_120_UB.mzML186 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 166 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998093 3104100.0 24.4185 1.74558 7 0.000289917 166.086 1 temp/skin_04_90_UB.mzML166 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005464138 97 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998092 12207400.0 14.3582 0.488822 7 7.62939e-05 156.077 1 temp/skin_09_240_OF.mzML97 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00010108592 196 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998091 25604000.0 30.0896 1.92933 7 0.000320435 166.086 1 temp/bld_plt1_09_360_1.mzML196 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 388 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998087 1864010.0 59.0953 0.595183 8 0.00012207 205.097 1 temp/skin_03_30_OF.mzML388 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 372 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998087 2748980.0 56.4257 1.56236 8 0.000320435 205.097 1 temp/skin_11_240_OF.mzML372 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 180 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998086 8159530.0 26.7443 3.0318 7 0.00050354 166.087 1 temp/skin_09_720_UB.mzML180 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 164 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998085 2537650.0 24.2865 2.0212 7 0.000335693 166.086 1 temp/skin_02_60_UB.mzML164 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 204 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998084 17564600.0 31.2783 2.29682 7 0.00038147 166.086 1 temp/bld_plt2_trep_09_120_T1.mzML204 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135371 181 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998083 5996060.0 27.2882 20.7636 7 0.00344849 166.086 1 temp/skin_05_240_FH.mzML181 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135371 193 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998082 6715510.0 29.3065 20.6718 7 0.00343323 166.086 1 temp/skin_01_60_OF.mzML193 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 167 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998082 3005000.0 24.8026 2.11308 7 0.000350952 166.086 1 temp/skin_02_600_OF.mzML167 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679257 164 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998081 2572370.0 24.3445 2.75618 6 0.000457764 166.086 1 temp/skin_11_60_OF.mzML164 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00010108592 199 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998078 26755900.0 30.2164 2.48057 7 0.000411987 166.086 1 temp/bld_plt1_09_600_1.mzML199 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 180 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998076 4288010.0 26.7526 2.84806 7 0.000473022 166.086 1 temp/skin_10_90_FH.mzML180 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135371 200 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998074 19747200.0 30.6694 19.9368 7 0.00331116 166.086 1 temp/bld_plt1_07_120_1.mzML200 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 398 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998072 2926900.0 60.8778 0.818377 8 0.000167847 205.097 1 temp/skin_11_480_OF.mzML398 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 129 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99807 959442.0 19.2971 2.54215 7 0.00038147 150.058 1 temp/bld_plt1_05_240_1.mzML129 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679518 388 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998069 800004.0 60.8605 0.967173 8 0.000198364 205.097 1 temp/skin_08_1440_UB.mzML388 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464138 98 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998068 10066500.0 14.3547 1.07541 7 0.000167847 156.077 1 temp/skin_07_30_FH.mzML98 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135294 1167 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998067 9637790.0 179.546 3.38884 8 0.000579834 171.102 1 temp/skin_07_120_UB.mzML1167 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135371 166 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998066 2703530.0 24.6229 19.6611 7 0.00326538 166.086 1 temp/skin_05_60_UB.mzML166 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010126500 136 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998065 651753.0 19.5928 3.15226 7 0.000473022 150.058 1 temp/skin_01_600_OF.mzML136 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138966 1136 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998065 2745950.0 178.611 2.22949 6 0.00038147 171.102 1 temp/skin_02_0_UB.mzML1136 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135371 163 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998064 955086.0 24.4939 19.9368 7 0.00331116 166.086 1 temp/skin_01_720_FH.mzML163 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135371 166 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998059 3578140.0 24.4332 20.488 7 0.00340271 166.086 1 temp/skin_04_0_UB.mzML166 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003138270 103 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998057 26765100.0 15.0052 0.435669 8 7.62939e-05 175.119 1 temp/skin_03_480_UB.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1187 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998055 7973720.0 179.531 3.47802 8 0.000595093 171.102 1 temp/skin_09_600_FH.mzML1187 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 162 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998055 1546720.0 24.1199 1.92933 7 0.000320435 166.086 1 temp/skin_02_600_FH.mzML162 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138966 1141 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998055 2355690.0 178.753 3.29964 6 0.000564575 171.101 1 temp/skin_09_30_UB.mzML1141 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679518 380 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998052 1222500.0 58.4972 0.967173 8 0.000198364 205.097 1 temp/skin_04_360_OF.mzML380 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 386 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998052 2156220.0 59.5179 0.595183 8 0.00012207 205.097 1 temp/skin_07_600_UB.mzML386 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 166 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99805 641803.0 24.8482 1.0106 7 0.000167847 166.086 1 temp/skin_01_90_FH.mzML166 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 194 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998049 6174010.0 29.0745 2.38869 7 0.000396729 166.086 1 temp/skin_01_30_UB.mzML194 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 202 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998049 21692600.0 30.2556 2.29682 7 0.00038147 166.086 1 temp/bld_plt1_trep_09_120_T1.mzML202 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010126500 125 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998044 862076.0 19.0003 3.05058 7 0.000457764 150.058 1 temp/bld_plt1_05_600_1.mzML125 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679518 375 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998041 1195980.0 58.0932 0.595183 8 0.00012207 205.097 1 temp/skin_10_720_OF.mzML375 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 167 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998039 4909930.0 24.4486 19.8449 7 0.0032959 166.086 1 temp/skin_04_60_FH.mzML167 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003137613 123 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998038 448000.0 18.2207 2.01125 7 0.000366211 182.081 1 temp/bld_plt2_01_1440_1.mzML123 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1156 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998035 7815440.0 179.675 3.38884 8 0.000579834 171.102 1 temp/skin_01_60_OF.mzML1156 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135371 173 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998034 4024090.0 25.8895 20.488 7 0.00340271 166.086 1 temp/skin_11_600_UB.mzML173 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135294 1148 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998029 4160290.0 180.3 2.6754 7 0.000457764 171.101 1 temp/skin_01_720_FH.mzML1148 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135371 182 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998027 6624180.0 27.2359 20.6718 7 0.00343323 166.086 1 temp/skin_10_90_UB.mzML182 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 375 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998026 2727650.0 56.9975 1.19037 8 0.000244141 205.097 1 temp/skin_11_90_FH.mzML375 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 374 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998025 2488230.0 57.2632 1.33916 8 0.000274658 205.097 1 temp/skin_02_240_OF.mzML374 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 385 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998025 4113780.0 59.5559 1.26476 8 0.000259399 205.097 1 temp/bld_plt2_04_360_1.mzML385 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 179 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998024 4336740.0 26.7983 20.5799 7 0.00341797 166.086 1 temp/skin_08_480_OF.mzML179 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 371 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998024 2587490.0 58.1092 0.0743979 8 1.52588e-05 205.097 1 temp/skin_07_0_FH.mzML371 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1142 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998023 3367680.0 178.819 3.38884 7 0.000579834 171.102 1 temp/skin_09_0_UB.mzML1142 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 114 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998019 515295.0 17.2513 1.92745 7 0.000350952 182.081 1 temp/bld_plt2_01_480_1.mzML114 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 112 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998017 519427.0 17.093 0.670418 7 0.00012207 182.081 1 temp/bld_plt2_10_240_1.mzML112 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998014 8882840.0 14.7876 0.871338 8 0.000152588 175.119 1 temp/skin_04_60_OF.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 123 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998013 650658.0 19.1504 1.83035 7 0.000274658 150.058 1 temp/bld_plt1_01_0_1.mzML123 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679518 383 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998013 6289940.0 58.5413 1.41356 8 0.000289917 205.097 1 temp/skin_05_720_UB.mzML383 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 200 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998011 26901400.0 30.157 2.29682 7 0.00038147 166.086 1 temp/bld_plt2_08_480_1.mzML200 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005464134 112 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998009 2940100.0 16.7655 4.98862 7 0.000808716 162.113 1 temp/bld_plt2_07_240_1.mzML112 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00006679186 166 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998007 1640470.0 24.5049 1.83746 6 0.000305176 166.086 1 temp/skin_03_30_OF.mzML166 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00003135371 176 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998005 1951180.0 26.6253 20.6718 7 0.00343323 166.086 1 temp/skin_07_120_FH.mzML176 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135294 1147 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998003 8279360.0 179.573 3.38884 7 0.000579834 171.102 1 temp/skin_08_480_OF.mzML1147 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464138 95 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998003 5449460.0 14.0138 0.782116 7 0.00012207 156.077 1 temp/skin_05_600_OF.mzML95 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00006679518 387 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998002 4396100.0 59.8311 1.33916 8 0.000274658 205.097 1 temp/bld_plt2_trep_10_120_T1.mzML387 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1142 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998002 1833320.0 179.393 3.1213 7 0.000534058 171.102 1 temp/skin_01_90_OF.mzML1142 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 386 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998001 3980290.0 59.3936 1.19037 8 0.000244141 205.097 1 temp/bld_plt2_04_90_1.mzML386 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464134 106 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998001 1552570.0 16.0252 3.95325 6 0.000640869 162.113 1 temp/bld_plt1_04_60_1.mzML106 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00010108592 165 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.998 3777770.0 24.2006 2.11308 7 0.000350952 166.086 1 temp/skin_05_240_OF.mzML165 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135294 1156 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997998 4471950.0 179.097 3.29966 8 0.000564575 171.102 1 temp/skin_07_720_FH.mzML1156 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 169 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997997 3899100.0 24.7637 2.48057 7 0.000411987 166.086 1 temp/skin_03_90_UB.mzML169 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 389 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997995 1470330.0 59.6488 0.148796 8 3.05176e-05 205.097 1 temp/skin_03_60_FH.mzML389 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 162 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997995 869804.0 24.1717 20.2124 7 0.00335693 166.086 1 temp/skin_03_0_OF.mzML162 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003137613 124 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997994 532461.0 18.775 1.25703 7 0.000228882 182.081 1 temp/bld_plt1_04_600_1.mzML124 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464138 96 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997991 13335500.0 14.429 0.684352 7 0.000106812 156.077 1 temp/skin_07_720_OF.mzML96 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135371 162 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997991 3462980.0 24.2047 21.1311 7 0.00350952 166.087 1 temp/skin_08_360_FH.mzML162 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135294 1154 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99799 4418290.0 179.848 2.85376 8 0.000488281 171.101 1 temp/skin_07_90_OF.mzML1154 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010126500 125 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99799 1057350.0 18.7897 3.25395 7 0.000488281 150.058 1 temp/bld_plt2_11_360_1.mzML125 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00010108592 204 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997987 10602100.0 31.1222 2.38869 7 0.000396729 166.086 1 temp/bld_plt2_trep_10_120_T3.mzML204 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135371 175 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997983 7390780.0 26.137 20.3961 7 0.00338745 166.086 1 temp/skin_10_480_FH.mzML175 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003138270 101 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997982 1029240.0 15.33 0.261401 8 4.57764e-05 175.119 1 temp/bld_plt1_09_1440_1.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1178 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997981 5781700.0 179.477 2.6754 8 0.000457764 171.101 1 temp/skin_05_90_UB.mzML1178 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 364 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99798 3616300.0 57.1554 1.11597 8 0.000228882 205.097 1 temp/bld_plt1_03_90_1.mzML364 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 195 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997976 32697400.0 28.9808 1.83746 7 0.000305176 166.086 1 temp/skin_10_480_OF.mzML195 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997975 7892680.0 14.6848 0.0871338 8 1.52588e-05 175.119 1 temp/skin_04_30_OF.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 378 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997974 1467040.0 58.424 1.56236 8 0.000320435 205.097 1 temp/skin_01_480_UB.mzML378 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 382 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997974 4116510.0 57.1191 1.33916 8 0.000274658 205.097 1 temp/skin_02_720_UB.mzML382 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 173 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997974 14342600.0 25.8185 2.38869 7 0.000396729 166.086 1 temp/bld_plt2_11_360_1.mzML173 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005716772 365 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99797 3457750.0 56.6727 1.48796 8 0.000305176 205.097 1 temp/bld_plt1_04_240_1.mzML365 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00010146873 123 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997968 1140900.0 18.5546 0.406743 7 6.10352e-05 150.058 1 temp/bld_plt2_04_1440_1.mzML123 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00003138270 102 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997962 9010670.0 15.211 0.0871338 8 1.52588e-05 175.119 1 temp/skin_01_720_UB.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 383 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997962 6178040.0 58.3996 1.93435 8 0.000396729 205.097 1 temp/bld_plt2_09_30_1.mzML383 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 399 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997956 4394090.0 60.7083 1.26476 8 0.000259399 205.097 1 temp/skin_09_360_OF.mzML399 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 369 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997956 4887150.0 57.1026 0.892775 8 0.000183105 205.097 1 temp/bld_plt1_01_120_1.mzML369 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679186 160 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997955 1381220.0 24.0314 2.48057 6 0.000411987 166.086 1 temp/skin_08_480_FH.mzML160 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00006679518 374 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997955 3099430.0 58.2395 1.85995 8 0.00038147 205.097 1 temp/bld_plt1_trep_10_120_T2.mzML374 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464134 108 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997955 2561480.0 16.2113 4.32975 6 0.000701904 162.113 1 temp/bld_plt2_01_240_1.mzML108 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00006679518 387 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997953 2346990.0 59.0896 0.967173 8 0.000198364 205.097 1 temp/skin_09_480_UB.mzML387 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679266 1308 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997948 385433.0 205.119 1.54869 4 0.000396729 256.17 1 temp/skin_01_720_OF.mzML1308 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003137613 115 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997946 762913.0 17.5376 1.50844 7 0.000274658 182.081 1 temp/bld_plt1_03_480_1.mzML115 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 101 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997945 945243.0 15.034 0.958472 8 0.000167847 175.119 1 temp/bld_plt1_10_0_1.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010108592 206 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997938 12939700.0 31.6244 2.20495 7 0.000366211 166.086 1 temp/bld_plt1_10_60_1.mzML206 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 381 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997938 4024110.0 58.63 1.41356 8 0.000289917 205.097 1 temp/bld_plt2_trep_09_120_T1.mzML381 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 197 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997937 43628900.0 28.7598 2.66431 7 0.000442505 166.086 1 temp/skin_03_1440_UB.mzML197 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 375 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997937 2304860.0 56.9728 1.04157 8 0.000213623 205.097 1 temp/skin_02_1440_OF.mzML375 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 386 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997936 2900060.0 59.1266 1.41356 8 0.000289917 205.097 1 temp/skin_09_0_OF.mzML386 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464138 95 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997935 6728830.0 14.1637 0.684352 7 0.000106812 156.077 1 temp/skin_05_240_OF.mzML95 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00010108592 170 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997933 2441750.0 25.6857 1.37809 7 0.000228882 166.086 1 temp/skin_01_90_UB.mzML170 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 381 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997931 2340700.0 57.7682 1.63675 8 0.000335693 205.097 1 temp/skin_11_30_FH.mzML381 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 173 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99793 6170370.0 25.2039 20.5799 7 0.00341797 166.086 1 temp/skin_09_360_OF.mzML173 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00005464138 94 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997929 6527210.0 14.0997 0.0 7 0.0 156.077 1 temp/skin_11_30_OF.mzML94 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00006679257 173 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997927 1658450.0 25.9277 2.75618 6 0.000457764 166.086 1 temp/skin_04_600_FH.mzML173 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679518 383 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997923 1599980.0 57.8338 1.78555 8 0.000366211 205.097 1 temp/skin_11_480_FH.mzML383 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679257 160 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99792 768914.0 24.1574 2.48057 6 0.000411987 166.086 1 temp/skin_02_30_OF.mzML160 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679518 391 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997919 5810700.0 60.6379 1.63675 8 0.000335693 205.097 1 temp/bld_plt2_09_720_1.mzML391 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1178 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997917 5131210.0 179.535 2.14032 8 0.000366211 171.101 1 temp/skin_11_30_UB.mzML1178 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1167 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997916 4383910.0 180.209 2.31868 8 0.000396729 171.101 1 temp/skin_01_90_FH.mzML1167 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 168 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997915 2329200.0 24.8163 1.65371 7 0.000274658 166.086 1 temp/skin_07_0_FH.mzML168 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 384 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997908 2141310.0 58.8454 0.297592 8 6.10352e-05 205.097 1 temp/skin_11_0_UB.mzML384 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 119 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997907 678256.0 17.8106 2.44046 7 0.000366211 150.058 1 temp/bld_plt2_05_360_1.mzML119 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135371 164 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997905 779293.0 23.9191 19.3855 7 0.0032196 166.086 1 temp/skin_09_240_OF.mzML164 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135371 170 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997903 2443250.0 25.0688 20.2124 7 0.00335693 166.086 1 temp/skin_09_600_FH.mzML170 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00005464134 106 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997902 2523620.0 15.9142 4.23562 6 0.000686646 162.113 1 temp/bld_plt1_trep_10_120_T3.mzML106 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003138270 103 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997898 1264590.0 15.4546 1.04561 8 0.000183105 175.119 1 temp/bld_plt1_11_0_1.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1161 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997893 3365920.0 178.944 3.21048 7 0.000549316 171.102 1 temp/skin_05_120_FH.mzML1161 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679257 174 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99789 1065460.0 25.5075 2.93993 6 0.000488281 166.086 1 temp/skin_07_30_FH.mzML174 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00010108592 166 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997885 2747400.0 24.4909 2.11308 7 0.000350952 166.086 1 temp/skin_05_90_FH.mzML166 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135371 183 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997883 5393280.0 27.3692 20.3043 7 0.00337219 166.086 1 temp/skin_10_0_OF.mzML183 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 397 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997881 3024740.0 61.397 0.967173 8 0.000198364 205.097 1 temp/skin_04_240_UB.mzML397 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 141 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997881 342497.0 20.7075 3.86407 7 0.000579834 150.059 1 temp/skin_08_240_FH.mzML141 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679518 390 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997877 3581350.0 59.5151 1.48796 8 0.000305176 205.097 1 temp/skin_04_480_UB.mzML390 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464138 96 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997872 15679300.0 14.1579 0.684352 7 0.000106812 156.077 1 temp/skin_09_720_OF.mzML96 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135294 1155 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997871 8443420.0 179.843 3.38884 7 0.000579834 171.102 1 temp/skin_10_1440_FH.mzML1155 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1163 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99787 7393400.0 179.086 3.47802 8 0.000595093 171.102 1 temp/skin_08_600_UB.mzML1163 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010126500 139 ccms_peak/raw_data/bld_plt2_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997866 1191200.0 20.7192 3.35564 7 0.00050354 150.059 1 temp/bld_plt2_trep_07_120_T3.mzML139 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 104 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997865 1281230.0 15.7451 0.871338 8 0.000152588 175.119 1 temp/bld_plt2_01_480_1.mzML104 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006678577 140 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997864 1215390.0 20.7291 0.299012 5 6.10352e-05 204.123 1 temp/bld_plt1_11_120_1.mzML140 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00010108592 200 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997863 16742500.0 30.2054 2.38869 7 0.000396729 166.086 1 temp/bld_plt2_05_90_1.mzML200 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 378 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997863 2639310.0 57.4665 1.04157 8 0.000213623 205.097 1 temp/skin_05_720_OF.mzML378 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 390 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997857 2337380.0 59.8421 0.37199 8 7.62939e-05 205.097 1 temp/skin_07_240_OF.mzML390 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1166 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997857 12152800.0 179.362 4.0131 8 0.000686646 171.102 1 temp/skin_09_720_UB.mzML1166 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 383 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997856 3863680.0 57.9181 0.743979 8 0.000152588 205.097 1 temp/skin_05_600_UB.mzML383 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1153 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997855 5119460.0 179.316 3.5672 7 0.000610352 171.102 1 temp/skin_08_240_FH.mzML1153 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 391 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997853 3604150.0 60.0651 0.892775 8 0.000183105 205.097 1 temp/skin_07_720_OF.mzML391 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 373 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997853 4125260.0 58.7815 1.48796 8 0.000305176 205.097 1 temp/bld_plt2_07_0_1.mzML373 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1170 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997853 5383570.0 179.1 1.87278 8 0.000320435 171.101 1 temp/skin_03_60_FH.mzML1170 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135371 202 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997853 21113400.0 30.4306 20.488 7 0.00340271 166.086 1 temp/bld_plt2_trep_07_120_T2.mzML202 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010146873 134 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997852 871357.0 20.1749 0.610114 7 9.15527e-05 150.058 1 temp/skin_02_360_FH.mzML134 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00006679518 379 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997846 1203100.0 58.6396 0.37199 8 7.62939e-05 205.097 1 temp/skin_11_360_FH.mzML379 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 164 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997844 2066920.0 24.5553 20.3043 7 0.00337219 166.086 1 temp/skin_04_360_OF.mzML164 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 399 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997844 1054480.0 60.8217 0.595183 8 0.00012207 205.097 1 temp/skin_09_0_FH.mzML399 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464134 111 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997843 2352170.0 16.8486 3.95325 6 0.000640869 162.113 1 temp/bld_plt2_trep_09_120_T3.mzML111 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00010126500 130 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99784 1401020.0 19.7969 2.33878 7 0.000350952 150.058 1 temp/bld_plt1_01_120_1.mzML130 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00005464192 103 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99784 1145780.0 15.4037 1.04561 8 0.000183105 175.119 1 temp/bld_plt2_08_1440_1.mzML103 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00005464138 100 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997838 22432600.0 14.7506 0.488822 7 7.62939e-05 156.077 1 temp/skin_09_360_OF.mzML100 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00006679518 389 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997836 1691350.0 59.6056 1.11597 8 0.000228882 205.097 1 temp/skin_04_720_UB.mzML389 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1148 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997829 5200380.0 179.212 3.38884 8 0.000579834 171.102 1 temp/skin_08_60_OF.mzML1148 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135371 170 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997828 1690260.0 25.353 21.4986 7 0.00357056 166.087 1 temp/skin_07_90_FH.mzML170 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 387 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997827 3775840.0 59.0895 1.48796 8 0.000305176 205.097 1 temp/skin_05_360_OF.mzML387 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464134 105 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997826 2157460.0 15.7268 3.95325 7 0.000640869 162.113 1 temp/bld_plt1_11_0_1.mzML105 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00010108592 176 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997813 3030730.0 26.3836 2.57244 7 0.000427246 166.086 1 temp/skin_10_30_OF.mzML176 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003137613 120 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997813 559735.0 17.8385 2.01125 7 0.000366211 182.081 1 temp/bld_plt1_11_120_1.mzML120 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1156 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997811 4956030.0 179.188 3.38884 8 0.000579834 171.102 1 temp/skin_08_480_UB.mzML1156 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997809 13650200.0 14.796 0.609937 8 0.000106812 175.119 1 temp/skin_01_240_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1174 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997807 4728540.0 180.438 2.31868 8 0.000396729 171.101 1 temp/skin_01_360_OF.mzML1174 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464134 107 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997806 3280160.0 16.2168 3.95325 6 0.000640869 162.113 1 temp/bld_plt2_11_360_1.mzML107 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00005464138 99 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997801 11913900.0 14.637 0.195529 7 3.05176e-05 156.077 1 temp/skin_07_120_OF.mzML99 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135294 1173 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997793 5085660.0 179.205 3.21048 8 0.000549316 171.102 1 temp/skin_05_120_OF.mzML1173 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464138 98 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997792 9976920.0 14.6188 0.586587 7 9.15527e-05 156.077 1 temp/skin_07_360_OF.mzML98 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00013655151 124 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.997791 573168.0 18.673 2.3366 14 0.000549316 235.093 1 temp/bld_plt2_07_480_1.mzML124 1 CCMSLIB00010108592 167 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99779 1453380.0 24.5375 2.38869 7 0.000396729 166.086 1 temp/skin_04_720_UB.mzML167 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005464138 95 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997785 9100010.0 14.2006 0.391058 7 6.10352e-05 156.077 1 temp/skin_07_90_OF.mzML95 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997785 1441470.0 15.4049 1.13274 8 0.000198364 175.119 1 temp/bld_plt1_trep_07_120_T2.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464138 93 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997783 10951800.0 13.9772 0.0977645 7 1.52588e-05 156.077 1 temp/skin_03_720_OF.mzML93 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997778 1568740.0 15.2651 1.04561 8 0.000183105 175.119 1 temp/bld_plt1_trep_10_120_T3.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 124 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997778 1066540.0 18.1055 2.54215 7 0.00038147 150.058 1 temp/bld_plt2_05_120_1.mzML124 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679257 187 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997776 4629670.0 27.5858 2.38869 6 0.000396729 166.086 1 temp/skin_11_600_FH.mzML187 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00005716772 382 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997774 5134330.0 58.9869 1.26476 8 0.000259399 205.097 1 temp/bld_plt2_07_720_1.mzML382 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00006679518 384 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997774 1546040.0 59.6004 0.520785 8 0.000106812 205.097 1 temp/skin_07_90_OF.mzML384 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1151 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997769 4747320.0 179.031 3.1213 7 0.000534058 171.102 1 temp/skin_10_0_OF.mzML1151 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 391 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997769 4265020.0 59.2031 0.520785 8 0.000106812 205.097 1 temp/skin_11_360_OF.mzML391 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464138 99 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997769 11561900.0 14.7521 1.3687 7 0.000213623 156.077 1 temp/skin_02_480_OF.mzML99 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135294 1156 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997768 10033500.0 179.555 3.29966 8 0.000564575 171.102 1 temp/skin_07_480_UB.mzML1156 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 164 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997763 1748700.0 24.42 1.46997 7 0.000244141 166.086 1 temp/skin_11_120_UB.mzML164 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 366 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997761 3099450.0 55.6112 0.669581 8 0.000137329 205.097 1 temp/skin_05_240_OF.mzML366 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464192 101 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997761 974238.0 15.257 0.522803 8 9.15527e-05 175.119 1 temp/bld_plt1_10_60_1.mzML101 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00003135294 1166 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997759 4999930.0 178.966 3.1213 7 0.000534058 171.102 1 temp/skin_05_480_UB.mzML1166 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 106 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997756 673649.0 15.7343 0.348535 8 6.10352e-05 175.119 1 temp/bld_plt1_08_240_1.mzML106 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 387 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997751 1196920.0 60.7371 1.41356 8 0.000289917 205.097 1 temp/skin_01_600_FH.mzML387 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679257 163 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99775 2302360.0 24.4661 2.57244 6 0.000427246 166.086 1 temp/skin_03_0_FH.mzML163 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00010108592 171 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997748 1167600.0 25.4355 2.29682 7 0.00038147 166.086 1 temp/skin_11_360_UB.mzML171 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 389 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997744 7181910.0 58.8708 0.37199 8 7.62939e-05 205.097 1 temp/skin_02_720_FH.mzML389 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464134 108 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997743 2450610.0 15.9509 4.32975 6 0.000701904 162.113 1 temp/bld_plt2_trep_10_120_T1.mzML108 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00010108592 200 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997743 26668500.0 29.9733 2.75618 7 0.000457764 166.086 1 temp/bld_plt2_10_720_1.mzML200 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 376 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997737 4498980.0 58.2361 1.41356 8 0.000289917 205.097 1 temp/bld_plt2_10_90_1.mzML376 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 167 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997736 4942030.0 24.4661 2.93993 7 0.000488281 166.086 1 temp/skin_09_360_FH.mzML167 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 103 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997735 756818.0 15.521 1.39414 8 0.000244141 175.119 1 temp/bld_plt1_07_240_1.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 388 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99773 3435950.0 59.1729 0.223194 8 4.57764e-05 205.097 1 temp/skin_04_120_FH.mzML388 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464138 92 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997729 9586550.0 13.8278 0.977645 7 0.000152588 156.077 1 temp/skin_03_120_OF.mzML92 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00010108592 206 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997728 9458800.0 31.9007 2.11308 7 0.000350952 166.086 1 temp/bld_plt2_07_480_1.mzML206 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 101 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997726 784440.0 14.8748 0.261401 8 4.57764e-05 175.119 1 temp/derm_000092379.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010108592 162 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997725 1284160.0 23.9683 2.20495 7 0.000366211 166.086 1 temp/skin_05_30_UB.mzML162 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 97 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997723 1380020.0 14.4998 0.784204 8 0.000137329 175.119 1 temp/derm_000092384.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679971 784 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997722 1255800.0 120.033 0.314521 12 9.15527e-05 291.086 1 temp/skin_03_120_OF.mzML784 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005716772 398 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99772 2692800.0 61.124 1.26476 8 0.000259399 205.097 1 temp/skin_04_480_FH.mzML398 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00006679518 364 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997719 3939430.0 56.267 1.04157 8 0.000213623 205.097 1 temp/bld_plt1_02_600_1.mzML364 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 393 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997719 1770600.0 59.6437 0.148796 8 3.05176e-05 205.097 1 temp/skin_11_120_UB.mzML393 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 423 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997718 3730710.0 65.8841 1.56236 8 0.000320435 205.097 1 temp/skin_07_600_OF.mzML423 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 395 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997718 1864390.0 59.1344 1.85995 8 0.00038147 205.097 1 temp/skin_11_480_UB.mzML395 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 377 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997717 2676930.0 56.8941 1.71115 8 0.000350952 205.097 1 temp/skin_04_600_UB.mzML377 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997717 2666080.0 14.8309 0.0 8 0.0 175.119 1 temp/skin_08_0_OF.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 444 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997714 1322160.0 69.3594 1.33916 8 0.000274658 205.097 1 temp/skin_02_60_FH.mzML444 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 382 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997714 3432210.0 58.3072 0.446387 8 9.15527e-05 205.097 1 temp/skin_05_360_UB.mzML382 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679186 167 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997713 1518680.0 24.6205 2.0212 6 0.000335693 166.086 1 temp/skin_07_0_OF.mzML167 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00010108592 209 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997704 12971400.0 31.4403 2.66431 7 0.000442505 166.086 1 temp/bld_plt2_08_0_1.mzML209 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 383 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997701 3081710.0 58.3914 1.19037 8 0.000244141 205.097 1 temp/skin_05_90_OF.mzML383 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 390 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997695 4086410.0 59.493 0.818377 8 0.000167847 205.097 1 temp/skin_05_120_OF.mzML390 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1177 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997693 4953870.0 178.955 3.47802 8 0.000595093 171.102 1 temp/skin_03_720_OF.mzML1177 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010126500 143 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997693 274398.0 21.095 1.83035 7 0.000274658 150.058 1 temp/skin_04_120_FH.mzML143 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 104 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997691 1145810.0 15.4016 2.09121 8 0.000366211 175.119 1 temp/bld_plt2_07_240_1.mzML104 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135371 174 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997689 4713620.0 25.9159 20.5799 7 0.00341797 166.086 1 temp/skin_10_1440_FH.mzML174 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00005464134 107 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997685 2205140.0 16.0281 3.765 6 0.000610352 162.113 1 temp/bld_plt1_07_30_1.mzML107 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003135371 168 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99768 2839440.0 24.9753 20.6718 7 0.00343323 166.086 1 temp/skin_01_720_UB.mzML168 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003138270 102 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997672 25569100.0 14.9196 0.522803 8 9.15527e-05 175.119 1 temp/skin_09_480_OF.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464138 94 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997671 10473200.0 14.0965 0.586587 6 9.15527e-05 156.077 1 temp/skin_04_0_FH.mzML94 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00005716772 384 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997671 2930680.0 59.0332 0.446387 8 9.15527e-05 205.097 1 temp/skin_07_0_OF.mzML384 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00010108592 195 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99767 16388000.0 30.4891 1.56184 7 0.000259399 166.086 1 temp/bld_plt1_10_120_1.mzML195 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 107 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997667 1622630.0 15.8175 0.958472 8 0.000167847 175.119 1 temp/bld_plt2_09_720_1.mzML107 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464134 98 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997662 2239380.0 14.8453 3.95325 6 0.000640869 162.113 1 temp/bld_plt1_02_600_1.mzML98 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00005464134 120 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997661 2615830.0 17.8639 3.3885 6 0.000549316 162.113 1 temp/bld_plt2_04_720_1.mzML120 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003135294 1155 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99766 3220530.0 178.447 3.83474 7 0.000656128 171.102 1 temp/skin_10_120_FH.mzML1155 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 373 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997655 1442740.0 58.1239 0.669581 8 0.000137329 205.097 1 temp/skin_08_480_FH.mzML373 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 374 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997648 1548360.0 57.4295 1.04157 8 0.000213623 205.097 1 temp/skin_08_1440_FH.mzML374 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010102927 171 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997648 1406310.0 25.3076 2.29682 8 0.00038147 166.086 1 temp/skin_03_240_FH.mzML171 1 L-phenylalanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 N[C@@H](Cc1ccccc1)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""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010102927 CCMSLIB00010126500 141 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997642 444183.0 20.8995 3.45732 7 0.000518799 150.059 1 temp/skin_04_600_FH.mzML141 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679518 379 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997642 2569660.0 58.633 0.743979 8 0.000152588 205.097 1 temp/skin_02_60_UB.mzML379 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1168 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99764 7293210.0 179.192 3.29966 7 0.000564575 171.102 1 temp/skin_03_90_OF.mzML1168 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 174 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997639 1759200.0 26.0212 2.57244 7 0.000427246 166.086 1 temp/skin_08_120_FH.mzML174 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005464134 104 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997632 1153510.0 15.8349 3.85912 7 0.00062561 162.113 1 temp/bld_plt1_03_90_1.mzML104 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003138270 103 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997626 953970.0 15.2247 0.871338 8 0.000152588 175.119 1 temp/bld_plt1_05_480_1.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 375 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997626 1613820.0 58.5503 0.892775 8 0.000183105 205.097 1 temp/skin_02_360_OF.mzML375 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 378 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997625 2993710.0 58.5324 0.446387 8 9.15527e-05 205.097 1 temp/skin_02_600_FH.mzML378 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 393 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997623 3999410.0 58.8137 0.446387 8 9.15527e-05 205.097 1 temp/skin_03_90_UB.mzML393 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 105 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997618 978684.0 15.6656 0.871338 8 0.000152588 175.119 1 temp/bld_plt2_08_480_1.mzML105 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 377 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997617 4150480.0 58.5165 1.63675 8 0.000335693 205.097 1 temp/bld_plt2_03_120_1.mzML377 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1142 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997609 7918250.0 179.313 3.21048 8 0.000549316 171.102 1 temp/skin_10_60_UB.mzML1142 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464138 95 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997608 7052720.0 14.2453 0.293293 6 4.57764e-05 156.077 1 temp/skin_05_60_FH.mzML95 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135371 174 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997604 2569010.0 25.4257 20.3043 7 0.00337219 166.086 1 temp/skin_05_480_UB.mzML174 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135371 165 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997601 1469580.0 24.4257 20.3043 7 0.00337219 166.086 1 temp/skin_10_360_OF.mzML165 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00005464138 95 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997599 19684800.0 14.0689 0.87988 6 0.000137329 156.077 1 temp/skin_03_240_UB.mzML95 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00005464138 97 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997598 21831800.0 14.4296 0.488822 7 7.62939e-05 156.077 1 temp/skin_09_90_OF_20200811221253.mzML97 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003138966 1149 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997596 3234710.0 179.471 2.22949 6 0.00038147 171.102 1 temp/skin_07_600_FH.mzML1149 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003138270 103 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997595 737026.0 15.2453 0.609937 8 0.000106812 175.119 1 temp/bld_plt2_05_30_1.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005464314 148 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997594 2298740.0 21.5047 0.569137 7 0.000152588 268.104 1 temp/skin_03_120_UB.mzML148 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00003135371 164 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99759 2487160.0 24.3376 20.5799 7 0.00341797 166.086 1 temp/skin_11_30_OF.mzML164 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003138270 107 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997585 1077430.0 16.0998 0.784204 8 0.000137329 175.119 1 temp/bld_plt1_07_120_1.mzML107 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1146 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997584 6375540.0 179.697 3.1213 7 0.000534058 171.102 1 temp/skin_07_480_FH.mzML1146 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679257 159 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997583 377317.0 23.4938 2.75618 6 0.000457764 166.086 1 temp/skin_08_60_FH.mzML159 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003137613 118 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997579 705048.0 17.5399 2.01125 7 0.000366211 182.081 1 temp/bld_plt2_04_720_1.mzML118 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 118 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997578 551013.0 17.6097 2.09506 7 0.00038147 182.081 1 temp/bld_plt1_10_1440_1.mzML118 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 114 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997575 347481.0 16.9518 2.51407 7 0.000457764 182.081 1 temp/bld_plt2_03_1440_1.mzML114 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464134 107 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997575 1749880.0 15.9743 3.85912 6 0.00062561 162.113 1 temp/bld_plt2_09_480_1.mzML107 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00005716772 386 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997575 3661000.0 58.6025 0.818377 8 0.000167847 205.097 1 temp/skin_11_90_OF.mzML386 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00006679518 373 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997572 2864660.0 56.8305 1.48796 8 0.000305176 205.097 1 temp/skin_11_60_OF.mzML373 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 382 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997569 2650970.0 57.6813 0.37199 8 7.62939e-05 205.097 1 temp/skin_11_600_OF.mzML382 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1139 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997566 3424910.0 179.472 2.2295 8 0.00038147 171.101 1 temp/skin_07_0_FH.mzML1139 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464134 105 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997564 3133800.0 16.0928 3.67087 6 0.000595093 162.113 1 temp/bld_plt1_11_480_1.mzML105 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00004684181 753 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997562 855428.0 117.481 0.209681 11 6.10352e-05 291.086 1 temp/skin_04_360_FH.mzML753 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00003135371 201 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997558 18039000.0 30.6277 20.1205 7 0.00334167 166.086 1 temp/bld_plt2_08_09_1.mzML201 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 194 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997554 21235200.0 29.9388 2.11308 7 0.000350952 166.086 1 temp/bld_plt1_trep_07_120_T3.mzML194 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 394 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997553 2634220.0 59.9019 1.56236 8 0.000320435 205.097 1 temp/skin_08_720_UB.mzML394 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 389 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997552 1581650.0 60.5925 0.743979 8 0.000152588 205.097 1 temp/skin_09_240_UB.mzML389 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010146873 146 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997551 180891.0 21.3663 1.32191 7 0.000198364 150.059 1 temp/bld_plt2_03_240_1.mzML146 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00005716772 373 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997551 6279350.0 56.6421 0.892775 8 0.000183105 205.097 1 temp/skin_08_600_FH.mzML373 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00013655151 119 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.997549 634303.0 18.2123 1.62264 14 0.00038147 235.092 1 temp/bld_plt1_03_90_1.mzML119 1 CCMSLIB00010108592 199 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997548 21367200.0 30.4801 2.66431 7 0.000442505 166.086 1 temp/bld_plt2_04_0_1.mzML199 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005716772 393 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997547 2339160.0 60.0246 1.04157 8 0.000213623 205.097 1 temp/skin_09_720_FH.mzML393 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00005716772 384 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997546 5586380.0 58.1408 0.148796 8 3.05176e-05 205.097 1 temp/skin_05_90_UB.mzML384 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00006679518 382 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997544 4199380.0 58.7464 0.818377 8 0.000167847 205.097 1 temp/bld_plt1_01_360_1.mzML382 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1170 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997543 5216480.0 179.887 2.58622 8 0.000442505 171.101 1 temp/skin_05_120_UB.mzML1170 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 370 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997537 2149790.0 56.7532 1.71115 8 0.000350952 205.097 1 temp/skin_07_720_UB.mzML370 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 135 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997537 840727.0 20.1479 1.17323 7 0.000213623 182.081 1 temp/bld_plt1_01_360_1.mzML135 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010108592 170 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997534 13415600.0 25.3501 2.20495 7 0.000366211 166.086 1 temp/bld_plt1_11_600_1.mzML170 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679186 168 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997534 952788.0 24.8375 3.0318 6 0.00050354 166.087 1 temp/skin_07_600_FH.mzML168 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00005464134 102 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997534 1520740.0 15.7089 3.85912 6 0.00062561 162.113 1 temp/bld_plt1_09_360_1.mzML102 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003138270 100 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997531 953213.0 14.9951 1.39414 8 0.000244141 175.119 1 temp/bld_plt2_05_0_1.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1156 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997529 9714740.0 179.721 3.21048 8 0.000549316 171.102 1 temp/skin_10_60_OF.mzML1156 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 378 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997525 2039240.0 58.8175 0.743979 8 0.000152588 205.097 1 temp/skin_04_1440_UB.mzML378 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 157 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997522 1245890.0 23.6068 2.0212 7 0.000335693 166.086 1 temp/skin_02_1440_FH.mzML157 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135294 1155 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997521 7209650.0 179.434 3.5672 8 0.000610352 171.102 1 temp/skin_07_480_OF.mzML1155 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010126500 137 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99752 556891.0 20.4176 3.25395 7 0.000488281 150.058 1 temp/skin_02_60_FH.mzML137 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99752 8435040.0 14.9088 0.609937 8 0.000106812 175.119 1 temp/skin_01_480_UB.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135371 163 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997517 2159010.0 24.1967 21.0393 7 0.00349426 166.086 1 temp/skin_05_360_OF.mzML163 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00005716772 384 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997517 2886760.0 58.5199 0.148796 8 3.05176e-05 205.097 1 temp/skin_03_120_OF.mzML384 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00003135294 1168 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997516 9361400.0 180.958 2.94294 7 0.00050354 171.102 1 temp/skin_09_1440_OF.mzML1168 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 378 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997514 1460360.0 59.1268 0.0743979 8 1.52588e-05 205.097 1 temp/skin_02_60_OF.mzML378 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006678905 142 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997512 499045.0 21.2485 2.64383 6 0.000396729 150.058 1 temp/bld_plt2_10_30_1.mzML142 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00006679518 394 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99751 1071090.0 60.1938 1.56236 8 0.000320435 205.097 1 temp/skin_11_120_FH.mzML394 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 140 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997508 951428.0 20.904 2.64383 7 0.000396729 150.058 1 temp/bld_plt1_trep_07_120_T3.mzML140 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00005464138 99 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9975 5987970.0 14.7491 0.684352 6 0.000106812 156.077 1 temp/skin_05_360_OF.mzML99 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135294 1183 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997497 6938240.0 179.755 3.1213 7 0.000534058 171.102 1 temp/skin_11_360_OF.mzML1183 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 164 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997496 2543670.0 24.2853 2.48057 7 0.000411987 166.086 1 temp/skin_05_30_OF.mzML164 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135294 1157 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997496 5025120.0 178.699 3.74556 7 0.000640869 171.102 1 temp/skin_07_720_UB.mzML1157 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 210 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997495 6601360.0 31.7319 2.57244 7 0.000427246 166.086 1 temp/bld_plt2_10_90_1.mzML210 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 383 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997494 5813210.0 58.9984 1.48796 8 0.000305176 205.097 1 temp/bld_plt2_05_30_1.mzML383 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 311 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997494 1192610.0 47.1529 0.595183 8 0.00012207 205.097 1 temp/skin_11_0_OF.mzML311 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 163 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997487 1072720.0 24.1209 1.83746 7 0.000305176 166.086 1 temp/skin_09_90_FH.mzML163 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135294 1175 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997487 7426580.0 178.842 3.1213 7 0.000534058 171.102 1 temp/skin_03_360_OF.mzML1175 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464138 90 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997485 12132000.0 13.2354 0.0977645 7 1.52588e-05 156.077 1 temp/skin_02_1440_OF.mzML90 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00010108592 168 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997479 1793380.0 24.8075 1.83746 7 0.000305176 166.086 1 temp/skin_09_480_FH.mzML168 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 375 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997477 2300970.0 57.5913 0.967173 8 0.000198364 205.097 1 temp/skin_05_60_FH.mzML375 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00004684181 740 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997472 892356.0 116.829 0.838723 11 0.000244141 291.086 1 temp/skin_02_120_FH.mzML740 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00003135294 1182 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997468 8356780.0 181.932 3.65638 8 0.00062561 171.102 1 temp/skin_09_720_FH.mzML1182 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010146873 138 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997465 848349.0 20.5181 0.203371 7 3.05176e-05 150.058 1 temp/skin_08_720_FH.mzML138 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00005464138 92 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997461 11844100.0 13.9201 0.782116 6 0.00012207 156.077 1 temp/skin_02_1440_FH.mzML92 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003136000 124 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997458 9200040.0 18.0371 0.173294 6 3.05176e-05 176.103 1 temp/skin_09_600_OF.mzML124 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00003138270 104 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997456 1155010.0 15.801 0.871338 8 0.000152588 175.119 1 temp/bld_plt2_10_240_1.mzML104 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003136528 2439 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997453 97877.6 388.423 1.13353 12 0.000305176 269.226 1 temp/bld_plt1_04_600_1.mzML2439 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00005464134 116 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99745 3777710.0 17.3453 3.85912 6 0.00062561 162.113 1 temp/bld_plt2_10_720_1.mzML116 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00006679518 384 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997446 1459390.0 59.8016 0.297592 8 6.10352e-05 205.097 1 temp/skin_08_30_FH.mzML384 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 375 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997444 3633600.0 56.0906 1.19037 8 0.000244141 205.097 1 temp/skin_04_90_UB.mzML375 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1183 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997444 7720300.0 179.276 3.38884 7 0.000579834 171.102 1 temp/skin_03_480_OF.mzML1183 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 167 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997442 11618200.0 24.9121 2.20495 7 0.000366211 166.086 1 temp/bld_plt2_11_60_1.mzML167 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 377 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997441 2484530.0 59.2584 0.446387 8 9.15527e-05 205.097 1 temp/skin_02_480_FH.mzML377 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 387 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997439 1749810.0 58.4993 0.595183 8 0.00012207 205.097 1 temp/skin_11_720_UB.mzML387 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 202 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997439 11657600.0 31.1517 1.74558 7 0.000289917 166.086 1 temp/bld_plt1_09_120_1.mzML202 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135294 1147 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997432 3888790.0 178.988 2.6754 7 0.000457764 171.101 1 temp/skin_04_30_UB.mzML1147 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 208 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997432 5454850.0 32.047 2.38869 7 0.000396729 166.086 1 temp/bld_plt2_10_240_1.mzML208 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135294 1174 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997429 8665140.0 179.421 3.47802 8 0.000595093 171.102 1 temp/skin_11_600_UB.mzML1174 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 380 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997424 6101070.0 58.8112 1.78555 8 0.000366211 205.097 1 temp/bld_plt2_03_720_1.mzML380 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997421 11499000.0 20.8464 0.0 7 0.0 182.081 1 temp/skin_09_30_OF.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464138 98 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99742 5825870.0 14.6531 0.977645 6 0.000152588 156.077 1 temp/skin_05_60_OF.mzML98 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00005464138 97 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997417 4005030.0 14.275 0.0977645 6 1.52588e-05 156.077 1 temp/skin_04_120_OF.mzML97 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00006679518 389 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997417 1864180.0 59.6348 0.818377 8 0.000167847 205.097 1 temp/skin_11_1440_OF.mzML389 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1168 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997416 3962750.0 178.674 3.83474 8 0.000656128 171.102 1 temp/skin_04_600_UB.mzML1168 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 177 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997411 14042500.0 26.2288 2.38869 7 0.000396729 166.086 1 temp/bld_plt2_01_30_1.mzML177 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005464134 112 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99741 4019300.0 16.445 4.42387 6 0.000717163 162.113 1 temp/bld_plt2_02_30_1.mzML112 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00006679518 375 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997409 1247410.0 58.7964 0.446387 8 9.15527e-05 205.097 1 temp/skin_04_30_OF.mzML375 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464192 104 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997399 856766.0 15.5857 0.609937 8 0.000106812 175.119 1 temp/bld_plt2_04_360_1.mzML104 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00010108592 167 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997392 1541300.0 24.551 1.83746 7 0.000305176 166.086 1 temp/skin_07_720_FH.mzML167 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005716772 381 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997392 3434680.0 57.3615 1.04157 8 0.000213623 205.097 1 temp/skin_01_600_OF.mzML381 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00003135294 1156 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997385 4416070.0 179.194 3.03212 7 0.000518799 171.102 1 temp/skin_10_30_FH.mzML1156 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 378 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997384 1756050.0 59.1521 0.892775 8 0.000183105 205.097 1 temp/skin_07_480_FH.mzML378 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 382 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997384 7824610.0 58.7172 0.595183 8 0.00012207 205.097 1 temp/skin_04_0_UB.mzML382 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 171 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99738 1541920.0 25.2076 20.8555 7 0.00346375 166.086 1 temp/skin_10_600_FH.mzML171 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679257 164 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997375 1493200.0 24.2297 1.37809 6 0.000228882 166.086 1 temp/skin_04_120_FH.mzML164 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679518 382 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997363 2357180.0 58.9218 1.41356 8 0.000289917 205.097 1 temp/skin_02_120_FH.mzML382 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464134 107 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99736 2407050.0 16.2723 4.42387 6 0.000717163 162.113 1 temp/bld_plt1_07_240_1.mzML107 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00006679518 377 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997359 2399690.0 59.2497 0.148796 8 3.05176e-05 205.097 1 temp/skin_01_360_OF.mzML377 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679186 159 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997354 805027.0 23.8511 2.20495 6 0.000366211 166.086 1 temp/skin_09_90_UB.mzML159 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00006679518 383 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997352 4355380.0 59.1887 1.71115 8 0.000350952 205.097 1 temp/bld_plt2_09_240_1.mzML383 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464201 161 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997344 908060.0 23.5132 2.48057 6 0.000411987 166.086 1 temp/skin_04_600_UB.mzML161 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00006679518 382 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997337 816510.0 59.0282 1.63675 8 0.000335693 205.097 1 temp/skin_04_600_OF.mzML382 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 377 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997331 2503310.0 59.6991 0.520785 8 0.000106812 205.097 1 temp/skin_07_60_FH.mzML377 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 118 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99733 501899.0 17.9692 2.17886 7 0.000396729 182.081 1 temp/bld_plt1_02_0_1.mzML118 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464138 96 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997325 4413040.0 14.3163 0.293293 6 4.57764e-05 156.077 1 temp/skin_11_0_OF.mzML96 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00006679518 383 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997318 3896170.0 59.4148 1.56236 8 0.000320435 205.097 1 temp/bld_plt1_07_240_1.mzML383 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464138 101 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997317 6677680.0 14.9519 0.782116 6 0.00012207 156.077 1 temp/skin_04_360_OF.mzML101 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00006679257 170 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997313 1193820.0 25.1634 2.66431 6 0.000442505 166.086 1 temp/skin_01_720_OF.mzML170 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679518 394 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99731 1758060.0 60.3139 0.743979 8 0.000152588 205.097 1 temp/skin_07_720_FH.mzML394 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464138 93 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997304 7425210.0 13.8937 0.87988 6 0.000137329 156.077 1 temp/skin_02_90_UB.mzML93 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135294 1153 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997304 4871100.0 178.646 3.1213 7 0.000534058 171.102 1 temp/skin_04_720_OF.mzML1153 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 382 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997303 3574050.0 58.7037 1.04157 8 0.000213623 205.097 1 temp/bld_plt1_07_120_1.mzML382 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679257 166 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9973 1543530.0 24.6336 1.56184 6 0.000259399 166.086 1 temp/skin_02_120_UB.mzML166 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00005716772 397 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997298 1765840.0 61.2747 0.669581 8 0.000137329 205.097 1 temp/skin_07_0_UB.mzML397 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00005464134 121 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997298 1528550.0 18.0039 3.57675 6 0.000579834 162.113 1 temp/bld_plt2_08_360_1.mzML121 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003137613 119 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997296 365474.0 17.7435 1.67604 7 0.000305176 182.081 1 temp/bld_plt2_09_720_1.mzML119 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1156 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997295 3390050.0 178.521 3.47802 7 0.000595093 171.102 1 temp/skin_08_600_FH.mzML1156 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464138 99 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997294 18534000.0 14.5866 1.07541 6 0.000167847 156.077 1 temp/skin_04_60_FH.mzML99 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135294 1152 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997293 6046370.0 179.069 3.38884 8 0.000579834 171.102 1 temp/skin_02_240_OF.mzML1152 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 197 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99729 25954800.0 29.5874 2.48057 7 0.000411987 166.086 1 temp/bld_plt2_05_0_1.mzML197 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005716772 400 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997289 2821690.0 60.8618 1.04157 8 0.000213623 205.097 1 temp/skin_03_480_UB.mzML400 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00006679518 409 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997287 658354.0 62.4873 0.669581 8 0.000137329 205.097 1 temp/skin_04_240_FH.mzML409 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997279 1106610.0 15.4153 1.04561 8 0.000183105 175.119 1 temp/bld_plt1_01_720_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005716772 379 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997272 2707880.0 57.1915 0.595183 8 0.00012207 205.097 1 temp/skin_11_30_OF.mzML379 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00005464138 99 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997268 8139220.0 14.6103 0.782116 6 0.00012207 156.077 1 temp/skin_11_600_OF.mzML99 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00006679971 761 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997265 1125180.0 121.323 0.10484 12 3.05176e-05 291.086 1 temp/skin_01_720_FH.mzML761 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005464134 106 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997264 1958730.0 16.0363 4.61212 7 0.000747681 162.113 1 temp/bld_plt2_05_0_1.mzML106 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003135294 1172 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997262 7227070.0 179.238 3.29966 7 0.000564575 171.102 1 temp/skin_11_60_UB.mzML1172 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 391 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997254 1036040.0 59.4472 1.41356 8 0.000289917 205.097 1 temp/skin_11_720_FH.mzML391 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005716772 370 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997254 2083270.0 55.9983 1.19037 8 0.000244141 205.097 1 temp/skin_09_30_FH.mzML370 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00006679518 371 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997245 2495570.0 56.3867 1.33916 8 0.000274658 205.097 1 temp/skin_05_600_OF.mzML371 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013655151 128 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.997244 506587.0 18.9779 2.20679 14 0.000518799 235.093 1 temp/bld_plt2_04_120_1.mzML128 1 CCMSLIB00006679518 379 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997243 2183260.0 57.4016 1.19037 8 0.000244141 205.097 1 temp/skin_09_120_UB.mzML379 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464134 108 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997239 1613510.0 16.1648 3.765 6 0.000610352 162.113 1 temp/bld_plt1_04_240_1.mzML108 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00010108592 204 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997238 8279340.0 31.5909 2.20495 7 0.000366211 166.086 1 temp/bld_plt1_04_60_1.mzML204 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 374 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997238 2942590.0 57.087 1.19037 8 0.000244141 205.097 1 temp/skin_10_480_OF.mzML374 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 115 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997229 751047.0 17.3962 2.09506 7 0.00038147 182.081 1 temp/bld_plt1_01_720_1.mzML115 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 123 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997227 520899.0 18.2867 1.75985 7 0.000320435 182.081 1 temp/bld_plt2_05_30_1.mzML123 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135371 167 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997224 1433360.0 24.4935 21.1311 7 0.00350952 166.087 1 temp/skin_09_0_OF.mzML167 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 385 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997224 1429460.0 58.0243 0.818377 8 0.000167847 205.097 1 temp/skin_11_240_UB.mzML385 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 369 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997223 2231030.0 56.898 1.19037 8 0.000244141 205.097 1 temp/skin_05_480_OF.mzML369 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 377 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997221 4734300.0 57.7098 1.33916 8 0.000274658 205.097 1 temp/bld_plt1_09_360_1.mzML377 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 119 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99722 599972.0 17.8333 2.43026 7 0.000442505 182.081 1 temp/bld_plt2_05_0_1.mzML119 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010126500 140 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997216 507987.0 21.1489 2.44046 7 0.000366211 150.058 1 temp/bld_plt1_02_480_1.mzML140 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679518 395 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997214 1770170.0 60.1362 0.0 8 0.0 205.097 1 temp/skin_11_30_UB.mzML395 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 378 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997213 891083.0 60.2117 1.11597 8 0.000228882 205.097 1 temp/skin_01_0_OF.mzML378 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006681786 1331 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997213 3201130.0 205.412 1.90608 4 0.000488281 256.17 1 temp/skin_02_720_FH.mzML1331 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00006679257 171 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997213 1479160.0 24.9952 2.57244 6 0.000427246 166.086 1 temp/skin_04_240_UB.mzML171 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679518 386 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997208 1171590.0 60.1283 0.818377 8 0.000167847 205.097 1 temp/skin_01_120_OF.mzML386 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1159 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997207 4356860.0 178.646 3.5672 7 0.000610352 171.102 1 temp/skin_09_60_FH.mzML1159 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135371 165 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997207 1291090.0 24.7746 19.2936 7 0.00320435 166.086 1 temp/skin_02_480_OF.mzML165 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00005464138 101 ccms_peak/raw_data/skin_09_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9972 34439300.0 15.0704 0.977645 7 0.000152588 156.077 1 temp/skin_09_90_OF.mzML101 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135294 1153 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997196 2537160.0 178.862 2.94294 8 0.00050354 171.102 1 temp/skin_02_1440_OF.mzML1153 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 162 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997194 1388100.0 23.9054 2.75618 7 0.000457764 166.086 1 temp/skin_03_60_UB.mzML162 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135294 1164 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997188 5345810.0 179.36 2.94294 7 0.00050354 171.102 1 temp/skin_04_90_FH.mzML1164 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679266 1333 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997186 905418.0 205.412 2.50173 4 0.000640869 256.169 1 temp/skin_02_360_FH.mzML1333 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003135294 1145 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997185 2452290.0 179.221 2.94294 7 0.00050354 171.102 1 temp/skin_01_360_UB.mzML1145 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679266 1312 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997183 2465730.0 203.977 2.14434 4 0.000549316 256.169 1 temp/skin_02_600_FH.mzML1312 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679518 389 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997183 2912720.0 58.5118 0.818377 8 0.000167847 205.097 1 temp/skin_11_120_OF.mzML389 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997176 558249.0 15.292 0.958472 8 0.000167847 175.119 1 temp/bld_plt1_08_30_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 393 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997173 5761920.0 60.6578 1.71115 8 0.000350952 205.097 1 temp/bld_plt2_01_240_1.mzML393 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1166 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997171 4503130.0 179.293 2.85376 7 0.000488281 171.101 1 temp/skin_04_360_UB.mzML1166 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464138 95 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997165 16841300.0 14.1592 0.586587 7 9.15527e-05 156.077 1 temp/skin_07_480_OF.mzML95 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00006679518 377 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997163 3182740.0 58.4188 0.669581 8 0.000137329 205.097 1 temp/skin_02_1440_FH.mzML377 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 395 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997159 931459.0 60.7028 1.04157 8 0.000213623 205.097 1 temp/skin_04_120_OF.mzML395 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 381 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997151 5189670.0 58.3416 1.56236 8 0.000320435 205.097 1 temp/bld_plt2_09_480_1.mzML381 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 198 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997149 21336900.0 30.1279 1.92933 7 0.000320435 166.086 1 temp/bld_plt1_10_1440_1.mzML198 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005464138 98 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997148 7079840.0 14.6764 0.195529 6 3.05176e-05 156.077 1 temp/skin_11_60_OF.mzML98 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00006679518 388 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997148 1711780.0 58.9878 0.520785 8 0.000106812 205.097 1 temp/skin_03_60_OF.mzML388 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 140 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997146 735948.0 20.7106 2.03372 7 0.000305176 150.058 1 temp/skin_04_30_FH.mzML140 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00005716772 381 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997145 2244070.0 58.8154 1.04157 8 0.000213623 205.097 1 temp/skin_07_30_OF.mzML381 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00003135371 175 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997143 1415460.0 25.7106 20.488 7 0.00340271 166.086 1 temp/skin_04_90_FH.mzML175 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135294 1172 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997142 5839710.0 178.74 3.1213 8 0.000534058 171.102 1 temp/skin_03_600_UB.mzML1172 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464138 97 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997138 16251100.0 14.3434 0.0 7 0.0 156.077 1 temp/skin_07_600_OF.mzML97 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00005464138 95 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997137 6183290.0 14.4208 0.684352 6 0.000106812 156.077 1 temp/skin_04_30_OF.mzML95 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135371 166 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997137 1162420.0 24.1642 20.5799 7 0.00341797 166.086 1 temp/skin_09_480_OF.mzML166 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 165 ccms_peak/raw_data/skin_09_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997128 1876850.0 24.27 2.29682 7 0.00038147 166.086 1 temp/skin_09_90_OF.mzML165 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 379 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997125 2743680.0 58.3297 1.11597 8 0.000228882 205.097 1 temp/skin_09_480_OF.mzML379 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464138 102 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997119 17875600.0 15.0701 1.17317 6 0.000183105 156.077 1 temp/skin_02_600_OF.mzML102 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00006679003 107 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997119 17823900.0 15.3485 0.173294 7 3.05176e-05 176.103 1 temp/skin_10_480_UB.mzML107 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005464138 97 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997113 26234200.0 14.3528 1.07541 7 0.000167847 156.077 1 temp/skin_09_60_OF.mzML97 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00005464138 100 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997111 17617500.0 14.5959 0.195529 6 3.05176e-05 156.077 1 temp/skin_02_240_OF.mzML100 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135294 1135 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997107 1938650.0 178.715 3.03212 7 0.000518799 171.102 1 temp/skin_02_120_UB.mzML1135 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00000221742 126 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997099 6893770.0 18.547 5.45873 7 0.000961304 176.103 1 temp/skin_03_720_OF.mzML126 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00003136000 119 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997099 18990500.0 17.4196 0.433235 6 7.62939e-05 176.103 1 temp/skin_09_60_OF.mzML119 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00005464138 100 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997099 6193070.0 14.9572 0.293293 6 4.57764e-05 156.077 1 temp/skin_05_720_OF.mzML100 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135371 174 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997098 2229770.0 26.124 20.488 7 0.00340271 166.086 1 temp/skin_07_1440_OF.mzML174 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679850 759 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997093 1383490.0 120.305 0.10484 11 3.05176e-05 291.086 1 temp/skin_02_600_OF.mzML759 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00010108592 161 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997092 432692.0 23.8469 2.84806 7 0.000473022 166.086 1 temp/skin_01_480_FH.mzML161 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003137613 119 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997087 674551.0 17.7585 1.67604 7 0.000305176 182.081 1 temp/bld_plt1_05_60_1.mzML119 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010108592 165 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997086 7943710.0 24.9879 1.37809 7 0.000228882 166.086 1 temp/bld_plt1_04_600_1.mzML165 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 394 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997079 1023680.0 61.0606 0.595183 8 0.00012207 205.097 1 temp/skin_10_600_OF.mzML394 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1191 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997076 7420290.0 178.98 4.28064 8 0.000732422 171.102 1 temp/skin_11_480_UB.mzML1191 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679186 169 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997074 702285.0 24.9542 3.21555 6 0.000534058 166.087 1 temp/skin_01_1440_UB.mzML169 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997074 1233000.0 15.1345 1.13274 8 0.000198364 175.119 1 temp/bld_plt2_01_1440_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1147 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997073 4666930.0 179.315 3.74556 7 0.000640869 171.102 1 temp/skin_02_120_FH.mzML1147 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679257 165 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997072 623722.0 24.7361 2.20495 6 0.000366211 166.086 1 temp/skin_08_0_UB.mzML165 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679139 118 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997066 14692900.0 17.3605 0.086647 7 1.52588e-05 176.103 1 temp/skin_10_480_OF.mzML118 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00005464138 99 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997064 10593900.0 14.72 0.391058 6 6.10352e-05 156.077 1 temp/skin_11_240_OF.mzML99 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00005464138 96 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997062 6184270.0 14.144 0.391058 7 6.10352e-05 156.077 1 temp/skin_05_0_OF.mzML96 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00006679266 1331 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997061 2833150.0 204.755 1.78695 4 0.000457764 256.17 1 temp/skin_08_600_UB.mzML1331 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679518 380 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997056 4015720.0 59.3756 1.41356 8 0.000289917 205.097 1 temp/bld_plt2_02_720_1.mzML380 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 389 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997055 1589980.0 60.6377 0.892775 8 0.000183105 205.097 1 temp/skin_07_60_OF.mzML389 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 386 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997054 1660950.0 58.3733 1.11597 8 0.000228882 205.097 1 temp/skin_11_0_FH.mzML386 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464134 119 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99705 1655920.0 17.6061 3.3885 6 0.000549316 162.113 1 temp/bld_plt2_01_30_1.mzML119 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00006679186 163 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99705 751368.0 24.1092 3.21555 6 0.000534058 166.087 1 temp/skin_10_240_UB.mzML163 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997049 501459.0 17.5659 1.67604 7 0.000305176 182.081 1 temp/bld_plt2_04_1440_1.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010110168 167 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997043 2062340.0 24.3853 1.83746 8 0.000305176 166.086 1 temp/skin_05_360_UB.mzML167 1 L-phenylalanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010110168 CCMSLIB00003135371 165 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997043 766473.0 23.9955 20.3961 7 0.00338745 166.086 1 temp/skin_10_30_FH.mzML165 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003137613 112 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997038 590619.0 17.0036 2.17886 7 0.000396729 182.081 1 temp/bld_plt1_01_600_1.mzML112 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 398 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997031 1228270.0 60.7914 1.04157 8 0.000213623 205.097 1 temp/skin_11_1440_UB.mzML398 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 398 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997028 2049030.0 61.3984 1.19037 8 0.000244141 205.097 1 temp/skin_03_30_UB.mzML398 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 118 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997027 758344.0 17.6613 1.59224 7 0.000289917 182.081 1 temp/bld_plt1_05_1440_1.mzML118 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679072 103 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997025 1764730.0 15.5838 3.85912 5 0.00062561 162.113 1 temp/bld_plt1_01_360_1.mzML103 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037054 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679072 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997025 827039.0 17.229 2.51407 7 0.000457764 182.081 1 temp/bld_plt1_05_480_1.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1182 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997025 4011060.0 179.624 2.49704 7 0.000427246 171.101 1 temp/skin_03_60_OF.mzML1182 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 371 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99702 1449100.0 57.0995 1.26476 8 0.000259399 205.097 1 temp/skin_05_1440_OF.mzML371 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464138 100 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997016 7124990.0 14.7473 0.195529 7 3.05176e-05 156.077 1 temp/skin_05_480_OF.mzML100 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00004691218 156 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997015 74286.3 23.5088 1.02167 9 0.000213623 209.092 1 temp/bld_plt2_07_90_1.mzML156 1 L-kynurenine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000155 [M+H]+ 209.092 0.0 1.0 Nc1ccccc1C(=O)C[C@H](N)C(=O)O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 positive MONA 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691218 CCMSLIB00005464138 95 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997015 11867000.0 14.0964 0.488822 6 7.62939e-05 156.077 1 temp/skin_03_480_OF.mzML95 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00010126500 134 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997014 442900.0 19.8715 3.45732 7 0.000518799 150.059 1 temp/skin_08_1440_FH.mzML134 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99701 7752980.0 20.8355 0.502813 7 9.15527e-05 182.081 1 temp/skin_05_90_FH.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679186 162 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997008 852057.0 24.2561 1.83746 6 0.000305176 166.086 1 temp/skin_01_240_OF.mzML162 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00005464134 121 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997003 1293400.0 17.9787 3.57675 6 0.000579834 162.113 1 temp/bld_plt2_05_30_1.mzML121 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003137613 118 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.997001 531113.0 17.6558 2.09506 7 0.00038147 182.081 1 temp/bld_plt1_04_240_1.mzML118 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1163 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996997 4681340.0 178.563 3.92392 8 0.000671387 171.102 1 temp/skin_04_600_OF.mzML1163 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135371 211 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996995 7922750.0 31.9667 20.3961 7 0.00338745 166.086 1 temp/bld_plt1_09_60_1.mzML211 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003138270 110 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996995 773198.0 16.1401 1.04561 8 0.000183105 175.119 1 temp/bld_plt2_02_30_1.mzML110 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 384 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996993 1625560.0 60.1501 0.297592 8 6.10352e-05 205.097 1 temp/skin_07_30_UB.mzML384 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 162 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99699 1628620.0 24.1899 1.83746 7 0.000305176 166.086 1 temp/skin_04_0_FH.mzML162 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005464138 100 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996989 8349620.0 14.8555 0.684352 6 0.000106812 156.077 1 temp/skin_05_120_OF.mzML100 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00005464134 118 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996987 1797830.0 17.5295 3.765 6 0.000610352 162.113 1 temp/bld_plt2_01_1440_1.mzML118 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003137613 119 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996984 479150.0 17.8304 1.42464 7 0.000259399 182.081 1 temp/bld_plt1_07_120_1.mzML119 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679266 1386 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996974 31722500.0 203.487 2.97825 4 0.000762939 256.169 1 temp/diphen_calcurve_500ngmL_2_1.mzML1386 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00010108592 202 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996972 23632600.0 30.6963 2.20495 7 0.000366211 166.086 1 temp/bld_plt1_07_1440_1.mzML202 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003137613 117 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99697 431277.0 17.413 2.26266 7 0.000411987 182.081 1 temp/bld_plt2_09_480_1.mzML117 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 118 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996969 390720.0 17.476 2.43026 7 0.000442505 182.081 1 temp/bld_plt2_11_240_1.mzML118 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135371 169 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996963 905566.0 25.4716 20.8555 7 0.00346375 166.086 1 temp/skin_02_0_UB.mzML169 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108592 196 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996961 21984600.0 30.4622 2.38869 7 0.000396729 166.086 1 temp/bld_plt2_07_0_1.mzML196 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135371 159 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996961 645596.0 23.6429 21.0393 7 0.00349426 166.086 1 temp/skin_04_60_OF.mzML159 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996949 449985.0 17.4381 2.01125 7 0.000366211 182.081 1 temp/bld_plt2_08_1440_1.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996949 12907400.0 20.754 1.25703 7 0.000228882 182.081 1 temp/skin_11_360_OF.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010108592 201 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996948 15810300.0 30.9131 2.20495 7 0.000366211 166.086 1 temp/bld_plt2_04_120_1.mzML201 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 103 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996942 595632.0 15.2474 1.13274 8 0.000198364 175.119 1 temp/bld_plt2_08_360_1.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010108592 174 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996939 10875200.0 25.6245 1.65371 7 0.000274658 166.086 1 temp/bld_plt1_11_120_1.mzML174 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679257 163 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996933 438277.0 24.3509 1.65371 6 0.000274658 166.086 1 temp/skin_08_0_FH.mzML163 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996925 5193940.0 17.7306 0.519882 7 9.15527e-05 176.103 1 temp/skin_10_720_FH.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135371 164 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996923 1210590.0 24.4968 19.753 7 0.00328064 166.086 1 temp/skin_03_60_OF.mzML164 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00005464134 107 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99692 2474680.0 16.2417 4.23562 6 0.000686646 162.113 1 temp/bld_plt1_trep_07_120_T2.mzML107 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003135294 1154 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996913 3523890.0 178.759 3.5672 7 0.000610352 171.102 1 temp/skin_10_240_UB.mzML1154 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003136069 155 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996913 71984.1 23.2745 1.97036 9 0.000411987 209.092 1 temp/bld_plt1_07_240_1.mzML155 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996912 714646.0 17.6831 2.34646 7 0.000427246 182.081 1 temp/bld_plt1_05_600_1.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010108592 165 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99691 3193720.0 24.235 1.74558 7 0.000289917 166.086 1 temp/skin_04_30_UB.mzML165 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 395 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996909 1845420.0 60.5561 0.595183 8 0.00012207 205.097 1 temp/skin_01_480_OF.mzML395 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679139 111 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996901 11540100.0 16.1665 0.086647 7 1.52588e-05 176.103 1 temp/skin_10_120_UB.mzML111 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003137613 103 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996901 346602.0 15.1285 1.84365 7 0.000335693 182.081 1 temp/bld_plt1_02_90_1.mzML103 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464138 103 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996895 6851540.0 15.295 1.17317 6 0.000183105 156.077 1 temp/skin_04_480_OF.mzML103 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00005464134 107 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996887 2416960.0 15.8798 3.85912 6 0.00062561 162.113 1 temp/bld_plt2_04_120_1.mzML107 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00006679518 382 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996887 1556690.0 58.841 0.446387 8 9.15527e-05 205.097 1 temp/skin_05_1440_UB.mzML382 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996886 1235910.0 15.4011 0.609937 8 0.000106812 175.119 1 temp/bld_plt1_11_1440_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135371 163 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996877 1141220.0 24.4991 20.1205 7 0.00334167 166.086 1 temp/skin_01_120_OF.mzML163 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003138270 103 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996875 1205110.0 15.1787 0.697071 8 0.00012207 175.119 1 temp/bld_plt2_09_240_1.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1200 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996874 4876970.0 179.438 3.5672 7 0.000610352 171.102 1 temp/skin_01_600_OF.mzML1200 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 384 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996873 2439010.0 58.7724 0.37199 8 7.62939e-05 205.097 1 temp/skin_05_90_FH.mzML384 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 407 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996869 711586.0 62.2721 1.33916 8 0.000274658 205.097 1 temp/skin_04_60_UB.mzML407 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 375 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996869 3234850.0 57.4066 0.297592 8 6.10352e-05 205.097 1 temp/skin_05_30_UB.mzML375 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 412 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996869 1234330.0 63.3364 1.11597 8 0.000228882 205.097 1 temp/skin_03_720_UB.mzML412 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 103 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996865 861074.0 15.1054 1.30701 8 0.000228882 175.119 1 temp/bld_plt2_03_240_1.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1146 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996865 1812390.0 179.11 2.76458 7 0.000473022 171.101 1 temp/skin_02_60_OF.mzML1146 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00000221699 122 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996862 376416.0 18.0454 3.26827 7 0.000595093 182.081 1 temp/bld_plt2_trep_10_120_T1.mzML122 1 Massbank:PB000412 Tyrosine|2-amino-3-(4-hydroxyphenyl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 182.082 0.0 1.0 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) 3.0 Positive MASSBANK 182.082 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:CCMSLIB00000221699 CCMSLIB00006679518 386 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996862 802188.0 60.5558 0.297592 8 6.10352e-05 205.097 1 temp/skin_01_1440_OF.mzML386 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1170 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996861 3823640.0 179.073 2.94294 7 0.00050354 171.102 1 temp/skin_09_480_FH.mzML1170 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464314 149 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996861 1268460.0 21.6499 0.45531 8 0.00012207 268.104 1 temp/skin_07_480_UB.mzML149 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00006679518 407 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996858 1888800.0 62.4534 0.520785 8 0.000106812 205.097 1 temp/skin_05_360_FH.mzML407 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 173 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996856 1709810.0 25.9667 2.66431 7 0.000442505 166.086 1 temp/skin_03_720_UB.mzML173 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679266 1392 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996853 28515700.0 204.558 3.81217 4 0.000976562 256.169 1 temp/diphen_calcurve_500ngmL_2_3.mzML1392 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679003 108 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996852 20752300.0 16.2499 0.606529 7 0.000106812 176.103 1 temp/skin_10_720_OF.mzML108 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996852 19564900.0 20.6278 0.838022 7 0.000152588 182.081 1 temp/skin_09_600_OF.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464138 98 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996848 7098580.0 14.4448 0.293293 6 4.57764e-05 156.077 1 temp/skin_05_90_OF.mzML98 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00005464134 106 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996847 1616060.0 15.9396 3.29437 6 0.000534058 162.113 1 temp/bld_plt1_04_600_1.mzML106 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003135371 166 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996845 774181.0 24.7197 21.1311 7 0.00350952 166.087 1 temp/skin_04_1440_OF.mzML166 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003135371 172 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996841 11040300.0 25.1989 20.2124 7 0.00335693 166.086 1 temp/bld_plt2_02_1440_1.mzML172 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679257 169 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99684 659558.0 25.477 2.29682 6 0.00038147 166.086 1 temp/skin_01_90_OF.mzML169 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679518 411 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996838 908639.0 62.9782 1.26476 8 0.000259399 205.097 1 temp/skin_04_600_FH.mzML411 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 144 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996835 24543700.0 20.9907 1.50844 7 0.000274658 182.081 1 temp/skin_03_360_OF.mzML144 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679242 162 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996828 815334.0 23.8515 1.74558 6 0.000289917 166.086 1 temp/skin_10_600_OF.mzML162 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037052 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679242 CCMSLIB00006679518 287 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996828 615939.0 44.5009 1.63675 7 0.000335693 205.097 1 temp/bld_plt1_10_60_1.mzML287 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464138 93 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996826 7338180.0 13.9197 0.0977645 6 1.52588e-05 156.077 1 temp/skin_11_360_OF.mzML93 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00010108592 186 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996824 9825830.0 27.3905 2.0212 7 0.000335693 166.086 1 temp/skin_10_60_OF.mzML186 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 376 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996821 685173.0 58.8781 1.19037 8 0.000244141 205.097 1 temp/skin_04_720_OF.mzML376 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464138 97 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996819 8883730.0 14.2366 0.87988 6 0.000137329 156.077 1 temp/skin_11_90_OF.mzML97 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00005736262 1380 ccms_peak/raw_data/diphen_calcurve_1000ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996817 3000230.0 203.105 2.02521 5 0.000518799 256.169 1 temp/diphen_calcurve_1000ngmL_3.mzML1380 1 Massbank:EQ335203 Diphenhydramine|2-benzhydryloxy-N,N-dimethylethanamine ESI Hybrid FT Isolated Massbank Massbank M+H 256.17 0.0 1.0 147-24-0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 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 3.0 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:CCMSLIB00005736262 CCMSLIB00005716772 390 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996813 950507.0 60.3061 1.93435 8 0.000396729 205.097 1 temp/skin_07_90_FH.mzML390 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00006679003 126 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996807 6802390.0 18.4364 0.173294 7 3.05176e-05 176.103 1 temp/skin_03_360_OF.mzML126 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00010108592 167 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996806 4696930.0 24.505 2.75618 7 0.000457764 166.086 1 temp/skin_10_720_UB.mzML167 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 385 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996804 926312.0 59.8526 0.0743979 8 1.52588e-05 205.097 1 temp/skin_02_0_OF.mzML385 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1148 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996802 3559020.0 179.213 2.58622 7 0.000442505 171.101 1 temp/skin_02_1440_FH.mzML1148 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 380 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996802 1561340.0 57.785 1.04157 8 0.000213623 205.097 1 temp/skin_04_720_FH.mzML380 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679266 1327 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9968 602142.0 204.699 0.357391 4 9.15527e-05 256.17 1 temp/bld_plt2_09_240_1.mzML1327 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003135294 1152 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996796 3465930.0 179.264 3.1213 7 0.000534058 171.102 1 temp/skin_07_0_OF.mzML1152 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996793 7296650.0 21.0829 1.50844 7 0.000274658 182.081 1 temp/skin_05_60_FH.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010110168 172 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996793 1706940.0 25.6241 2.20495 8 0.000366211 166.086 1 temp/skin_04_480_OF.mzML172 1 L-phenylalanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010110168 CCMSLIB00006679518 383 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996782 390113.0 60.1477 1.48796 8 0.000305176 205.097 1 temp/skin_08_120_OF.mzML383 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 113 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99678 714938.0 17.1204 1.25703 7 0.000228882 182.081 1 temp/bld_plt1_11_1440_1.mzML113 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 406 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996777 679393.0 62.483 1.19037 7 0.000244141 205.097 1 temp/skin_04_30_FH.mzML406 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 388 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996774 2765040.0 59.2886 0.223194 8 4.57764e-05 205.097 1 temp/skin_05_240_UB.mzML388 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 144 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996771 9421660.0 21.4427 0.251407 7 4.57764e-05 182.081 1 temp/skin_11_120_UB.mzML144 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010108592 160 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99677 1019010.0 23.9079 1.46997 7 0.000244141 166.086 1 temp/skin_07_60_FH.mzML160 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679257 158 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996757 1167200.0 23.3298 2.93993 6 0.000488281 166.086 1 temp/skin_11_240_OF.mzML158 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003135371 164 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996756 1454090.0 24.1874 20.8555 7 0.00346375 166.086 1 temp/skin_05_480_OF.mzML164 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679257 159 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996754 481846.0 23.8763 1.37809 6 0.000228882 166.086 1 temp/skin_03_60_FH.mzML159 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679518 383 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996752 2510640.0 58.7666 0.595183 8 0.00012207 205.097 1 temp/skin_08_720_OF.mzML383 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679257 164 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996749 1170950.0 24.4014 2.38869 6 0.000396729 166.086 1 temp/skin_11_60_UB.mzML164 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679186 197 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996748 56634800.0 29.0071 2.66431 6 0.000442505 166.086 1 temp/skin_07_360_UB.mzML197 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00006679518 380 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996745 1734140.0 57.9119 0.297592 8 6.10352e-05 205.097 1 temp/skin_03_30_FH.mzML380 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679971 794 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996741 589081.0 121.44 0.10484 11 3.05176e-05 291.086 1 temp/skin_05_90_UB.mzML794 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010108592 159 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996741 935248.0 23.6006 2.84806 7 0.000473022 166.086 1 temp/skin_11_480_FH.mzML159 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 382 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996741 4118070.0 59.2807 1.19037 8 0.000244141 205.097 1 temp/bld_plt2_08_1440_1.mzML382 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 129 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996739 390351.0 19.1213 2.26266 7 0.000411987 182.081 1 temp/bld_plt2_08_360_1.mzML129 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 107 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996739 764456.0 15.9092 1.56841 8 0.000274658 175.119 1 temp/bld_plt2_11_240_1.mzML107 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 122 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996732 595528.0 17.9689 1.50844 7 0.000274658 182.081 1 temp/bld_plt1_07_1440_1.mzML122 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010108592 163 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99673 939486.0 24.2203 2.57244 7 0.000427246 166.086 1 temp/skin_03_240_OF.mzML163 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996727 11675700.0 20.7693 1.42464 7 0.000259399 182.081 1 temp/skin_11_90_OF.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464138 97 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996726 10514400.0 14.2763 0.488822 6 7.62939e-05 156.077 1 temp/skin_07_240_OF.mzML97 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00010108592 163 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996722 4304410.0 24.2316 2.38869 7 0.000396729 166.086 1 temp/skin_08_600_FH.mzML163 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99672 9653910.0 17.9429 0.606529 7 0.000106812 176.103 1 temp/skin_07_0_FH.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00010110168 197 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99672 23456400.0 30.2699 2.38869 8 0.000396729 166.086 1 temp/bld_plt2_05_30_1.mzML197 1 L-phenylalanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010110168 CCMSLIB00006679518 400 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99672 1126160.0 60.7165 1.11597 8 0.000228882 205.097 1 temp/skin_03_120_FH.mzML400 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464138 94 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996718 12405900.0 14.0743 0.586587 6 9.15527e-05 156.077 1 temp/skin_02_90_OF.mzML94 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135294 1179 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996709 3695250.0 179.81 2.85376 7 0.000488281 171.101 1 temp/skin_01_60_FH.mzML1179 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 201 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996707 26368900.0 30.2987 2.29682 7 0.00038147 166.086 1 temp/bld_plt1_10_600_1.mzML201 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005464134 116 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996707 2009890.0 17.4368 4.1415 6 0.000671387 162.113 1 temp/bld_plt2_03_720_1.mzML116 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00006681786 1330 ccms_peak/raw_data/diphen_1ugmL_test_LC_retention_correct.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996703 5069190.0 202.542 3.21651 4 0.000823975 256.169 1 temp/diphen_1ugmL_test_LC_retention_correct.mzML1330 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00003135371 166 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996701 1109720.0 24.4183 21.1311 7 0.00350952 166.087 1 temp/skin_11_120_FH.mzML166 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 405 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996698 865024.0 62.2575 0.967173 8 0.000198364 205.097 1 temp/skin_03_240_FH.mzML405 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679971 725 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996696 712954.0 114.27 1.0484 11 0.000305176 291.086 1 temp/skin_07_480_UB.mzML725 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010108592 167 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996695 494266.0 24.764 2.0212 7 0.000335693 166.086 1 temp/skin_08_1440_OF.mzML167 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 160 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996691 1234740.0 23.5214 1.46997 7 0.000244141 166.086 1 temp/skin_09_30_OF.mzML160 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 367 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996689 2287160.0 56.1193 1.48796 8 0.000305176 205.097 1 temp/skin_03_60_UB.mzML367 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006678905 135 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996687 433916.0 20.1275 2.64383 6 0.000396729 150.058 1 temp/skin_02_0_UB.mzML135 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00005464314 143 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996684 2415700.0 21.0534 0.45531 7 0.00012207 268.104 1 temp/skin_08_480_OF.mzML143 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00005464134 119 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996671 1090220.0 17.611 3.67087 6 0.000595093 162.113 1 temp/bld_plt2_03_1440_1.mzML119 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996667 421238.0 17.7855 1.75985 7 0.000320435 182.081 1 temp/bld_plt1_03_90_1.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 292 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996662 1015820.0 45.3847 1.85995 8 0.00038147 205.097 1 temp/bld_plt2_09_720_1.mzML292 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00000205165 371 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996659 1038080.0 57.6685 0.148796 7 3.05176e-05 205.097 1 temp/skin_10_720_FH.mzML371 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006679186 163 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996657 2067040.0 24.4455 1.92933 6 0.000320435 166.086 1 temp/skin_08_720_OF.mzML163 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00006679003 107 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996657 19222700.0 16.0 0.86647 7 0.000152588 176.103 1 temp/skin_10_720_UB.mzML107 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135371 196 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996656 19054000.0 30.7407 20.0286 7 0.00332642 166.086 1 temp/bld_plt1_09_1440_1.mzML196 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006678905 134 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996651 406543.0 20.1482 2.03372 6 0.000305176 150.058 1 temp/skin_03_60_FH.mzML134 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00003137613 118 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99665 495134.0 17.7747 1.84365 7 0.000335693 182.081 1 temp/bld_plt2_10_30_1.mzML118 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 389 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996646 1534240.0 58.605 1.48796 8 0.000305176 205.097 1 temp/skin_11_240_FH.mzML389 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135371 160 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996645 603369.0 24.0501 19.753 7 0.00328064 166.086 1 temp/skin_07_30_UB.mzML160 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996639 10038400.0 20.9576 1.92745 7 0.000350952 182.081 1 temp/skin_02_90_OF.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138966 1135 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996639 1969840.0 178.735 3.12128 6 0.000534058 171.101 1 temp/skin_07_60_FH.mzML1135 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679266 1335 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996627 2471660.0 204.695 1.31043 4 0.000335693 256.17 1 temp/skin_03_360_FH.mzML1335 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005464134 118 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996622 2549650.0 17.3665 3.95325 6 0.000640869 162.113 1 temp/bld_plt1_trep_09_120_T1.mzML118 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996619 9265080.0 20.6111 0.838022 7 0.000152588 182.081 1 temp/skin_11_120_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 382 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996618 1541590.0 58.4851 0.446387 8 9.15527e-05 205.097 1 temp/skin_09_480_FH.mzML382 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 372 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99661 1851940.0 57.3706 0.595183 8 0.00012207 205.097 1 temp/skin_09_90_UB.mzML372 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 167 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996609 3676530.0 24.3688 2.57244 7 0.000427246 166.086 1 temp/skin_02_720_UB.mzML167 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 387 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996606 3624490.0 59.4902 1.93435 8 0.000396729 205.097 1 temp/bld_plt2_trep_09_120_T2.mzML387 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679003 120 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996602 6118230.0 17.8435 0.693176 7 0.00012207 176.103 1 temp/skin_04_240_OF.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135371 165 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996601 11540700.0 25.1326 19.9368 7 0.00331116 166.086 1 temp/bld_plt1_03_480_1.mzML165 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679518 369 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996601 1285940.0 58.2068 1.19037 8 0.000244141 205.097 1 temp/skin_09_60_UB.mzML369 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 161 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996594 995682.0 23.6975 2.11308 7 0.000350952 166.086 1 temp/skin_02_1440_OF.mzML161 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996594 3822440.0 14.4559 0.697071 8 0.00012207 175.119 1 temp/skin_11_1440_UB.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010108592 194 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996593 22210600.0 28.5679 2.48057 7 0.000411987 166.086 1 temp/skin_03_360_OF.mzML194 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005464134 122 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996593 1116640.0 18.1171 3.20025 6 0.000518799 162.113 1 temp/bld_plt1_11_120_1.mzML122 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00010126500 123 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996583 683164.0 18.7458 3.25395 7 0.000488281 150.058 1 temp/bld_plt1_03_90_1.mzML123 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135294 1147 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996583 3822880.0 178.953 2.94294 7 0.00050354 171.102 1 temp/skin_08_1440_UB.mzML1147 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010102927 164 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996576 980975.0 24.264 1.46997 8 0.000244141 166.086 1 temp/skin_11_360_FH.mzML164 1 L-phenylalanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 N[C@@H](Cc1ccccc1)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""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010102927 CCMSLIB00003137613 135 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996576 3465110.0 19.942 1.67604 7 0.000305176 182.081 1 temp/skin_08_600_FH.mzML135 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464138 99 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996575 22717800.0 14.682 1.95529 6 0.000305176 156.077 1 temp/skin_09_600_OF.mzML99 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135371 159 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996573 1316980.0 23.909 19.8449 7 0.0032959 166.086 1 temp/skin_11_0_UB.mzML159 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679139 102 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996573 20096000.0 15.4546 0.259941 7 4.57764e-05 176.103 1 temp/skin_10_600_UB.mzML102 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679242 163 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996564 477063.0 24.1596 2.11308 6 0.000350952 166.086 1 temp/skin_07_90_OF.mzML163 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037052 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679242 CCMSLIB00003139550 94 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996562 13235100.0 14.006 0.195529 5 3.05176e-05 156.077 1 temp/skin_03_90_UB.mzML94 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00010110168 165 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996547 2329080.0 24.2852 2.0212 8 0.000335693 166.086 1 temp/skin_05_30_FH.mzML165 1 L-phenylalanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010110168 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996539 11254400.0 14.8358 0.784204 8 0.000137329 175.119 1 temp/skin_11_0_OF.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996535 4482290.0 14.5152 0.261401 8 4.57764e-05 175.119 1 temp/skin_08_480_OF.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 372 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996533 1442270.0 57.8654 1.11597 8 0.000228882 205.097 1 temp/skin_02_120_OF.mzML372 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 198 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996529 19869100.0 30.1261 2.38869 7 0.000396729 166.086 1 temp/bld_plt2_trep_10_120_T1.mzML198 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996523 8200820.0 21.0991 1.08943 7 0.000198364 182.081 1 temp/skin_08_360_UB.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996519 9276770.0 21.5552 2.17886 7 0.000396729 182.081 1 temp/skin_11_1440_FH.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996506 6710540.0 18.3132 0.259941 7 4.57764e-05 176.103 1 temp/skin_11_480_OF.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679518 364 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996506 1667710.0 56.4989 1.71115 8 0.000350952 205.097 1 temp/skin_09_360_UB.mzML364 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679186 164 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996505 2106050.0 24.2333 2.29682 6 0.00038147 166.086 1 temp/skin_07_720_OF.mzML164 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00003135371 161 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996495 487620.0 23.7328 20.8555 7 0.00346375 166.086 1 temp/skin_09_120_FH.mzML161 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679139 110 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996483 23910700.0 15.9152 0.173294 7 3.05176e-05 176.103 1 temp/skin_10_60_OF.mzML110 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679518 386 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996472 671328.0 60.2724 0.223194 8 4.57764e-05 205.097 1 temp/skin_04_240_OF.mzML386 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108592 201 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996466 20280000.0 31.0353 2.20495 7 0.000366211 166.086 1 temp/bld_plt2_04_720_1.mzML201 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 376 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996465 1340910.0 58.9205 0.37199 8 7.62939e-05 205.097 1 temp/skin_01_720_FH.mzML376 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679971 707 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996464 630030.0 111.348 1.25809 10 0.000366211 291.086 1 temp/skin_07_240_FH.mzML707 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005464134 115 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996457 1189870.0 17.4716 3.57675 6 0.000579834 162.113 1 temp/bld_plt2_trep_10_120_T2.mzML115 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00005464134 120 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996457 2096900.0 17.5156 3.67087 6 0.000595093 162.113 1 temp/bld_plt2_03_120_1.mzML120 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003137613 119 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996455 571030.0 17.4491 1.50844 7 0.000274658 182.081 1 temp/bld_plt2_05_120_1.mzML119 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 373 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996451 3748630.0 57.4252 1.48796 8 0.000305176 205.097 1 temp/bld_plt2_trep_10_120_T3.mzML373 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 378 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99645 4330970.0 58.3469 0.520785 8 0.000106812 205.097 1 temp/skin_04_30_UB.mzML378 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679266 1309 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996449 1023710.0 205.369 1.90608 4 0.000488281 256.17 1 temp/skin_02_480_FH.mzML1309 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679518 389 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996448 2636430.0 59.8542 1.11597 8 0.000228882 205.097 1 temp/skin_02_600_UB.mzML389 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464138 93 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996447 10214100.0 13.8429 0.0977645 6 1.52588e-05 156.077 1 temp/skin_04_600_UB.mzML93 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003135294 1149 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996447 4046370.0 178.492 3.1213 7 0.000534058 171.102 1 temp/skin_08_0_UB.mzML1149 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 390 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996444 1301220.0 60.6212 1.04157 8 0.000213623 205.097 1 temp/skin_10_360_OF.mzML390 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996443 8790030.0 21.2458 1.00563 7 0.000183105 182.081 1 temp/skin_03_240_OF.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1160 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996439 3505540.0 178.986 2.94294 8 0.00050354 171.102 1 temp/skin_03_240_FH.mzML1160 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010110168 163 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996438 1340590.0 24.102 3.39929 8 0.000564575 166.087 1 temp/skin_08_720_UB.mzML163 1 L-phenylalanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010110168 CCMSLIB00010108592 185 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996435 4987240.0 27.9253 2.66431 7 0.000442505 166.086 1 temp/skin_01_60_UB.mzML185 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005464134 115 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996434 1018890.0 17.4273 3.85912 6 0.00062561 162.113 1 temp/bld_plt2_09_30_1.mzML115 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00005464134 120 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996428 1477730.0 17.7974 3.3885 6 0.000549316 162.113 1 temp/bld_plt2_02_720_1.mzML120 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996408 505048.0 17.3129 1.67604 7 0.000305176 182.081 1 temp/bld_plt1_10_0_1.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010108592 159 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996408 1182390.0 23.6403 1.92933 7 0.000320435 166.086 1 temp/skin_09_30_FH.mzML159 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005464134 106 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996404 1276030.0 15.9464 4.04737 6 0.000656128 162.113 1 temp/bld_plt2_08_1440_1.mzML106 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00005464138 143 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996403 336611.0 21.1707 0.782116 6 0.00012207 156.077 1 temp/bld_plt1_11_30_1.mzML143 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00006679518 373 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996391 1184040.0 58.9333 1.26476 8 0.000259399 205.097 1 temp/skin_07_1440_FH.mzML373 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 364 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99639 1016180.0 57.3972 1.41356 8 0.000289917 205.097 1 temp/skin_02_30_OF.mzML364 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996389 670667.0 17.5109 2.09506 7 0.00038147 182.081 1 temp/bld_plt1_02_600_1.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010108592 169 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996385 4185930.0 24.5632 1.46997 7 0.000244141 166.086 1 temp/skin_03_240_UB.mzML169 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 346 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996384 748184.0 53.2302 0.743979 8 0.000152588 205.097 1 temp/skin_10_60_FH.mzML346 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 403 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99638 626910.0 62.1814 0.520785 8 0.000106812 205.097 1 temp/skin_01_60_FH.mzML403 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00000221742 117 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996371 9285340.0 17.5486 5.63202 7 0.000991821 176.103 1 temp/skin_01_60_UB.mzML117 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00006679518 382 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996359 1787710.0 59.278 0.37199 8 7.62939e-05 205.097 1 temp/skin_03_0_OF.mzML382 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679242 162 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996355 636522.0 24.2344 2.29682 6 0.00038147 166.086 1 temp/skin_11_480_OF.mzML162 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037052 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679242 CCMSLIB00006679257 175 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99634 925274.0 26.2504 2.11308 6 0.000350952 166.086 1 temp/skin_07_1440_UB.mzML175 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679518 368 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996335 1318050.0 57.6202 0.148796 8 3.05176e-05 205.097 1 temp/skin_09_30_UB.mzML368 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996327 7361560.0 20.7602 1.34084 7 0.000244141 182.081 1 temp/skin_01_480_FH.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00004684181 757 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996308 1315370.0 117.162 0.733883 12 0.000213623 291.086 1 temp/skin_03_360_FH.mzML757 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00003139550 101 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996308 21416500.0 14.95 0.782116 5 0.00012207 156.077 1 temp/skin_02_720_FH.mzML101 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679850 748 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996303 701754.0 116.717 1.36293 10 0.000396729 291.086 1 temp/skin_07_720_UB.mzML748 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996301 11326400.0 20.925 2.01125 7 0.000366211 182.081 1 temp/skin_05_360_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010108592 163 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996301 705272.0 24.1612 2.66431 7 0.000442505 166.086 1 temp/skin_02_120_FH.mzML163 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679003 126 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9963 2540480.0 18.6723 0.606529 7 0.000106812 176.103 1 temp/skin_04_720_FH.mzML126 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679266 1339 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9963 2075870.0 204.866 1.1913 4 0.000305176 256.17 1 temp/skin_04_600_FH.mzML1339 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003137613 146 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996296 6498840.0 21.365 2.43026 7 0.000442505 182.081 1 temp/skin_10_90_FH.mzML146 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 108 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996293 960545.0 16.139 1.48128 8 0.000259399 175.119 1 temp/bld_plt2_02_360_1.mzML108 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 376 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99629 1012870.0 58.5441 0.520785 8 0.000106812 205.097 1 temp/skin_01_240_OF.mzML376 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996289 6531710.0 17.886 0.086647 7 1.52588e-05 176.103 1 temp/skin_01_600_UB.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679139 107 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996288 12534700.0 15.6218 0.259941 7 4.57764e-05 176.103 1 temp/skin_10_360_UB.mzML107 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003135371 164 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996284 1906980.0 24.2012 20.7636 7 0.00344849 166.086 1 temp/skin_09_120_UB.mzML164 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00010108593 161 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996281 528153.0 24.503 2.11308 7 0.000350952 166.086 1 temp/skin_01_240_FH.mzML161 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003137464 2442 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996278 110210.0 389.832 3.06053 10 0.000823975 269.227 1 temp/bld_plt2_08_360_1.mzML2442 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996278 23460400.0 20.5961 1.34084 7 0.000244141 182.081 1 temp/skin_03_600_UB.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679850 749 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996277 1415070.0 118.837 0.10484 10 3.05176e-05 291.086 1 temp/skin_02_60_OF.mzML749 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679518 419 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996274 602225.0 63.575 0.818377 8 0.000167847 205.097 1 temp/skin_04_90_FH.mzML419 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 387 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996268 767204.0 60.7718 0.446387 8 9.15527e-05 205.097 1 temp/skin_04_0_OF.mzML387 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005716772 388 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996267 1394670.0 59.4798 1.56236 8 0.000320435 205.097 1 temp/skin_03_90_FH.mzML388 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00010108592 169 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996267 2086760.0 24.6739 2.38869 7 0.000396729 166.086 1 temp/skin_07_30_OF.mzML169 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679003 124 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996265 5026340.0 18.3521 0.433235 7 7.62939e-05 176.103 1 temp/skin_03_120_OF.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 118 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996264 6184510.0 17.208 0.0 7 0.0 176.103 1 temp/skin_01_30_UB.mzML118 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006678577 137 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996262 659416.0 20.6125 0.52327 5 0.000106812 204.123 1 temp/bld_plt1_02_600_1.mzML137 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00003135294 1166 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996262 2972050.0 178.745 3.29966 7 0.000564575 171.102 1 temp/skin_05_30_OF.mzML1166 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138966 1145 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996261 1989560.0 179.001 2.94292 6 0.00050354 171.102 1 temp/skin_05_60_UB.mzML1145 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679850 703 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996256 524998.0 108.714 1.57261 10 0.000457764 291.086 1 temp/skin_03_120_UB.mzML703 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679518 398 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996255 1046320.0 61.0512 0.520785 8 0.000106812 205.097 1 temp/skin_03_1440_OF.mzML398 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679257 171 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996255 1230540.0 25.29 2.11308 6 0.000350952 166.086 1 temp/skin_03_1440_FH.mzML171 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679266 1324 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99625 680102.0 205.085 0.0 4 0.0 256.17 1 temp/bld_plt2_02_360_1.mzML1324 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005464134 109 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996248 1082770.0 16.186 3.57675 6 0.000579834 162.113 1 temp/bld_plt1_02_90_1.mzML109 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996246 9986700.0 20.8947 1.59224 7 0.000289917 182.081 1 temp/skin_02_480_UB.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996238 10451000.0 20.7661 1.75985 7 0.000320435 182.081 1 temp/skin_09_720_FH.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135371 169 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996232 844917.0 25.3091 21.1311 7 0.00350952 166.087 1 temp/skin_08_30_OF.mzML169 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003138270 98 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996225 550264.0 14.8531 0.697071 8 0.00012207 175.119 1 temp/bld_plt1_03_90_1.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679266 1385 ccms_peak/raw_data/diphen_calcurve_1000ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99621 2487070.0 203.736 1.66782 4 0.000427246 256.17 1 temp/diphen_calcurve_1000ngmL_1.mzML1385 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005464138 93 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996203 9539170.0 13.7575 1.17317 6 0.000183105 156.077 1 temp/skin_04_120_FH.mzML93 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 5934-29-2 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464138 CCMSLIB00003139550 96 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996192 6472050.0 14.2623 1.3687 5 0.000213623 156.077 1 temp/skin_05_90_FH.mzML96 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99619 1902360.0 18.1146 0.0 7 0.0 176.103 1 temp/skin_01_90_OF.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 115 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996188 755357.0 17.4313 1.92745 7 0.000350952 182.081 1 temp/bld_plt1_02_480_1.mzML115 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 145 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996176 7823290.0 21.247 1.17323 7 0.000213623 182.081 1 temp/skin_11_240_UB.mzML145 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 104 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996156 18808000.0 15.4151 1.21987 8 0.000213623 175.119 1 temp/skin_09_0_OF.mzML104 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00000205165 286 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996149 560190.0 44.2739 1.78555 7 0.000366211 205.097 1 temp/bld_plt1_07_240_1.mzML286 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006679850 755 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996143 1115640.0 119.796 0.0 10 0.0 291.086 1 temp/skin_01_90_UB.mzML755 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679518 390 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996139 2171240.0 60.1727 1.56236 8 0.000320435 205.097 1 temp/skin_02_90_OF.mzML390 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996138 7430030.0 21.0157 1.08943 7 0.000198364 182.081 1 temp/skin_05_60_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679186 169 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996136 1442500.0 24.9848 2.75618 6 0.000457764 166.086 1 temp/skin_05_120_FH.mzML169 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00006679266 1329 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996136 4475380.0 204.969 1.31043 4 0.000335693 256.17 1 temp/skin_08_600_FH.mzML1329 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003136069 157 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996122 67084.5 23.8312 1.53251 9 0.000320435 209.092 1 temp/bld_plt2_07_720_1.mzML157 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00003137613 127 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996122 442139.0 18.7302 1.92745 7 0.000350952 182.081 1 temp/bld_plt2_07_0_1.mzML127 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 126 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996113 4604010.0 18.8602 0.519882 7 9.15527e-05 176.103 1 temp/skin_09_60_UB.mzML126 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005464134 118 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996111 1587540.0 17.6056 3.48262 6 0.000564575 162.113 1 temp/bld_plt1_05_60_1.mzML118 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003137613 117 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996108 465176.0 17.6892 1.34084 7 0.000244141 182.081 1 temp/bld_plt1_10_60_1.mzML117 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 125 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996101 4487300.0 18.4346 0.346588 7 6.10352e-05 176.103 1 temp/skin_01_600_FH.mzML125 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00010110168 163 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996096 1308140.0 24.2568 2.48057 8 0.000411987 166.086 1 temp/skin_01_480_UB.mzML163 1 L-phenylalanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010110168 CCMSLIB00005716772 379 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996094 3775780.0 58.3376 1.33916 8 0.000274658 205.097 1 temp/bld_plt2_03_240_1.mzML379 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00010145054 121 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996089 554568.0 17.9503 0.358835 8 6.10352e-05 170.092 1 temp/bld_plt2_02_720_1.mzML121 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00006679186 160 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996083 558982.0 23.9866 2.20495 6 0.000366211 166.086 1 temp/skin_02_90_FH.mzML160 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00005464314 149 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996071 2506680.0 21.6752 0.113827 7 3.05176e-05 268.104 1 temp/skin_03_600_UB.mzML149 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00006679003 125 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99606 3114070.0 18.4162 0.346588 7 6.10352e-05 176.103 1 temp/skin_04_360_FH.mzML125 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00004684181 775 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996057 3537170.0 117.188 0.314521 13 9.15527e-05 291.086 1 temp/skin_03_1440_UB.mzML775 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996055 8736520.0 20.9784 1.00563 7 0.000183105 182.081 1 temp/skin_07_90_UB.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138966 1154 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996054 2297560.0 178.997 3.38882 6 0.000579834 171.101 1 temp/skin_04_240_OF.mzML1154 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00005464314 148 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996045 1683290.0 21.5569 0.113827 7 3.05176e-05 268.104 1 temp/skin_07_480_OF.mzML148 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996042 5563100.0 20.7213 1.25703 7 0.000228882 182.081 1 temp/skin_04_60_OF.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996041 6449210.0 18.1278 0.519882 7 9.15527e-05 176.103 1 temp/skin_02_120_UB.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996039 7464910.0 20.7767 0.670418 7 0.00012207 182.081 1 temp/skin_02_60_OF.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135371 162 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996031 615279.0 23.9743 19.753 7 0.00328064 166.086 1 temp/skin_10_1440_UB.mzML162 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99603 9282240.0 20.9867 1.50844 7 0.000274658 182.081 1 temp/skin_11_480_OF.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996025 6362950.0 21.0761 1.59224 7 0.000289917 182.081 1 temp/skin_02_30_OF.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679257 166 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996022 857168.0 24.384 3.0318 6 0.00050354 166.087 1 temp/skin_05_720_UB.mzML166 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003136099 160 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996018 57764.1 23.9502 1.97036 8 0.000411987 209.092 1 temp/bld_plt2_03_720_1.mzML160 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996009 6470090.0 14.4615 0.871338 8 0.000152588 175.119 1 temp/skin_08_480_FH.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.996001 15633700.0 17.7866 0.086647 7 1.52588e-05 176.103 1 temp/skin_07_360_OF.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995999 5961620.0 17.9591 0.606529 7 0.000106812 176.103 1 temp/skin_10_360_FH.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995984 14546700.0 18.0421 0.259941 7 4.57764e-05 176.103 1 temp/skin_05_30_UB.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 124 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995984 15555400.0 18.0922 0.259941 7 4.57764e-05 176.103 1 temp/skin_04_600_UB.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003139550 120 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995979 2207620.0 17.7486 0.391058 5 6.10352e-05 156.077 1 temp/skin_04_60_OF.mzML120 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003137613 118 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995978 495842.0 17.6718 2.09506 7 0.00038147 182.081 1 temp/bld_plt2_08_0_1.mzML118 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679266 1336 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995974 2498630.0 204.704 1.78695 4 0.000457764 256.17 1 temp/skin_05_1440_FH.mzML1336 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995967 5149440.0 18.0798 0.346588 7 6.10352e-05 176.103 1 temp/skin_02_60_OF.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 115 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995964 398164.0 17.2476 1.25703 7 0.000228882 182.081 1 temp/bld_plt1_10_120_1.mzML115 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 126 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995953 1032530.0 18.8782 0.0 7 0.0 176.103 1 temp/skin_01_1440_FH.mzML126 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995952 7927510.0 17.9342 0.259941 7 4.57764e-05 176.103 1 temp/skin_03_30_OF.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 144 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99594 7691130.0 21.0742 1.00563 7 0.000183105 182.081 1 temp/skin_07_720_FH.mzML144 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 101 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995929 11792200.0 14.9951 0.782116 5 0.00012207 156.077 1 temp/skin_03_240_OF.mzML101 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995924 7752820.0 20.6985 0.670418 7 0.00012207 182.081 1 temp/skin_07_90_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005716772 375 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995906 2920800.0 57.8237 0.223194 8 4.57764e-05 205.097 1 temp/skin_05_30_FH.mzML375 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995906 6970210.0 20.88 1.67604 7 0.000305176 182.081 1 temp/skin_02_0_UB.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 381 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995895 1311800.0 59.8189 0.148796 8 3.05176e-05 205.097 1 temp/skin_02_120_UB.mzML381 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 419 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995895 1143160.0 65.0973 1.11597 8 0.000228882 205.097 1 temp/skin_11_60_FH.mzML419 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003139550 97 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99589 10943400.0 14.2378 0.488822 5 7.62939e-05 156.077 1 temp/skin_05_480_UB.mzML97 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679518 365 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995889 1070390.0 57.5853 1.11597 8 0.000228882 205.097 1 temp/skin_04_60_OF.mzML365 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003139550 97 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995868 14666200.0 14.5031 0.977645 5 0.000152588 156.077 1 temp/skin_04_30_FH.mzML97 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679518 392 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995862 863426.0 61.788 1.19037 8 0.000244141 205.097 1 temp/skin_01_360_UB.mzML392 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 105 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995862 484948.0 15.4094 0.871338 8 0.000152588 175.119 1 temp/bld_plt2_03_120_1.mzML105 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995861 7124800.0 20.844 0.838022 7 0.000152588 182.081 1 temp/skin_04_1440_UB.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 120 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99586 826149.0 17.8333 1.92745 7 0.000350952 182.081 1 temp/bld_plt1_11_600_1.mzML120 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464134 122 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995855 1545000.0 18.1865 3.57675 6 0.000579834 162.113 1 temp/bld_plt2_trep_09_120_T1.mzML122 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00004684181 762 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99585 853262.0 120.723 0.10484 11 3.05176e-05 291.086 1 temp/skin_01_240_OF.mzML762 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00005464314 148 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995843 980211.0 21.8297 0.227655 7 6.10352e-05 268.104 1 temp/skin_04_30_FH.mzML148 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00008851519 115 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995839 2589070.0 17.0042 2.35311 6 0.00038147 162.113 1 temp/bld_plt2_02_1440_1.mzML115 1 L-Carnitine LC-ESI Orbitrap Commercial Georg Pohnert Muhaiminatul Azizah M+H 162.113 161.105 1.0 541-15-1 10917 C[N+](C)(C)CC(CC(=O)[O-])O 1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 3.0 Positive GNPS-LIBRARY 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00008851519 CCMSLIB00003139550 96 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995835 10477100.0 14.2144 0.0 5 0.0 156.077 1 temp/skin_05_720_UB.mzML96 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679003 129 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995831 6734590.0 18.7034 0.433235 7 7.62939e-05 176.103 1 temp/skin_03_480_UB.mzML129 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003139550 94 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995823 15753300.0 14.0224 0.586587 5 9.15527e-05 156.077 1 temp/skin_04_30_UB.mzML94 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679139 107 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995816 12001600.0 15.6872 0.519882 7 9.15527e-05 176.103 1 temp/skin_10_90_UB.mzML107 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995815 10415500.0 20.8637 1.00563 7 0.000183105 182.081 1 temp/skin_09_480_UB.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679266 1336 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995811 1805320.0 204.054 1.66782 4 0.000427246 256.17 1 temp/skin_03_600_FH.mzML1336 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00010108592 164 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995809 1100010.0 24.5934 1.92933 7 0.000320435 166.086 1 temp/skin_03_1440_OF.mzML164 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679003 118 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995803 12638100.0 17.3537 0.173294 7 3.05176e-05 176.103 1 temp/skin_02_480_UB.mzML118 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995792 6299370.0 20.8905 0.586615 7 0.000106812 182.081 1 temp/skin_09_30_UB.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 145 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99579 15403500.0 21.0455 1.59224 7 0.000289917 182.081 1 temp/skin_09_360_OF.mzML145 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995787 3119980.0 17.8878 0.606529 7 0.000106812 176.103 1 temp/skin_08_60_OF.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135294 1170 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995787 3182640.0 178.453 3.21048 7 0.000549316 171.102 1 temp/skin_11_1440_OF.mzML1170 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00004684181 759 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995782 1412240.0 119.924 0.314521 11 9.15527e-05 291.086 1 temp/skin_02_1440_FH.mzML759 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00003139550 101 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99578 4056600.0 15.1234 1.46647 5 0.000228882 156.077 1 temp/skin_04_240_OF.mzML101 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679850 715 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995775 529611.0 112.672 0.838723 10 0.000244141 291.086 1 temp/skin_10_0_OF.mzML715 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995774 6096170.0 14.5799 0.871338 8 0.000152588 175.119 1 temp/skin_08_720_OF.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995773 8100660.0 20.8658 1.75985 7 0.000320435 182.081 1 temp/skin_05_600_OF.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 96 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995767 6138950.0 14.3731 0.977645 5 0.000152588 156.077 1 temp/skin_01_720_FH.mzML96 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679139 115 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995766 47583400.0 16.7591 0.953117 7 0.000167847 176.103 1 temp/skin_09_90_OF_20200811221253.mzML115 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679003 120 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995761 22711800.0 17.6235 0.433235 7 7.62939e-05 176.103 1 temp/skin_04_30_UB.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995757 458984.0 17.5536 2.59787 7 0.000473022 182.081 1 temp/bld_plt2_08_60_1.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995744 6299120.0 20.9491 1.08943 7 0.000198364 182.081 1 temp/skin_04_360_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006678577 137 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995741 935754.0 20.3604 0.52327 5 0.000106812 204.123 1 temp/bld_plt1_trep_07_120_T3.mzML137 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00006679003 129 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995726 2496270.0 19.1393 0.173294 7 3.05176e-05 176.103 1 temp/skin_09_0_UB.mzML129 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995719 5675430.0 20.9829 0.670418 7 0.00012207 182.081 1 temp/skin_04_480_OF.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464314 150 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995714 2767950.0 21.8426 0.682964 7 0.000183105 268.104 1 temp/skin_09_90_OF_20200811221253.mzML150 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00006679518 376 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995709 916971.0 60.2355 0.967173 8 0.000198364 205.097 1 temp/skin_01_240_FH.mzML376 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464201 159 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995706 627811.0 23.6542 2.38869 6 0.000396729 166.086 1 temp/skin_02_120_OF.mzML159 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00006681786 1342 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995705 866247.0 204.931 0.953041 4 0.000244141 256.17 1 temp/skin_11_1440_FH.mzML1342 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00005464201 161 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995701 503561.0 23.9893 1.46997 6 0.000244141 166.086 1 temp/skin_01_240_UB.mzML161 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00003139550 96 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995701 10087400.0 14.4605 1.17317 5 0.000183105 156.077 1 temp/skin_02_360_FH.mzML96 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00005464192 104 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995699 493634.0 15.406 1.04561 8 0.000183105 175.119 1 temp/bld_plt2_02_720_1.mzML104 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00003138966 1150 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995692 5417940.0 179.503 3.12128 6 0.000534058 171.101 1 temp/skin_10_60_FH.mzML1150 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00013655151 124 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.995687 483095.0 18.7034 2.20679 13 0.000518799 235.093 1 temp/bld_plt1_02_480_1.mzML124 1 CCMSLIB00006679850 780 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995685 982149.0 118.871 0.209681 11 6.10352e-05 291.086 1 temp/skin_11_600_OF.mzML780 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679003 128 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99568 2414060.0 18.735 0.519882 7 9.15527e-05 176.103 1 temp/skin_11_120_FH.mzML128 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995676 4827680.0 21.0055 1.42464 7 0.000259399 182.081 1 temp/skin_01_120_OF.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 123 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995655 417119.0 18.1566 1.84365 7 0.000335693 182.081 1 temp/bld_plt2_02_1440_1.mzML123 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 93 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995653 6336770.0 14.0658 0.684352 5 0.000106812 156.077 1 temp/skin_02_90_FH.mzML93 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679266 1311 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995653 2818520.0 203.559 1.1913 4 0.000305176 256.17 1 temp/skin_08_480_FH.mzML1311 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003138270 109 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995652 2122790.0 16.5039 1.13274 8 0.000198364 175.119 1 temp/bld_plt2_10_30_1.mzML109 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003139550 95 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99565 2034950.0 14.1403 0.195529 5 3.05176e-05 156.077 1 temp/skin_05_1440_OF.mzML95 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679139 108 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995649 15597400.0 15.9984 0.346588 7 6.10352e-05 176.103 1 temp/skin_10_240_OF.mzML108 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679139 122 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995649 8321130.0 17.9452 0.519882 7 9.15527e-05 176.103 1 temp/skin_03_600_OF.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995645 5503780.0 21.0193 1.17323 7 0.000213623 182.081 1 temp/skin_01_0_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995639 7906510.0 20.9718 1.17323 7 0.000213623 182.081 1 temp/skin_10_720_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00013655151 121 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.995639 488218.0 18.3154 2.20679 13 0.000518799 235.093 1 temp/bld_plt2_09_30_1.mzML121 1 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995638 16134300.0 20.4289 1.25703 7 0.000228882 182.081 1 temp/skin_08_600_UB.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 97 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995635 8148030.0 14.3913 0.586587 5 9.15527e-05 156.077 1 temp/skin_04_480_FH.mzML97 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003138966 1179 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995634 2665890.0 178.705 2.67538 6 0.000457764 171.102 1 temp/skin_11_480_OF.mzML1179 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003139550 100 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995632 8047330.0 14.7669 0.293293 5 4.57764e-05 156.077 1 temp/skin_05_120_FH.mzML100 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003138270 100 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99563 565792.0 14.8936 0.609937 8 0.000106812 175.119 1 temp/bld_plt2_02_1440_1.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 374 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995628 987829.0 57.296 1.33916 8 0.000274658 205.097 1 temp/skin_09_60_FH.mzML374 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995626 6572500.0 21.1957 1.00563 7 0.000183105 182.081 1 temp/skin_01_720_UB.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010110168 164 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995622 1455200.0 24.1578 2.20495 8 0.000366211 166.086 1 temp/skin_11_90_OF.mzML164 1 L-phenylalanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010110168 CCMSLIB00003137613 144 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995617 5152100.0 21.1988 2.09506 7 0.00038147 182.081 1 temp/skin_09_120_FH.mzML144 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 388 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9956 1295380.0 59.5008 0.446387 8 9.15527e-05 205.097 1 temp/skin_10_480_UB.mzML388 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464134 116 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995596 1455210.0 17.6824 2.91787 6 0.000473022 162.112 1 temp/bld_plt1_03_480_1.mzML116 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995591 6983200.0 17.9028 0.259941 7 4.57764e-05 176.103 1 temp/skin_04_720_UB.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006678967 120 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995586 1979170.0 17.603 3.10612 5 0.00050354 162.113 1 temp/bld_plt1_03_360_1.mzML120 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037442 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678967 CCMSLIB00003139550 97 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995586 7231100.0 14.4934 0.488822 5 7.62939e-05 156.077 1 temp/skin_05_360_FH.mzML97 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003138270 108 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995583 2114840.0 16.2581 0.609937 8 0.000106812 175.119 1 temp/bld_plt2_05_360_1.mzML108 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679072 117 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99558 1063590.0 17.7196 3.57675 5 0.000579834 162.113 1 temp/bld_plt2_07_90_1.mzML117 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037054 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679072 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995569 6639980.0 20.8638 0.586615 7 0.000106812 182.081 1 temp/skin_01_720_FH.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995561 18082900.0 17.5669 0.433235 7 7.62939e-05 176.103 1 temp/skin_09_240_OF.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679518 373 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995558 1241030.0 57.9342 0.967173 8 0.000198364 205.097 1 temp/skin_02_720_OF.mzML373 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 123 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995555 2877170.0 18.0883 1.92745 7 0.000350952 182.081 1 temp/skin_07_60_UB.mzML123 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 421 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995548 331872.0 64.9511 2.08314 8 0.000427246 205.097 1 temp/bld_plt2_11_60_1.mzML421 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995546 8396160.0 20.8436 0.838022 7 0.000152588 182.081 1 temp/skin_11_600_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995545 615389.0 15.3002 1.48128 8 0.000259399 175.119 1 temp/bld_plt2_08_60_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003139550 95 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995499 6282190.0 14.2575 1.27094 5 0.000198364 156.077 1 temp/skin_05_30_FH.mzML95 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679971 781 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995493 772220.0 118.563 0.209681 11 6.10352e-05 291.086 1 temp/skin_11_120_UB.mzML781 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995483 2642700.0 18.1312 0.519882 7 9.15527e-05 176.103 1 temp/skin_07_30_UB.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99548 12328700.0 18.0227 0.259941 7 4.57764e-05 176.103 1 temp/skin_05_120_OF.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005464134 117 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995479 1526180.0 17.7405 3.29437 6 0.000534058 162.113 1 temp/bld_plt2_10_240_1.mzML117 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00013655151 132 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.995476 415888.0 19.7872 2.40151 13 0.000564575 235.093 1 temp/bld_plt2_trep_09_120_T3.mzML132 1 CCMSLIB00003137613 112 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995476 406583.0 16.8881 2.59787 7 0.000473022 182.081 1 temp/bld_plt1_11_0_1.mzML112 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 129 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995475 1149670.0 19.2428 0.519882 7 9.15527e-05 176.103 1 temp/skin_05_1440_OF.mzML129 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003139550 96 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995475 6465430.0 14.1187 0.977645 5 0.000152588 156.077 1 temp/skin_05_360_UB.mzML96 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006678967 118 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995474 1129070.0 17.9468 3.10612 5 0.00050354 162.113 1 temp/bld_plt2_04_90_1.mzML118 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037442 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678967 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995465 10979400.0 20.8564 2.43026 7 0.000442505 182.081 1 temp/skin_09_360_FH.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 129 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995453 2485810.0 19.0709 0.433235 7 7.62939e-05 176.103 1 temp/skin_05_60_FH.mzML129 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679257 170 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995451 673021.0 25.045 1.56184 6 0.000259399 166.086 1 temp/skin_01_60_FH.mzML170 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00010108592 163 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995447 959572.0 24.3004 2.11308 7 0.000350952 166.086 1 temp/skin_05_60_OF.mzML163 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995439 10284400.0 17.8604 0.519882 7 9.15527e-05 176.103 1 temp/skin_07_240_OF.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995438 12578500.0 17.8469 0.953117 7 0.000167847 176.103 1 temp/skin_11_360_UB.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995437 6515630.0 21.2962 1.75985 7 0.000320435 182.081 1 temp/skin_09_60_UB.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 100 ccms_peak/raw_data/skin_blank_29.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99543 489388.0 14.8752 0.195529 5 3.05176e-05 156.077 1 temp/skin_blank_29.mzML100 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679003 126 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995428 2715880.0 18.7188 0.693176 7 0.00012207 176.103 1 temp/skin_02_480_OF.mzML126 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679850 779 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995419 887127.0 119.989 0.838723 10 0.000244141 291.086 1 temp/skin_05_1440_FH.mzML779 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679003 125 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995412 6965580.0 18.1616 0.693176 7 0.00012207 176.103 1 temp/skin_03_120_UB.mzML125 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679518 409 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995408 752755.0 62.9794 1.33916 8 0.000274658 205.097 1 temp/skin_05_0_UB.mzML409 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003139550 96 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995406 4606450.0 14.3267 0.782116 5 0.00012207 156.077 1 temp/skin_11_1440_OF.mzML96 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006678577 131 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995403 1622980.0 19.7526 0.822282 5 0.000167847 204.123 1 temp/bld_plt2_09_30_1.mzML131 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00006679850 763 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995403 3757550.0 117.929 0.524202 11 0.000152588 291.086 1 temp/skin_03_90_OF.mzML763 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995398 10196600.0 20.5839 2.01125 7 0.000366211 182.081 1 temp/skin_07_30_FH.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010145054 119 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995397 561795.0 17.8934 0.0 8 0.0 170.092 1 temp/bld_plt1_02_600_1.mzML119 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00003135371 171 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995396 382512.0 25.3946 20.488 7 0.00340271 166.086 1 temp/skin_02_60_FH.mzML171 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995387 8923050.0 14.1341 0.522803 8 9.15527e-05 175.119 1 temp/skin_11_480_FH.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005716772 388 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995386 635336.0 59.7002 1.93435 8 0.000396729 205.097 1 temp/skin_10_240_UB.mzML388 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00006681786 1316 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995385 801357.0 204.976 1.42956 4 0.000366211 256.17 1 temp/bld_plt1_07_120_1.mzML1316 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00003137613 144 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995384 4900020.0 21.2431 1.17323 7 0.000213623 182.081 1 temp/skin_10_120_OF.mzML144 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995378 28641400.0 20.3137 0.838022 7 0.000152588 182.081 1 temp/skin_07_360_OF.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995368 6961990.0 18.228 0.433235 7 7.62939e-05 176.103 1 temp/skin_11_600_OF.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 130 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995367 2698620.0 18.8565 1.50844 7 0.000274658 182.081 1 temp/skin_03_480_UB.mzML130 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138966 1169 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995366 5879030.0 179.308 3.29964 6 0.000564575 171.101 1 temp/skin_03_240_UB.mzML1169 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995362 5894910.0 20.8212 0.921824 7 0.000167847 182.081 1 temp/skin_02_120_UB.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 110 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99536 11087200.0 16.2017 0.173294 7 3.05176e-05 176.103 1 temp/skin_10_120_OF.mzML110 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005464134 119 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995359 2025290.0 17.6747 3.85912 6 0.00062561 162.113 1 temp/bld_plt2_10_90_1.mzML119 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00006679003 117 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995357 19496200.0 17.2387 0.173294 7 3.05176e-05 176.103 1 temp/skin_05_60_OF.mzML117 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 126 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99535 21052800.0 18.3337 0.433235 7 7.62939e-05 176.103 1 temp/skin_03_0_UB.mzML126 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995349 3125570.0 18.3127 0.173294 7 3.05176e-05 176.103 1 temp/skin_01_720_FH.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00004684181 759 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995345 964079.0 118.505 0.419362 11 0.00012207 291.086 1 temp/skin_09_600_OF.mzML759 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00003137613 145 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995336 7312820.0 21.2066 1.67604 7 0.000305176 182.081 1 temp/skin_10_360_FH.mzML145 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464134 118 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995334 1366040.0 17.5174 3.57675 6 0.000579834 162.113 1 temp/bld_plt1_trep_07_120_T3.mzML118 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00005464134 119 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995328 606818.0 17.8852 3.48262 6 0.000564575 162.113 1 temp/bld_plt1_trep_09_120_T2.mzML119 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003135294 1156 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995321 2731230.0 178.977 3.03212 7 0.000518799 171.102 1 temp/skin_05_30_UB.mzML1156 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006678905 141 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995315 329175.0 20.7839 3.66069 6 0.000549316 150.059 1 temp/skin_03_90_FH.mzML141 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995313 4462270.0 18.2429 0.693176 7 0.00012207 176.103 1 temp/skin_01_480_UB.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995312 17487100.0 17.8454 0.086647 7 1.52588e-05 176.103 1 temp/skin_05_480_UB.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679266 1319 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995303 1229450.0 204.611 0.357391 4 9.15527e-05 256.17 1 temp/bld_plt2_01_240_1.mzML1319 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995302 497285.0 15.3175 0.348535 8 6.10352e-05 175.119 1 temp/bld_plt2_08_09_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 406 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995301 727646.0 62.0423 1.26476 8 0.000259399 205.097 1 temp/skin_03_360_FH.mzML406 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9953 22756400.0 17.5316 0.259941 7 4.57764e-05 176.103 1 temp/skin_05_360_UB.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003139550 99 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995298 4395560.0 14.7318 0.391058 5 6.10352e-05 156.077 1 temp/skin_08_720_OF.mzML99 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003137464 2450 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995298 83113.1 387.847 2.49377 10 0.000671387 269.227 1 temp/bld_plt2_10_240_1.mzML2450 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00005464134 120 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995295 1191350.0 17.6619 3.67087 6 0.000595093 162.113 1 temp/bld_plt1_07_1440_1.mzML120 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995291 8747160.0 20.9768 1.59224 7 0.000289917 182.081 1 temp/skin_10_360_OF.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 124 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995284 20560600.0 17.9346 0.0 7 0.0 176.103 1 temp/skin_03_1440_UB.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679266 1309 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995276 1252810.0 205.206 1.66782 4 0.000427246 256.17 1 temp/skin_01_600_UB.mzML1309 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679518 397 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995272 396562.0 61.2769 0.0 8 0.0 205.097 1 temp/skin_10_1440_UB.mzML397 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995265 17445600.0 17.7397 0.0 7 0.0 176.103 1 temp/skin_09_1440_OF.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003139550 94 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995261 6121200.0 13.8235 1.17317 5 0.000183105 156.077 1 temp/skin_10_480_UB.mzML94 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00000205165 339 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995258 408648.0 53.0483 1.26476 7 0.000259399 205.097 1 temp/skin_10_0_FH.mzML339 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995257 6987490.0 20.5025 1.67604 7 0.000305176 182.081 1 temp/skin_01_600_OF.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 98 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995255 15091300.0 14.4656 0.391058 5 6.10352e-05 156.077 1 temp/skin_04_60_UB.mzML98 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995232 3270190.0 18.3196 0.173294 7 3.05176e-05 176.103 1 temp/skin_01_0_OF.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003139550 98 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995228 10791900.0 14.6891 1.27094 5 0.000198364 156.077 1 temp/skin_02_480_FH.mzML98 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995227 395572.0 17.5937 1.67604 7 0.000305176 182.081 1 temp/bld_plt1_trep_07_120_T2.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 95 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995223 10542500.0 14.097 0.293293 5 4.57764e-05 156.077 1 temp/skin_09_360_UB.mzML95 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003139550 97 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995218 9515940.0 14.44 0.293293 5 4.57764e-05 156.077 1 temp/skin_04_240_FH.mzML97 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003137613 120 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995215 414808.0 18.1402 1.59224 7 0.000289917 182.081 1 temp/bld_plt2_08_09_1.mzML120 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995212 5366290.0 20.9395 1.25703 7 0.000228882 182.081 1 temp/skin_03_0_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 114 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99521 331552.0 16.9808 1.59224 7 0.000289917 182.081 1 temp/bld_plt2_trep_10_120_T3.mzML114 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679850 670 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995208 484519.0 102.95 0.943564 10 0.000274658 291.086 1 temp/skin_04_600_FH.mzML670 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679518 339 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995207 301084.0 51.8522 0.818377 7 0.000167847 205.097 1 temp/skin_10_0_OF.mzML339 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995204 7161240.0 17.711 0.693176 7 0.00012207 176.103 1 temp/skin_10_90_FH.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 126 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995203 5504840.0 18.4276 0.433235 7 7.62939e-05 176.103 1 temp/skin_10_600_FH.mzML126 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995199 5117660.0 20.5629 0.251407 7 4.57764e-05 182.081 1 temp/skin_01_90_UB.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00000221742 120 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995192 9028580.0 17.4313 5.28543 7 0.000930786 176.103 1 temp/skin_01_120_FH.mzML120 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995191 4712880.0 18.1913 0.086647 7 1.52588e-05 176.103 1 temp/skin_11_1440_OF.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005716772 336 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995188 571720.0 50.8753 1.19037 8 0.000244141 205.097 1 temp/skin_03_120_UB.mzML336 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00006679003 125 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995184 4076230.0 18.4523 0.433235 7 7.62939e-05 176.103 1 temp/skin_04_600_FH.mzML125 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995181 8138080.0 18.1754 0.259941 7 4.57764e-05 176.103 1 temp/skin_09_240_UB.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003139550 98 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995178 12275700.0 14.5875 1.17317 5 0.000183105 156.077 1 temp/skin_02_600_FH.mzML98 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995175 450623.0 17.4403 1.92745 7 0.000350952 182.081 1 temp/bld_plt2_11_360_1.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00000221742 119 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99517 28013200.0 17.2364 5.37208 7 0.000946045 176.103 1 temp/skin_07_480_OF.mzML119 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00003139550 99 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995165 2990140.0 14.6671 0.782116 5 0.00012207 156.077 1 temp/skin_08_480_OF.mzML99 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003137613 121 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99516 553897.0 18.0109 2.26266 7 0.000411987 182.081 1 temp/bld_plt2_02_120_1.mzML121 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995159 10396700.0 17.564 0.0 7 0.0 176.103 1 temp/skin_11_120_OF.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679266 1336 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995151 1300730.0 204.766 1.1913 4 0.000305176 256.17 1 temp/skin_08_360_FH.mzML1336 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003138966 1155 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995145 5784810.0 179.079 2.49703 6 0.000427246 171.102 1 temp/skin_03_720_FH.mzML1155 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00005464134 120 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995145 924844.0 17.9453 3.20025 6 0.000518799 162.113 1 temp/bld_plt2_03_60_1.mzML120 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00006679003 119 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995144 13250400.0 17.649 0.086647 7 1.52588e-05 176.103 1 temp/skin_09_90_UB.mzML119 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 120 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995135 12509900.0 17.6925 0.173294 7 3.05176e-05 176.103 1 temp/skin_03_240_OF.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 120 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995132 13770500.0 17.8352 0.173294 7 3.05176e-05 176.103 1 temp/skin_09_600_UB.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003138966 1147 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995123 4417490.0 179.125 2.40785 6 0.000411987 171.102 1 temp/skin_08_60_FH.mzML1147 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99512 16211500.0 17.7133 0.259941 7 4.57764e-05 176.103 1 temp/skin_09_480_UB.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003139550 100 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99512 10032700.0 14.7463 0.977645 5 0.000152588 156.077 1 temp/skin_03_360_OF.mzML100 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003139550 96 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995111 3153710.0 14.2975 0.782116 5 0.00012207 156.077 1 temp/skin_04_720_OF.mzML96 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679266 1367 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995092 1658130.0 205.183 1.07217 4 0.000274658 256.17 1 temp/skin_01_600_OF.mzML1367 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005464134 122 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995076 1018810.0 18.0287 3.85912 6 0.00062561 162.113 1 temp/bld_plt1_05_480_1.mzML122 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00005464201 164 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995075 455660.0 24.5129 1.65371 6 0.000274658 166.086 1 temp/skin_08_240_OF.mzML164 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00006679518 412 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995074 907547.0 62.5139 1.11597 8 0.000228882 205.097 1 temp/skin_11_0_OF.mzML412 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138966 1161 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995073 8007180.0 179.628 2.58621 6 0.000442505 171.102 1 temp/skin_05_600_FH.mzML1161 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003138966 1167 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995069 4401820.0 178.742 2.05113 6 0.000350952 171.102 1 temp/skin_04_600_FH.mzML1167 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679186 162 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995066 1210150.0 24.0649 2.38869 6 0.000396729 166.086 1 temp/skin_11_1440_OF.mzML162 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00003135371 164 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995054 457949.0 24.2941 20.0286 7 0.00332642 166.086 1 temp/skin_02_600_UB.mzML164 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006678967 121 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995045 1098550.0 17.8612 2.16487 5 0.000350952 162.112 1 temp/bld_plt1_02_60_1.mzML121 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037442 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678967 CCMSLIB00005435779 380 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99504 1646190.0 58.9579 3.22775 11 0.000946045 293.098 1 temp/bld_plt1_04_240_1.mzML380 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 119 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995036 518103.0 17.7025 2.43026 7 0.000442505 182.081 1 temp/bld_plt2_04_120_1.mzML119 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679139 119 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995033 9941470.0 17.5002 0.173294 7 3.05176e-05 176.103 1 temp/skin_04_360_OF.mzML119 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99503 8278030.0 20.6275 0.921824 7 0.000167847 182.081 1 temp/skin_07_240_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679139 126 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995029 6793050.0 18.438 0.433235 7 7.62939e-05 176.103 1 temp/skin_05_30_OF.mzML126 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006678905 146 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995027 690868.0 21.4342 2.44046 6 0.000366211 150.058 1 temp/bld_plt2_05_30_1.mzML146 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00003139550 99 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99502 9479130.0 14.5753 1.07541 5 0.000167847 156.077 1 temp/skin_04_90_FH.mzML99 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679850 781 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995016 592845.0 120.142 0.209681 10 6.10352e-05 291.086 1 temp/skin_09_480_FH.mzML781 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679518 394 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99501 1059820.0 60.2083 1.63675 8 0.000335693 205.097 1 temp/skin_10_360_FH.mzML394 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995008 4004440.0 17.8932 0.0 7 0.0 176.103 1 temp/skin_01_240_UB.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005716772 392 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995006 1289320.0 61.2104 0.37199 8 7.62939e-05 205.097 1 temp/skin_08_0_FH.mzML392 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00006679139 106 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.995005 11971000.0 15.5425 0.0 7 0.0 176.103 1 temp/skin_10_60_UB.mzML106 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00005716772 378 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994999 1079620.0 58.1688 1.48796 8 0.000305176 205.097 1 temp/skin_09_120_FH.mzML378 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00003138966 1147 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994986 3014840.0 178.907 3.478 6 0.000595093 171.101 1 temp/skin_10_720_FH.mzML1147 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994985 5124810.0 17.8408 0.779823 7 0.000137329 176.103 1 temp/skin_01_1440_UB.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994985 10001600.0 17.8002 0.606529 7 0.000106812 176.103 1 temp/skin_09_720_UB.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679139 106 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994978 9852320.0 15.5831 0.779823 7 0.000137329 176.103 1 temp/skin_10_240_UB.mzML106 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00000221742 126 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994977 11298500.0 18.4946 5.63202 7 0.000991821 176.103 1 temp/skin_04_90_UB.mzML126 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00006679139 121 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994976 8193940.0 17.7838 0.433235 7 7.62939e-05 176.103 1 temp/skin_01_360_UB.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679003 119 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994976 9242770.0 17.6341 0.693176 7 0.00012207 176.103 1 temp/skin_09_30_UB.mzML119 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679266 1320 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994963 664259.0 205.174 1.78695 4 0.000457764 256.17 1 temp/skin_08_1440_FH.mzML1320 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994961 15267400.0 20.4349 2.01125 7 0.000366211 182.081 1 temp/skin_09_720_UB.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00004684181 752 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99496 1368080.0 119.302 0.419362 12 0.00012207 291.086 1 temp/skin_02_90_FH.mzML752 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00003139550 102 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994958 9211450.0 15.0118 0.391058 5 6.10352e-05 156.077 1 temp/skin_02_720_OF.mzML102 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994957 7620020.0 21.0114 1.25703 7 0.000228882 182.081 1 temp/skin_11_1440_OF.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006678577 134 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994945 1981890.0 19.9694 1.42031 5 0.000289917 204.123 1 temp/bld_plt2_03_30_1.mzML134 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00000205165 306 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994944 349832.0 46.6424 0.892775 7 0.000183105 205.097 1 temp/skin_02_0_FH.mzML306 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00013655151 125 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.994939 597427.0 18.8728 2.53132 14 0.000595093 235.093 1 temp/bld_plt2_08_09_1.mzML125 1 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994928 5182820.0 21.0355 1.92745 7 0.000350952 182.081 1 temp/skin_04_600_OF.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 127 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994928 9325310.0 18.4037 0.433235 7 7.62939e-05 176.103 1 temp/skin_05_720_UB.mzML127 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 118 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994925 558509.0 17.6533 0.502813 7 9.15527e-05 182.081 1 temp/bld_plt2_10_720_1.mzML118 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138966 1188 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994923 6910790.0 179.863 3.21046 6 0.000549316 171.101 1 temp/skin_11_600_OF.mzML1188 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99492 12741300.0 18.1675 0.433235 7 7.62939e-05 176.103 1 temp/skin_03_720_UB.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679518 415 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994918 773758.0 63.2136 1.33916 8 0.000274658 205.097 1 temp/skin_05_480_UB.mzML415 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003139550 98 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994918 11707400.0 14.3614 0.293293 5 4.57764e-05 156.077 1 temp/skin_09_480_UB.mzML98 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679257 155 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994916 488944.0 23.4741 1.19435 6 0.000198364 166.086 1 temp/skin_09_1440_FH.mzML155 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679266 1304 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994916 705393.0 204.566 0.595651 4 0.000152588 256.17 1 temp/bld_plt1_03_90_1.mzML1304 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679518 331 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994913 851556.0 49.8081 0.743979 8 0.000152588 205.097 1 temp/skin_03_600_UB.mzML331 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994904 8989170.0 20.9137 2.01125 7 0.000366211 182.081 1 temp/skin_10_90_UB.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994898 12749500.0 18.0551 0.173294 7 3.05176e-05 176.103 1 temp/skin_05_240_OF.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 144 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994891 7266880.0 21.1665 1.25703 7 0.000228882 182.081 1 temp/skin_09_480_FH.mzML144 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00004684181 746 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994884 1082110.0 117.483 0.419362 11 0.00012207 291.086 1 temp/skin_02_60_UB.mzML746 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00003138270 98 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994883 1340150.0 14.6022 0.0871338 8 1.52588e-05 175.119 1 temp/derm_000092433.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679003 124 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994882 18945000.0 17.9634 0.953117 7 0.000167847 176.103 1 temp/skin_03_240_UB.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 115 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99488 399859.0 17.4263 2.09506 7 0.00038147 182.081 1 temp/bld_plt1_11_90_1.mzML115 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994876 5367400.0 17.841 0.693176 7 0.00012207 176.103 1 temp/skin_11_30_FH.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003139550 96 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994875 7493130.0 14.2084 0.488822 5 7.62939e-05 156.077 1 temp/skin_03_600_FH.mzML96 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00000221742 124 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994872 17056200.0 18.1198 5.28543 7 0.000930786 176.103 1 temp/skin_03_90_UB.mzML124 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994871 7859290.0 20.7088 1.50844 7 0.000274658 182.081 1 temp/skin_05_120_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 100 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994865 4600740.0 14.6841 0.488822 5 7.62939e-05 156.077 1 temp/skin_04_600_OF.mzML100 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003138966 1144 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994862 3065900.0 178.768 2.14031 6 0.000366211 171.102 1 temp/skin_01_480_UB.mzML1144 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006678967 106 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994862 2103500.0 16.0393 3.765 5 0.000610352 162.113 1 temp/bld_plt1_01_60_1.mzML106 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037442 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678967 CCMSLIB00006679518 411 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994846 716355.0 64.7072 1.85995 8 0.00038147 205.097 1 temp/skin_04_1440_OF.mzML411 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679003 124 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994838 25695300.0 17.8966 0.606529 7 0.000106812 176.103 1 temp/skin_07_600_OF.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679186 162 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994816 489580.0 24.2609 2.29682 6 0.00038147 166.086 1 temp/skin_08_480_UB.mzML162 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00006679003 127 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994811 2492950.0 18.7377 0.0 7 0.0 176.103 1 temp/skin_02_600_OF.mzML127 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005464201 161 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994808 429734.0 23.9602 1.92933 6 0.000320435 166.086 1 temp/skin_08_90_FH.mzML161 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00006681786 1341 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994807 1318390.0 204.963 1.1913 4 0.000305176 256.17 1 temp/skin_02_720_UB.mzML1341 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00003139550 99 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994806 11979000.0 14.7699 1.85753 5 0.000289917 156.077 1 temp/skin_05_90_UB.mzML99 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994805 4596520.0 17.903 0.173294 7 3.05176e-05 176.103 1 temp/skin_05_240_FH.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00010108592 212 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9948 7499340.0 32.2602 2.11308 7 0.000350952 166.086 1 temp/bld_plt1_05_1440_1.mzML212 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003139550 95 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994786 4836980.0 14.2214 0.684352 5 0.000106812 156.077 1 temp/skin_03_120_FH.mzML95 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99478 9520900.0 17.9504 0.346588 7 6.10352e-05 176.103 1 temp/skin_05_480_OF.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 128 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994774 1810810.0 19.1464 0.519882 7 9.15527e-05 176.103 1 temp/skin_02_30_OF.mzML128 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005464134 118 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994773 1062720.0 17.5826 3.20025 6 0.000518799 162.113 1 temp/bld_plt1_11_30_1.mzML118 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00006679003 120 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994771 16663100.0 17.7174 0.0 7 0.0 176.103 1 temp/skin_04_360_UB.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 118 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99476 5509600.0 17.7772 0.259941 7 4.57764e-05 176.103 1 temp/skin_07_480_FH.mzML118 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003139550 100 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99476 12052000.0 14.9328 0.977645 5 0.000152588 156.077 1 temp/skin_05_30_UB.mzML100 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994759 9224220.0 20.5919 1.67604 7 0.000305176 182.081 1 temp/skin_04_240_FH.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 98 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994753 2927630.0 14.4281 0.87988 5 0.000137329 156.077 1 temp/skin_04_1440_OF.mzML98 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00005767848 1744 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994749 4377670.0 275.848 0.533256 13 0.000152588 286.144 1 temp/bld_plt1_01_0_1.mzML1744 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994746 8056250.0 17.963 0.086647 7 1.52588e-05 176.103 1 temp/skin_11_600_UB.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003138966 1151 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994741 5105870.0 179.185 2.76456 6 0.000473022 171.102 1 temp/skin_08_360_UB.mzML1151 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003139550 95 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994739 9289500.0 14.3112 0.293293 5 4.57764e-05 156.077 1 temp/skin_09_600_UB.mzML95 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679266 1335 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994736 1362230.0 205.317 1.78695 4 0.000457764 256.17 1 temp/skin_01_360_OF.mzML1335 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005464134 118 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994727 1221300.0 17.8248 3.85912 6 0.00062561 162.113 1 temp/bld_plt1_09_600_1.mzML118 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003138966 1159 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994713 4126800.0 179.537 2.94292 6 0.00050354 171.102 1 temp/skin_04_480_OF.mzML1159 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679850 690 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994708 683055.0 107.538 0.943564 10 0.000274658 291.086 1 temp/skin_03_720_FH.mzML690 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006678905 136 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994702 503160.0 20.2745 3.55901 6 0.000534058 150.059 1 temp/skin_03_720_FH.mzML136 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00006679850 723 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9947 1226040.0 115.849 0.838723 10 0.000244141 291.086 1 temp/skin_01_30_OF.mzML723 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003137613 122 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994696 471672.0 18.4226 1.75985 7 0.000320435 182.081 1 temp/bld_plt1_04_60_1.mzML122 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994694 8085290.0 20.5112 1.25703 7 0.000228882 182.081 1 temp/skin_04_60_UB.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99468 7877150.0 20.8263 0.75422 7 0.000137329 182.081 1 temp/skin_07_600_UB.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994679 16032500.0 20.866 1.42464 7 0.000259399 182.081 1 temp/skin_03_360_UB.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138966 1156 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994676 3436670.0 178.992 2.22949 6 0.00038147 171.102 1 temp/skin_05_60_FH.mzML1156 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679971 769 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994673 1089260.0 118.47 0.314521 10 9.15527e-05 291.086 1 temp/skin_04_360_OF.mzML769 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679003 119 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994666 8741770.0 17.5958 0.606529 7 0.000106812 176.103 1 temp/skin_04_60_OF.mzML119 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003139550 97 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994665 6346980.0 14.374 0.195529 5 3.05176e-05 156.077 1 temp/skin_03_90_OF.mzML97 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679850 731 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994664 756120.0 115.123 0.838723 10 0.000244141 291.086 1 temp/skin_10_30_UB.mzML731 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003139550 106 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994662 3305780.0 15.4132 0.195529 5 3.05176e-05 156.077 1 temp/skin_08_120_OF.mzML106 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00010108592 170 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99466 1499780.0 24.8509 2.57244 7 0.000427246 166.086 1 temp/skin_07_600_OF.mzML170 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003137613 117 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994659 353197.0 17.5364 2.34646 7 0.000427246 182.081 1 temp/bld_plt1_trep_10_120_T2.mzML117 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 96 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994657 7251610.0 14.4455 0.195529 5 3.05176e-05 156.077 1 temp/skin_05_240_FH.mzML96 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003139550 101 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994645 29157300.0 14.9351 0.391058 5 6.10352e-05 156.077 1 temp/skin_03_0_UB.mzML101 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994642 5507820.0 20.959 0.75422 7 0.000137329 182.081 1 temp/skin_09_1440_FH.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138966 1158 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994638 2777020.0 179.731 3.0321 6 0.000518799 171.101 1 temp/skin_05_60_OF.mzML1158 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679139 123 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994635 11606400.0 18.0968 0.779823 7 0.000137329 176.103 1 temp/skin_05_360_OF.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003138270 99 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994634 2078300.0 14.6219 0.609937 8 0.000106812 175.119 1 temp/derm_000092453.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679266 1303 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994634 620174.0 204.424 0.833911 4 0.000213623 256.17 1 temp/bld_plt1_04_240_1.mzML1303 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00013655151 130 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.994632 539090.0 19.1074 2.53132 13 0.000595093 235.093 1 temp/bld_plt1_05_480_1.mzML130 1 CCMSLIB00003139550 97 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994627 5759670.0 14.3131 0.488822 5 7.62939e-05 156.077 1 temp/skin_01_480_FH.mzML97 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679139 120 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994623 12680800.0 17.629 0.259941 7 4.57764e-05 176.103 1 temp/skin_07_90_UB.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003138966 1147 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994621 321814.0 178.963 2.05113 6 0.000350952 171.102 1 temp/derm_000092451.mzML1147 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679003 127 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99462 3788060.0 18.5663 0.086647 7 1.52588e-05 176.103 1 temp/skin_11_240_UB.mzML127 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679139 122 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994617 13770400.0 17.9775 0.259941 7 4.57764e-05 176.103 1 temp/skin_07_0_OF.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994613 6489550.0 14.4858 0.261401 8 4.57764e-05 175.119 1 temp/skin_03_1440_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 130 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994588 318094.0 19.5293 2.09506 7 0.00038147 182.081 1 temp/bld_plt1_09_600_1.mzML130 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994583 4802850.0 20.7496 1.17323 7 0.000213623 182.081 1 temp/skin_02_120_OF.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005716772 395 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994573 557637.0 61.1684 1.26476 8 0.000259399 205.097 1 temp/skin_01_120_FH.mzML395 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00003139550 97 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994565 8759830.0 14.4289 1.3687 5 0.000213623 156.077 1 temp/skin_05_120_UB.mzML97 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679003 118 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994565 22920800.0 17.1772 0.606529 7 0.000106812 176.103 1 temp/skin_07_30_FH.mzML118 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003138966 1160 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994564 4185250.0 178.715 2.40785 6 0.000411987 171.102 1 temp/skin_09_480_UB.mzML1160 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994563 5174460.0 21.2011 2.59787 7 0.000473022 182.081 1 temp/skin_10_240_UB.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 118 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99456 326068.0 17.6323 1.59224 7 0.000289917 182.081 1 temp/bld_plt1_08_240_1.mzML118 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994553 14942400.0 17.7888 0.086647 7 1.52588e-05 176.103 1 temp/skin_04_480_UB.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99455 5111660.0 14.8037 0.0 8 0.0 175.119 1 temp/skin_03_1440_OF.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 144 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994547 9338930.0 20.7261 0.838022 7 0.000152588 182.081 1 temp/skin_10_480_UB.mzML144 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994547 5879320.0 20.3823 1.50844 7 0.000274658 182.081 1 temp/skin_04_360_UB.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994547 6413230.0 20.6178 1.42464 7 0.000259399 182.081 1 temp/skin_05_240_UB.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005716772 368 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99454 1255600.0 55.192 1.19037 8 0.000244141 205.097 1 temp/skin_03_1440_UB.mzML368 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99454 6719330.0 20.9284 0.75422 7 0.000137329 182.081 1 temp/skin_11_30_UB.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994531 12855000.0 20.7537 1.34084 7 0.000244141 182.081 1 temp/skin_03_90_UB.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679139 119 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994531 21959800.0 17.5743 0.086647 7 1.52588e-05 176.103 1 temp/skin_07_720_OF.mzML119 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003139550 97 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994529 8818720.0 14.5569 0.0977645 5 1.52588e-05 156.077 1 temp/skin_05_600_UB.mzML97 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003135371 167 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994528 532149.0 24.5099 21.0393 7 0.00349426 166.086 1 temp/skin_08_120_OF.mzML167 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679003 128 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994523 977371.0 18.7833 0.519882 7 9.15527e-05 176.103 1 temp/skin_08_120_FH.mzML128 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 128 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994521 3863690.0 18.7807 0.086647 7 1.52588e-05 176.103 1 temp/skin_11_720_UB.mzML128 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135371 169 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994521 943454.0 25.3417 20.5799 7 0.00341797 166.086 1 temp/skin_09_0_UB.mzML169 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003136000 131 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994521 330424.0 19.3019 0.693176 6 0.00012207 176.103 1 temp/skin_08_30_UB.mzML131 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00006679003 117 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994509 24856200.0 17.0366 0.0 7 0.0 176.103 1 temp/skin_05_240_UB.mzML117 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135294 1163 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994507 2946360.0 178.709 3.29966 7 0.000564575 171.102 1 temp/skin_04_120_OF.mzML1163 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994506 4142240.0 20.5084 2.26266 7 0.000411987 182.081 1 temp/skin_11_60_OF.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 101 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994502 25546300.0 15.0525 0.87988 5 0.000137329 156.077 1 temp/skin_04_0_UB.mzML101 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00013655151 129 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.994495 570898.0 18.8441 1.94717 13 0.000457764 235.092 1 temp/bld_plt2_05_120_1.mzML129 1 CCMSLIB00003135294 1176 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994491 6614500.0 179.628 4.0131 7 0.000686646 171.102 1 temp/skin_09_90_OF_20200811221253.mzML1176 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 394 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99449 663162.0 61.3683 1.26476 8 0.000259399 205.097 1 temp/skin_01_720_OF.mzML394 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464201 165 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994486 510970.0 24.2094 1.65371 6 0.000274658 166.086 1 temp/skin_03_600_OF.mzML165 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994473 4665630.0 18.2409 0.779823 7 0.000137329 176.103 1 temp/skin_11_30_UB.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135294 1147 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994471 7574170.0 179.957 3.29966 7 0.000564575 171.102 1 temp/skin_07_120_OF.mzML1147 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 282 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994467 569819.0 43.314 2.00874 8 0.000411987 205.097 1 temp/bld_plt2_05_0_1.mzML282 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010102927 166 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994462 904676.0 24.3971 3.21555 8 0.000534058 166.087 1 temp/skin_10_120_FH.mzML166 1 L-phenylalanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 N[C@@H](Cc1ccccc1)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""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010102927 CCMSLIB00003135294 1148 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994462 4930240.0 179.354 3.5672 7 0.000610352 171.102 1 temp/skin_08_120_FH.mzML1148 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994461 5215900.0 20.9086 1.59224 7 0.000289917 182.081 1 temp/skin_02_360_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99446 7983680.0 20.7875 1.59224 7 0.000289917 182.081 1 temp/skin_10_1440_FH.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679266 1383 ccms_peak/raw_data/diphen_calcurve_250ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994457 813084.0 203.829 1.90608 4 0.000488281 256.17 1 temp/diphen_calcurve_250ngmL_2.mzML1383 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679003 119 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994449 10634500.0 17.7582 0.173294 7 3.05176e-05 176.103 1 temp/skin_03_60_OF.mzML119 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006681786 1314 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994447 1046900.0 205.263 0.476521 4 0.00012207 256.17 1 temp/bld_plt1_trep_10_120_T1.mzML1314 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00006679003 124 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994444 4975140.0 18.3501 1.03976 7 0.000183105 176.103 1 temp/skin_08_720_UB.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679139 124 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994444 11696000.0 18.0627 0.346588 7 6.10352e-05 176.103 1 temp/skin_05_0_UB.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679518 287 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99444 662648.0 44.3062 2.38073 8 0.000488281 205.097 1 temp/bld_plt2_02_360_1.mzML287 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006678577 137 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99444 849584.0 20.3584 0.822282 5 0.000167847 204.123 1 temp/bld_plt1_trep_09_120_T3.mzML137 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00006678577 138 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994438 636806.0 20.707 0.373765 5 7.62939e-05 204.123 1 temp/bld_plt2_04_90_1.mzML138 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00005464134 125 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994434 579672.0 18.6108 3.20025 6 0.000518799 162.113 1 temp/bld_plt2_03_30_1.mzML125 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00010126500 145 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994428 281585.0 21.3854 3.05058 7 0.000457764 150.058 1 temp/bld_plt2_08_0_1.mzML145 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006679139 120 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994428 16930800.0 17.4299 0.173294 7 3.05176e-05 176.103 1 temp/skin_05_0_OF.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003135294 1133 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994427 1837300.0 178.603 3.38884 7 0.000579834 171.102 1 temp/skin_04_60_OF.mzML1133 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 118 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994417 342873.0 17.9348 1.50844 7 0.000274658 182.081 1 temp/bld_plt1_09_360_1.mzML118 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994415 18043600.0 17.8427 0.086647 7 1.52588e-05 176.103 1 temp/skin_04_60_UB.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 125 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994402 6090130.0 18.3533 0.086647 7 1.52588e-05 176.103 1 temp/skin_04_60_FH.mzML125 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679257 173 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994399 4037520.0 25.7146 1.92933 6 0.000320435 166.086 1 temp/bld_plt1_02_90_1.mzML173 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003137613 114 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994397 378009.0 16.9967 2.51407 7 0.000457764 182.081 1 temp/bld_plt2_02_720_1.mzML114 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994396 5323470.0 20.9298 1.00563 7 0.000183105 182.081 1 temp/skin_08_30_FH.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 100 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994393 7638190.0 14.9472 0.586587 5 9.15527e-05 156.077 1 temp/skin_04_720_FH.mzML100 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003137613 115 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994378 407941.0 17.1867 1.67604 7 0.000305176 182.081 1 temp/bld_plt1_07_30_1.mzML115 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 96 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994371 5581600.0 14.3546 0.87988 5 0.000137329 156.077 1 temp/skin_04_360_FH.mzML96 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99437 3867160.0 18.1889 0.346588 7 6.10352e-05 176.103 1 temp/skin_04_30_FH.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135294 1167 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994358 7637080.0 179.016 3.29966 7 0.000564575 171.102 1 temp/skin_03_360_FH.mzML1167 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679139 117 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994358 8012800.0 17.0175 0.433235 7 7.62939e-05 176.103 1 temp/skin_10_1440_FH.mzML117 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00000221742 125 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994356 2282130.0 18.5921 5.28543 7 0.000930786 176.103 1 temp/skin_03_720_FH.mzML125 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00003138966 1179 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994354 5469140.0 178.594 1.96195 6 0.000335693 171.102 1 temp/skin_11_240_OF.mzML1179 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003137613 120 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994354 298492.0 18.1624 2.01125 7 0.000366211 182.081 1 temp/bld_plt2_09_30_1.mzML120 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679850 751 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994353 541345.0 114.672 0.943564 10 0.000274658 291.086 1 temp/skin_03_90_FH.mzML751 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994339 6068930.0 20.3176 0.838022 7 0.000152588 182.081 1 temp/skin_05_90_UB.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994338 6567920.0 20.6849 1.42464 7 0.000259399 182.081 1 temp/skin_10_30_FH.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99433 5588220.0 20.6805 1.34084 7 0.000244141 182.081 1 temp/skin_10_360_UB.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 137 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994329 4520740.0 20.7283 0.921824 7 0.000167847 182.081 1 temp/skin_04_30_OF.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 95 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994328 6848210.0 14.0187 0.0977645 5 1.52588e-05 156.077 1 temp/skin_03_720_FH.mzML95 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003135294 1141 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994325 8016190.0 179.437 3.47802 7 0.000595093 171.102 1 temp/skin_10_30_OF.mzML1141 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679003 118 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994321 11400800.0 17.4801 0.0 7 0.0 176.103 1 temp/skin_04_1440_UB.mzML118 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99432 3598760.0 20.9999 0.838022 7 0.000152588 182.081 1 temp/skin_04_240_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 141 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994317 347049.0 21.3978 0.87988 5 0.000137329 156.077 1 temp/bld_plt1_04_600_1.mzML141 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003138966 1168 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994316 6098780.0 178.99 3.0321 6 0.000518799 171.101 1 temp/skin_11_90_UB.mzML1168 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003137613 122 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994314 485590.0 18.5136 1.59224 7 0.000289917 182.081 1 temp/bld_plt1_07_240_1.mzML122 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 98 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994314 4593850.0 14.6062 1.27094 5 0.000198364 156.077 1 temp/skin_04_0_OF.mzML98 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003136000 127 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994301 2541220.0 18.9795 0.173294 6 3.05176e-05 176.103 1 temp/skin_02_0_FH.mzML127 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00006679139 121 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994301 7942870.0 18.123 0.086647 7 1.52588e-05 176.103 1 temp/skin_01_240_FH.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679139 123 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994298 6837160.0 18.1395 0.0 7 0.0 176.103 1 temp/skin_05_360_FH.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679257 174 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994274 489617.0 25.6422 2.0212 6 0.000335693 166.086 1 temp/skin_08_90_OF.mzML174 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679003 124 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994274 11596500.0 18.0169 0.519882 7 9.15527e-05 176.103 1 temp/skin_05_600_OF.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994272 5253210.0 20.991 0.75422 7 0.000137329 182.081 1 temp/skin_04_360_FH.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138966 1153 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994269 4443960.0 179.19 2.67538 6 0.000457764 171.102 1 temp/skin_07_90_UB.mzML1153 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679003 117 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994267 11602300.0 17.2217 0.173294 7 3.05176e-05 176.103 1 temp/skin_03_0_OF.mzML117 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00013655151 129 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.994262 536791.0 19.2 2.46641 14 0.000579834 235.093 1 temp/bld_plt2_02_360_1.mzML129 1 CCMSLIB00006679003 128 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994262 1666940.0 18.8541 0.259941 7 4.57764e-05 176.103 1 temp/skin_03_120_FH.mzML128 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679139 115 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99426 14554200.0 17.0979 0.0 7 0.0 176.103 1 temp/skin_03_90_OF.mzML115 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679003 117 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99425 26080300.0 17.0983 0.519882 7 9.15527e-05 176.103 1 temp/skin_07_480_UB.mzML117 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003138966 1152 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994239 4128800.0 180.908 2.14031 6 0.000366211 171.102 1 temp/skin_04_1440_OF.mzML1152 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994236 7366360.0 14.5971 0.348535 8 6.10352e-05 175.119 1 temp/skin_09_1440_FH.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 109 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994235 2700530.0 15.9727 0.609937 8 0.000106812 175.119 1 temp/skin_08_60_OF.mzML109 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 136 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994231 1896820.0 19.858 1.67604 7 0.000305176 182.081 1 temp/skin_04_600_UB.mzML136 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679139 117 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994229 27832800.0 17.1299 0.779823 7 0.000137329 176.103 1 temp/skin_07_120_OF.mzML117 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679850 782 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994226 1159450.0 119.232 0.209681 10 6.10352e-05 291.086 1 temp/skin_03_120_FH.mzML782 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994222 7635820.0 17.8579 0.606529 7 0.000106812 176.103 1 temp/skin_02_90_OF.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679518 291 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994213 534324.0 44.6595 1.04157 8 0.000213623 205.097 1 temp/bld_plt1_07_600_1.mzML291 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010145054 119 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994203 573528.0 17.9647 0.717671 8 0.00012207 170.093 1 temp/bld_plt2_01_480_1.mzML119 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994197 5439870.0 20.8839 1.92745 7 0.000350952 182.081 1 temp/skin_02_120_FH.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679971 783 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994196 1015630.0 122.597 0.209681 11 6.10352e-05 291.086 1 temp/skin_09_1440_OF.mzML783 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010108592 159 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994195 553575.0 23.8809 2.38869 7 0.000396729 166.086 1 temp/skin_04_720_OF.mzML159 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679139 121 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994193 2803330.0 17.8397 0.433235 7 7.62939e-05 176.103 1 temp/skin_01_360_FH.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679971 777 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994191 1084850.0 121.301 0.419362 11 0.00012207 291.086 1 temp/skin_02_720_FH.mzML777 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135294 1144 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99419 3554740.0 179.111 2.6754 7 0.000457764 171.101 1 temp/skin_07_30_UB.mzML1144 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1183 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994184 3524310.0 178.718 3.38884 7 0.000579834 171.102 1 temp/skin_11_30_OF.mzML1183 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994184 16722400.0 17.7077 0.259941 7 4.57764e-05 176.103 1 temp/skin_07_30_OF.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994173 4228220.0 20.2031 1.34084 7 0.000244141 182.081 1 temp/skin_05_240_OF.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 393 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994173 581600.0 61.304 1.93435 8 0.000396729 205.097 1 temp/skin_01_1440_UB.mzML393 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1132 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994171 2916920.0 179.251 2.6754 6 0.000457764 171.101 1 temp/skin_08_90_FH.mzML1132 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1146 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99417 5077560.0 179.299 3.74556 7 0.000640869 171.102 1 temp/skin_07_1440_OF.mzML1146 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464134 119 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994165 1371470.0 17.6803 3.67087 6 0.000595093 162.113 1 temp/bld_plt1_11_600_1.mzML119 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00003137613 119 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994164 497485.0 18.0278 2.09506 7 0.00038147 182.081 1 temp/bld_plt2_07_90_1.mzML119 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1167 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994163 5615640.0 179.433 2.40786 7 0.000411987 171.101 1 temp/skin_04_60_FH.mzML1167 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 119 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994158 452426.0 17.8028 1.75985 7 0.000320435 182.081 1 temp/bld_plt2_03_30_1.mzML119 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138966 1149 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994157 4410500.0 178.923 2.58621 6 0.000442505 171.102 1 temp/skin_10_1440_OF.mzML1149 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679518 393 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994152 588953.0 61.0808 1.93435 8 0.000396729 205.097 1 temp/skin_08_240_FH.mzML393 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1160 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99415 9703810.0 180.519 3.38884 7 0.000579834 171.102 1 temp/skin_10_30_UB.mzML1160 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679003 126 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994145 2553340.0 18.6536 0.173294 7 3.05176e-05 176.103 1 temp/skin_01_720_UB.mzML126 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679139 120 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994135 7495010.0 17.6501 0.173294 7 3.05176e-05 176.103 1 temp/skin_09_120_UB.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679003 124 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994128 3058350.0 18.2023 0.346588 7 6.10352e-05 176.103 1 temp/skin_01_1440_OF.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003139550 100 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994117 9388010.0 14.7731 0.0977645 5 1.52588e-05 156.077 1 temp/skin_03_0_OF.mzML100 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006678577 139 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994115 1071670.0 20.3211 1.19605 5 0.000244141 204.123 1 temp/bld_plt1_trep_09_120_T1.mzML139 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00006679518 377 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994111 711103.0 59.2854 1.19037 8 0.000244141 205.097 1 temp/skin_10_360_UB.mzML377 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 379 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9941 706359.0 58.9935 1.04157 8 0.000213623 205.097 1 temp/skin_10_120_UB.mzML379 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994087 10581000.0 18.0395 0.0 7 0.0 176.103 1 temp/skin_03_600_UB.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003139550 100 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994086 5810290.0 14.8771 1.662 5 0.000259399 156.077 1 temp/skin_01_90_UB.mzML100 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994083 7139160.0 20.8912 1.42464 7 0.000259399 182.081 1 temp/skin_09_600_FH.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010108592 166 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994081 637094.0 24.6198 2.84806 7 0.000473022 166.086 1 temp/skin_03_30_UB.mzML166 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679266 1315 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994077 770323.0 204.595 0.953041 4 0.000244141 256.17 1 temp/bld_plt1_01_360_1.mzML1315 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994069 6739950.0 20.4649 1.67604 7 0.000305176 182.081 1 temp/skin_04_480_UB.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 115 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994069 8038390.0 16.9102 0.0 7 0.0 176.103 1 temp/skin_07_1440_UB.mzML115 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994062 5698470.0 20.8213 1.92745 7 0.000350952 182.081 1 temp/skin_03_0_FH.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994059 2722450.0 18.396 0.346588 7 6.10352e-05 176.103 1 temp/skin_03_1440_OF.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135294 1183 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994056 7856550.0 181.827 3.21048 7 0.000549316 171.102 1 temp/skin_11_360_UB.mzML1183 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679003 117 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99405 26077200.0 17.0674 0.086647 7 1.52588e-05 176.103 1 temp/skin_07_600_UB.mzML117 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135294 1153 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994048 3830870.0 178.81 2.76458 7 0.000473022 171.101 1 temp/skin_09_30_OF.mzML1153 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00000842046 1513 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994048 324529.0 237.811 0.794158 6 0.000152588 192.138 1 temp/bld_plt2_08_09_1.mzML1513 1 MassbankEU:SM879706 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842046 CCMSLIB00006679139 120 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994044 15220500.0 17.5757 0.779823 7 0.000137329 176.103 1 temp/skin_07_720_UB.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679139 125 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994041 6881820.0 18.42 0.259941 7 4.57764e-05 176.103 1 temp/skin_05_120_FH.mzML125 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003136528 2437 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994041 219363.0 389.958 2.72047 12 0.000732422 269.227 1 temp/bld_plt2_10_30_1.mzML2437 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00003139550 126 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994034 198502.0 18.7388 0.586587 5 9.15527e-05 156.077 1 temp/bld_plt2_08_360_1.mzML126 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679003 125 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994032 5504590.0 18.368 0.433235 7 7.62939e-05 176.103 1 temp/skin_05_30_FH.mzML125 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003139550 95 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994029 7137540.0 14.2527 0.586587 5 9.15527e-05 156.077 1 temp/skin_09_720_UB.mzML95 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994028 6815250.0 20.7989 0.838022 7 0.000152588 182.081 1 temp/skin_09_240_OF.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679257 162 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994028 523984.0 24.0985 1.65371 6 0.000274658 166.086 1 temp/skin_04_0_OF.mzML162 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006681786 1330 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994026 799558.0 205.083 1.66782 4 0.000427246 256.17 1 temp/skin_04_720_FH.mzML1330 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994025 6122480.0 20.7344 2.09506 7 0.00038147 182.081 1 temp/skin_09_480_OF.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003134625 653 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994024 238060.0 103.55 0.0 8 0.0 291.086 1 temp/skin_02_60_OF.mzML653 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00003135294 1142 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99402 3388140.0 179.559 2.58622 7 0.000442505 171.101 1 temp/skin_01_90_UB.mzML1142 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994016 4923830.0 20.634 1.92745 7 0.000350952 182.081 1 temp/skin_11_0_FH.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1179 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994015 4772190.0 179.252 2.85376 7 0.000488281 171.101 1 temp/skin_09_0_FH.mzML1179 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1159 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994013 2007490.0 178.753 2.6754 6 0.000457764 171.101 1 temp/skin_02_360_FH.mzML1159 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679518 407 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994011 355664.0 63.7918 0.520785 7 0.000106812 205.097 1 temp/skin_04_480_OF.mzML407 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 122 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994009 347868.0 18.1901 2.01125 7 0.000366211 182.081 1 temp/bld_plt1_trep_10_120_T3.mzML122 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994008 6263390.0 20.4088 1.34084 7 0.000244141 182.081 1 temp/skin_11_0_OF.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138966 1153 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.994006 3700980.0 179.373 1.96195 6 0.000335693 171.102 1 temp/skin_05_480_OF.mzML1153 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993996 5565490.0 20.9258 0.921824 7 0.000167847 182.081 1 temp/skin_09_90_FH.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679242 163 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993992 557241.0 24.3432 2.11308 6 0.000350952 166.086 1 temp/skin_09_240_UB.mzML163 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037052 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679242 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993984 3183140.0 14.1223 0.697071 8 0.00012207 175.119 1 temp/skin_10_240_FH.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010126500 144 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993977 321641.0 21.4891 2.33878 7 0.000350952 150.058 1 temp/bld_plt2_03_60_1.mzML144 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993973 7277090.0 14.685 0.0871338 8 1.52588e-05 175.119 1 temp/skin_07_0_UB.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679518 348 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993973 539611.0 52.5666 0.743979 8 0.000152588 205.097 1 temp/skin_11_600_FH.mzML348 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993969 3599670.0 20.2561 1.59224 7 0.000289917 182.081 1 temp/skin_05_90_OF.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993965 4043950.0 20.5864 1.50844 7 0.000274658 182.081 1 temp/skin_07_0_OF.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006678905 144 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993964 327896.0 21.2221 2.33878 6 0.000350952 150.058 1 temp/skin_03_1440_FH.mzML144 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00006679257 169 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993964 498374.0 25.0416 2.66431 6 0.000442505 166.086 1 temp/skin_08_60_OF.mzML169 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003139550 98 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993956 14613600.0 14.551 1.27094 5 0.000198364 156.077 1 temp/skin_03_1440_UB.mzML98 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679139 129 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99395 2657650.0 19.069 0.346588 7 6.10352e-05 176.103 1 temp/skin_02_360_OF.mzML129 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993949 4918470.0 20.4086 0.921824 7 0.000167847 182.081 1 temp/skin_04_120_FH.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 119 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993948 9912700.0 17.5303 0.0 7 0.0 176.103 1 temp/skin_04_480_OF.mzML119 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135294 1146 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993945 3192120.0 178.476 3.5672 7 0.000610352 171.102 1 temp/skin_07_30_FH.mzML1146 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679971 757 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993936 1153010.0 119.961 0.209681 11 6.10352e-05 291.086 1 temp/skin_01_1440_OF.mzML757 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993933 3080680.0 20.6273 0.921824 7 0.000167847 182.081 1 temp/skin_04_0_OF.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679850 770 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993933 2201010.0 117.443 1.36293 11 0.000396729 291.086 1 temp/skin_07_360_UB.mzML770 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679003 124 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993931 3567900.0 18.2636 1.12641 7 0.000198364 176.103 1 temp/skin_07_90_FH.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993922 8410700.0 14.8841 1.30701 8 0.000228882 175.119 1 temp/skin_11_1440_FH.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993917 4918870.0 20.9447 1.67604 7 0.000305176 182.081 1 temp/skin_01_480_UB.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 94 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993916 6030800.0 14.0205 0.684352 5 0.000106812 156.077 1 temp/skin_09_30_UB.mzML94 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003138966 1145 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993914 5625550.0 179.612 2.31867 6 0.000396729 171.102 1 temp/skin_07_90_FH.mzML1145 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679257 163 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993914 525360.0 24.2963 1.37809 6 0.000228882 166.086 1 temp/skin_04_240_OF.mzML163 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003137613 118 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993909 404678.0 17.4539 1.92745 7 0.000350952 182.081 1 temp/bld_plt2_trep_07_120_T2.mzML118 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679266 1355 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993893 1069700.0 205.214 1.66782 4 0.000427246 256.17 1 temp/skin_09_600_FH.mzML1355 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00013655151 122 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.993887 501342.0 18.5713 1.68755 13 0.000396729 235.092 1 temp/bld_plt1_03_480_1.mzML122 1 CCMSLIB00006679971 773 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993884 1599800.0 118.591 1.0484 10 0.000305176 291.086 1 temp/skin_04_600_FH.mzML773 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003137613 127 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993883 407992.0 18.6032 1.17323 7 0.000213623 182.081 1 temp/bld_plt1_03_360_1.mzML127 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00004684181 718 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993881 727409.0 114.973 1.46777 11 0.000427246 291.086 1 temp/skin_05_720_FH.mzML718 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00006679257 161 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993879 619275.0 24.0573 2.38869 6 0.000396729 166.086 1 temp/skin_11_1440_UB.mzML161 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679971 718 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993877 783253.0 109.892 1.67745 11 0.000488281 291.086 1 temp/skin_05_0_FH.mzML718 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003139550 99 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993872 8415480.0 14.7056 1.27094 5 0.000198364 156.077 1 temp/skin_05_240_UB.mzML99 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679139 126 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993871 1349860.0 18.5546 0.693176 7 0.00012207 176.103 1 temp/skin_08_240_OF.mzML126 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003138270 102 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993871 10922300.0 15.1023 0.522803 8 9.15527e-05 175.119 1 temp/skin_11_360_FH.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679266 1313 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993867 1682880.0 204.542 0.357391 4 9.15527e-05 256.17 1 temp/bld_plt2_trep_07_120_T2.mzML1313 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00000221742 121 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993867 20500300.0 17.7531 6.32519 7 0.00111389 176.103 1 temp/skin_09_30_OF.mzML121 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00006679518 339 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993863 692673.0 52.429 1.63675 8 0.000335693 205.097 1 temp/skin_05_240_FH.mzML339 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99386 6316200.0 21.1984 1.75985 7 0.000320435 182.081 1 temp/skin_04_600_FH.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 99 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99386 5933790.0 14.948 0.391058 5 6.10352e-05 156.077 1 temp/skin_01_240_FH.mzML99 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003139550 93 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993857 9612510.0 13.9399 0.782116 5 0.00012207 156.077 1 temp/skin_08_720_FH.mzML93 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993856 6494470.0 14.4387 0.261401 8 4.57764e-05 175.119 1 temp/skin_08_1440_UB.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1169 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99385 8237810.0 179.215 3.21048 6 0.000549316 171.102 1 temp/skin_11_600_FH.mzML1169 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679971 746 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993849 1016360.0 120.247 0.10484 10 3.05176e-05 291.086 1 temp/skin_01_240_FH.mzML746 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003138270 102 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993847 1362420.0 15.2449 1.30701 8 0.000228882 175.119 1 temp/bld_plt2_09_0_1.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993847 7596790.0 14.1654 0.784204 8 0.000137329 175.119 1 temp/skin_07_240_FH.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1160 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993846 6125960.0 179.324 3.65638 7 0.00062561 171.102 1 temp/skin_04_60_UB.mzML1160 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 115 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993837 506424.0 17.1587 1.50844 7 0.000274658 182.081 1 temp/bld_plt1_trep_07_120_T3.mzML115 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1174 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993834 4246230.0 178.691 3.5672 7 0.000610352 171.102 1 temp/skin_03_0_UB.mzML1174 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1154 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993828 4551960.0 178.912 2.85376 7 0.000488281 171.101 1 temp/skin_04_240_FH.mzML1154 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1162 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993824 5825010.0 178.885 3.74556 7 0.000640869 171.102 1 temp/skin_10_720_UB.mzML1162 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005767848 1773 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993822 8118900.0 276.065 0.746558 12 0.000213623 286.144 1 temp/bld_plt2_04_90_1.mzML1773 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679266 1345 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993815 520738.0 204.671 0.595651 4 0.000152588 256.17 1 temp/skin_11_480_FH.mzML1345 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679971 784 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993815 688827.0 120.616 1.15324 10 0.000335693 291.086 1 temp/skin_05_360_OF.mzML784 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993814 6012360.0 14.5351 0.0871338 8 1.52588e-05 175.119 1 temp/skin_11_720_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679003 118 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993814 14522400.0 17.3503 0.606529 7 0.000106812 176.103 1 temp/skin_02_90_UB.mzML118 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006678967 120 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993813 1150680.0 17.7807 3.10612 5 0.00050354 162.113 1 temp/bld_plt2_trep_10_120_T3.mzML120 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037442 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678967 CCMSLIB00006679257 168 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993792 12425400.0 25.1453 2.0212 6 0.000335693 166.086 1 temp/bld_plt1_02_600_1.mzML168 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99379 4969610.0 20.0937 1.17323 7 0.000213623 182.081 1 temp/skin_05_0_OF.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679971 722 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993785 711944.0 115.624 1.0484 11 0.000305176 291.086 1 temp/skin_10_60_UB.mzML722 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135294 1150 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993781 3110890.0 179.432 2.85376 6 0.000488281 171.101 1 temp/skin_02_600_OF.mzML1150 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137498 102 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993776 646614.0 15.0593 0.261401 8 4.57764e-05 175.119 1 temp/derm_000092451.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00003139550 100 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993772 20596700.0 14.6722 1.07541 5 0.000167847 156.077 1 temp/skin_03_600_UB.mzML100 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679003 117 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993767 34579000.0 17.0703 0.86647 7 0.000152588 176.103 1 temp/skin_07_360_UB.mzML117 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003139550 98 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99376 16113000.0 14.5475 0.586587 5 9.15527e-05 156.077 1 temp/skin_04_90_UB.mzML98 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003137613 122 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993744 393546.0 18.3661 2.26266 7 0.000411987 182.081 1 temp/bld_plt2_07_480_1.mzML122 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993741 1942310.0 18.2178 0.346588 7 6.10352e-05 176.103 1 temp/skin_01_0_UB.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993734 468602.0 17.4687 1.42464 7 0.000259399 182.081 1 temp/bld_plt1_08_30_1.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993733 7824200.0 20.7346 1.75985 7 0.000320435 182.081 1 temp/skin_04_480_FH.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1175 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99373 5944310.0 179.23 2.94294 6 0.00050354 171.102 1 temp/skin_11_0_UB.mzML1175 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679850 744 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99373 760666.0 117.93 0.10484 10 3.05176e-05 291.086 1 temp/skin_02_360_UB.mzML744 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003135294 1147 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993716 4473540.0 179.629 2.76458 7 0.000473022 171.101 1 temp/skin_08_30_FH.mzML1147 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679139 120 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993715 14027000.0 17.4935 0.606529 7 0.000106812 176.103 1 temp/skin_09_360_UB.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003139550 124 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99371 388567.0 18.479 0.684352 5 0.000106812 156.077 1 temp/bld_plt2_04_720_1.mzML124 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00000221742 114 ccms_peak/raw_data/skin_09_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993709 27180700.0 16.7899 5.28543 7 0.000930786 176.103 1 temp/skin_09_90_OF.mzML114 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00005464201 161 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993708 429386.0 24.3407 2.38869 6 0.000396729 166.086 1 temp/skin_08_0_OF.mzML161 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00003139550 99 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993697 9111110.0 14.609 0.391058 5 6.10352e-05 156.077 1 temp/skin_05_0_UB.mzML99 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993685 4616430.0 21.0685 0.921824 7 0.000167847 182.081 1 temp/skin_08_0_FH.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 93 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993684 2475740.0 13.9919 1.17317 5 0.000183105 156.077 1 temp/skin_08_90_FH.mzML93 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003135294 1156 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99368 3506030.0 179.398 2.58622 6 0.000442505 171.101 1 temp/skin_10_1440_UB.mzML1156 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679971 719 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993675 328116.0 113.302 1.46777 9 0.000427246 291.086 1 temp/skin_07_30_FH.mzML719 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993668 10932800.0 17.691 0.86647 7 0.000152588 176.103 1 temp/skin_02_240_OF.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135294 1157 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993637 3744370.0 179.933 2.05114 6 0.000350952 171.101 1 temp/skin_01_1440_OF.mzML1157 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464314 147 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993633 1258480.0 21.763 0.45531 7 0.00012207 268.104 1 temp/skin_10_60_FH.mzML147 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00000221742 111 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993627 9801230.0 16.3501 5.71867 7 0.00100708 176.103 1 temp/skin_10_60_FH.mzML111 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00003137613 119 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993627 437335.0 17.4133 2.26266 7 0.000411987 182.081 1 temp/bld_plt2_03_120_1.mzML119 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010108592 163 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99362 829374.0 24.1301 2.0212 7 0.000335693 166.086 1 temp/skin_04_360_FH.mzML163 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135294 1169 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99362 2781090.0 179.209 3.1213 6 0.000534058 171.102 1 temp/skin_07_0_UB.mzML1169 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 145 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993618 4339300.0 21.3151 2.09506 7 0.00038147 182.081 1 temp/skin_08_60_FH.mzML145 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 391 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993618 534557.0 61.1225 0.446387 7 9.15527e-05 205.097 1 temp/skin_01_240_UB.mzML391 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1171 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993617 5236970.0 180.157 3.29966 7 0.000564575 171.102 1 temp/skin_05_360_FH.mzML1171 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679003 125 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993615 1850150.0 18.6358 0.779823 7 0.000137329 176.103 1 temp/skin_02_0_OF.mzML125 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006678577 136 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993611 1004470.0 20.2825 0.971788 5 0.000198364 204.123 1 temp/bld_plt1_trep_09_120_T2.mzML136 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00000221742 121 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993609 14377600.0 17.6827 5.0255 7 0.00088501 176.103 1 temp/skin_03_480_OF.mzML121 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00003135294 1166 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993605 4429070.0 180.401 2.85376 7 0.000488281 171.101 1 temp/skin_01_240_OF.mzML1166 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679072 121 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993602 788473.0 17.9788 3.67087 5 0.000595093 162.113 1 temp/bld_plt1_07_600_1.mzML121 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037054 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679072 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993588 9936400.0 14.488 0.784204 8 0.000137329 175.119 1 temp/skin_09_600_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679850 754 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993584 1190110.0 119.367 0.0 10 0.0 291.086 1 temp/skin_02_600_FH.mzML754 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003135294 1147 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993583 2960560.0 179.273 3.21048 6 0.000549316 171.102 1 temp/skin_02_720_OF.mzML1147 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679003 108 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993579 4796640.0 16.0477 0.0 7 0.0 176.103 1 temp/skin_08_0_OF.mzML108 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003139550 97 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99357 5681280.0 14.3825 0.586587 5 9.15527e-05 156.077 1 temp/skin_01_600_FH.mzML97 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00004684181 765 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993561 686629.0 117.943 0.419362 11 0.00012207 291.086 1 temp/skin_04_120_OF.mzML765 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00006679257 163 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99356 589575.0 24.5632 2.57244 6 0.000427246 166.086 1 temp/skin_05_1440_FH.mzML163 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003138966 1174 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993549 4690760.0 178.736 1.96195 6 0.000335693 171.102 1 temp/skin_11_120_FH.mzML1174 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679266 1304 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993548 806315.0 204.934 0.595651 4 0.000152588 256.17 1 temp/bld_plt1_01_120_1.mzML1304 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993547 6221480.0 20.7323 0.921824 7 0.000167847 182.081 1 temp/skin_03_30_FH.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006678905 142 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99354 207901.0 20.9336 3.45732 6 0.000518799 150.059 1 temp/skin_08_60_FH.mzML142 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00006679003 125 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993537 2434970.0 18.4291 0.519882 7 9.15527e-05 176.103 1 temp/skin_11_480_UB.mzML125 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679850 777 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993537 544128.0 121.83 0.314521 10 9.15527e-05 291.086 1 temp/skin_04_240_OF.mzML777 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003139550 102 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993519 515989.0 15.32 1.3687 5 0.000213623 156.077 1 temp/derm_000092423.mzML102 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003135294 1168 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993519 3894060.0 179.063 2.76458 7 0.000473022 171.101 1 temp/skin_09_90_FH.mzML1168 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1130 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993517 2741700.0 178.896 3.21048 6 0.000549316 171.102 1 temp/skin_01_1440_FH.mzML1130 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1148 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993516 3283040.0 178.31 3.38884 6 0.000579834 171.102 1 temp/skin_10_600_FH.mzML1148 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679850 747 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993509 690508.0 117.804 0.838723 10 0.000244141 291.086 1 temp/skin_05_480_OF.mzML747 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679139 120 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993505 31203800.0 17.6563 0.346588 7 6.10352e-05 176.103 1 temp/skin_04_0_UB.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679518 353 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993501 349038.0 53.2866 0.743979 7 0.000152588 205.097 1 temp/skin_07_360_OF.mzML353 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679971 776 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993501 673644.0 121.87 0.10484 11 3.05176e-05 291.086 1 temp/skin_05_60_OF.mzML776 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135294 1153 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993495 3862120.0 179.365 3.74556 6 0.000640869 171.102 1 temp/skin_02_90_OF.mzML1153 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1164 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993489 4076780.0 178.853 3.1213 7 0.000534058 171.102 1 temp/skin_03_720_UB.mzML1164 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993484 6658460.0 20.5962 1.84365 7 0.000335693 182.081 1 temp/skin_10_0_FH.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 137 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993481 6970770.0 20.2987 1.92745 7 0.000350952 182.081 1 temp/skin_05_240_FH.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1177 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993473 4009090.0 179.53 3.47802 6 0.000595093 171.102 1 temp/skin_05_600_UB.mzML1177 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 133 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993462 1628420.0 20.0229 0.251407 7 4.57764e-05 182.081 1 temp/skin_02_360_FH.mzML133 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003138270 102 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993457 9941660.0 15.1289 1.82981 8 0.000320435 175.119 1 temp/skin_07_90_FH.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993451 7724500.0 20.5836 0.586615 7 0.000106812 182.081 1 temp/skin_03_600_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 99 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993448 8100370.0 14.98 1.3687 5 0.000213623 156.077 1 temp/skin_03_60_OF.mzML99 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003135294 1187 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993446 8332380.0 179.107 3.92392 7 0.000671387 171.102 1 temp/skin_11_240_FH.mzML1187 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1150 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993443 2523350.0 179.164 3.38884 6 0.000579834 171.102 1 temp/skin_01_480_FH.mzML1150 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 137 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993442 6138280.0 20.3662 1.08943 7 0.000198364 182.081 1 temp/skin_08_720_FH.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679266 1321 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993431 666019.0 205.123 0.476521 4 0.00012207 256.17 1 temp/bld_plt1_trep_09_120_T1.mzML1321 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679971 732 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99343 636086.0 117.194 0.838723 11 0.000244141 291.086 1 temp/skin_04_60_OF.mzML732 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679266 1383 ccms_peak/raw_data/diphen_calcurve_250ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993429 666367.0 203.69 1.90608 4 0.000488281 256.17 1 temp/diphen_calcurve_250ngmL_3.mzML1383 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003135294 1149 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993429 2997240.0 178.763 3.29966 6 0.000564575 171.102 1 temp/skin_01_120_FH.mzML1149 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 113 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99342 484722.0 17.2358 1.67604 7 0.000305176 182.081 1 temp/bld_plt2_04_90_1.mzML113 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 93 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993416 2911640.0 13.8774 0.684352 5 0.000106812 156.077 1 temp/skin_10_60_UB.mzML93 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003135294 1150 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993416 4266660.0 179.576 3.92392 6 0.000671387 171.102 1 temp/skin_08_120_OF.mzML1150 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1133 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993416 1838660.0 178.785 3.38884 6 0.000579834 171.102 1 temp/skin_02_30_OF.mzML1133 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679139 121 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993415 17122700.0 17.6542 0.259941 7 4.57764e-05 176.103 1 temp/skin_05_90_OF.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00000222069 691 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993414 529261.0 106.963 1.88712 9 0.000549316 291.086 1 temp/skin_03_720_UB.mzML691 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00006678967 119 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993404 1230780.0 17.9872 3.3885 5 0.000549316 162.113 1 temp/bld_plt2_08_09_1.mzML119 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037442 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678967 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993402 4165370.0 21.0221 0.838022 7 0.000152588 182.081 1 temp/skin_01_240_FH.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006678967 118 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993393 895897.0 17.7532 3.29437 5 0.000534058 162.113 1 temp/bld_plt2_07_720_1.mzML118 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037442 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678967 CCMSLIB00003139550 99 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993381 8331040.0 14.6396 0.977645 5 0.000152588 156.077 1 temp/skin_05_60_UB.mzML99 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003135294 1184 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993378 9644440.0 179.725 3.03212 6 0.000518799 171.102 1 temp/skin_11_0_OF.mzML1184 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1138 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993366 2659630.0 179.003 2.58622 6 0.000442505 171.101 1 temp/skin_08_240_OF.mzML1138 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679072 120 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993361 958901.0 17.9635 3.85912 5 0.00062561 162.113 1 temp/bld_plt2_08_0_1.mzML120 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037054 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679072 CCMSLIB00003137613 135 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993356 2052850.0 19.9723 0.921824 7 0.000167847 182.081 1 temp/skin_07_60_FH.mzML135 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 98 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993348 5472100.0 14.6239 1.17317 5 0.000183105 156.077 1 temp/skin_02_0_OF.mzML98 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00010126500 143 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993347 256751.0 21.235 2.23709 7 0.000335693 150.058 1 temp/bld_plt1_10_0_1.mzML143 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135294 1179 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993346 3253440.0 178.912 2.49704 6 0.000427246 171.101 1 temp/skin_11_120_UB.mzML1179 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679850 714 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993345 448488.0 113.155 0.838723 10 0.000244141 291.086 1 temp/skin_02_720_OF.mzML714 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993329 7131070.0 20.7112 0.586615 7 0.000106812 182.081 1 temp/skin_11_0_UB.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 117 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993317 459186.0 17.6266 2.26266 7 0.000411987 182.081 1 temp/bld_plt2_04_360_1.mzML117 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679850 767 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993313 814764.0 118.743 0.10484 10 3.05176e-05 291.086 1 temp/skin_11_360_FH.mzML767 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003137613 136 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993303 5210150.0 20.4745 1.50844 7 0.000274658 182.081 1 temp/skin_07_480_FH.mzML136 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993291 5492090.0 20.7294 1.25703 7 0.000228882 182.081 1 temp/skin_10_720_FH.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993286 22552900.0 20.5278 1.84365 7 0.000335693 182.081 1 temp/skin_07_360_UB.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993282 4012580.0 20.4127 1.50844 7 0.000274658 182.081 1 temp/skin_05_720_OF.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 113 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993278 335051.0 17.1031 2.17886 7 0.000396729 182.081 1 temp/bld_plt2_trep_10_120_T2.mzML113 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005464314 148 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993265 1241550.0 21.8567 0.341482 7 9.15527e-05 268.104 1 temp/skin_10_60_UB.mzML148 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00003137613 144 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993264 4375370.0 21.2275 1.67604 7 0.000305176 182.081 1 temp/skin_01_360_UB.mzML144 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1141 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993255 2951770.0 179.072 2.85376 6 0.000488281 171.101 1 temp/skin_10_360_UB.mzML1141 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1154 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993253 4527430.0 179.46 3.03212 7 0.000518799 171.102 1 temp/skin_10_120_OF.mzML1154 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1165 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993252 9881480.0 179.507 3.29966 7 0.000564575 171.102 1 temp/skin_10_480_OF.mzML1165 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679139 121 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993249 17070700.0 17.6807 0.953117 7 0.000167847 176.103 1 temp/skin_03_60_UB.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679850 770 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99324 2738870.0 119.365 0.943564 10 0.000274658 291.086 1 temp/skin_10_480_OF.mzML770 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993236 3911570.0 14.4042 1.39414 8 0.000244141 175.119 1 temp/skin_05_1440_OF.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010108592 207 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993234 5533150.0 31.8199 2.29682 7 0.00038147 166.086 1 temp/bld_plt1_10_360_1.mzML207 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005767848 1766 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993233 5004260.0 275.634 0.533256 12 0.000152588 286.144 1 temp/bld_plt2_04_120_1.mzML1766 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00003137613 136 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99323 3409620.0 20.1874 1.50844 7 0.000274658 182.081 1 temp/skin_11_30_OF.mzML136 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1137 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993224 2697590.0 178.646 3.21048 6 0.000549316 171.102 1 temp/skin_07_1440_FH.mzML1137 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679266 1330 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993214 959994.0 205.536 2.50173 4 0.000640869 256.169 1 temp/skin_08_720_FH.mzML1330 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679266 1318 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993194 701913.0 204.476 0.476521 4 0.00012207 256.17 1 temp/bld_plt2_10_90_1.mzML1318 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003135294 1133 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993194 4123100.0 179.075 2.58622 7 0.000442505 171.101 1 temp/skin_08_0_OF.mzML1133 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1168 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993191 3913140.0 179.492 2.40786 6 0.000411987 171.101 1 temp/skin_05_1440_UB.mzML1168 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006678967 117 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993188 1250580.0 17.9505 2.91787 5 0.000473022 162.112 1 temp/bld_plt1_01_120_1.mzML117 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037442 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678967 CCMSLIB00003138270 99 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99318 1190980.0 14.5416 0.784204 8 0.000137329 175.119 1 temp/derm_000092448.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00000842046 1528 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993179 286867.0 237.495 1.42948 6 0.000274658 192.138 1 temp/bld_plt1_01_720_1.mzML1528 1 MassbankEU:SM879706 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842046 CCMSLIB00006679003 130 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993178 760574.0 18.9008 0.346588 7 6.10352e-05 176.103 1 temp/skin_08_60_UB.mzML130 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135294 1171 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993169 3869570.0 178.512 3.5672 6 0.000610352 171.102 1 temp/skin_11_720_FH.mzML1171 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00000221742 106 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993162 7131840.0 15.6996 5.28543 7 0.000930786 176.103 1 temp/skin_10_0_UB.mzML106 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00003135294 1160 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993159 5580650.0 179.813 2.76458 7 0.000473022 171.101 1 temp/skin_04_120_FH.mzML1160 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679971 744 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993159 505186.0 117.951 1.0484 10 0.000305176 291.086 1 temp/skin_08_60_UB.mzML744 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006681997 140 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993144 596047.0 20.7945 0.897035 4 0.000183105 204.123 1 temp/bld_plt2_03_1440_1.mzML140 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032788 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681997 CCMSLIB00003134732 2354 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993143 1639220.0 364.765 2.43906 10 0.000732422 300.29 1 temp/skin_10_120_OF.mzML2354 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 1.0 544310 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) 3.0 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 CCMSLIB00003135294 1180 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993138 13967800.0 179.667 3.83474 7 0.000656128 171.102 1 temp/skin_07_360_UB.mzML1180 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679971 727 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993138 521265.0 114.769 1.25809 11 0.000366211 291.086 1 temp/skin_02_360_OF.mzML727 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993137 8794330.0 20.8327 1.75985 7 0.000320435 182.081 1 temp/skin_03_720_UB.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679850 750 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993133 454030.0 117.359 0.10484 10 3.05176e-05 291.086 1 temp/skin_10_720_OF.mzML750 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003135294 1159 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993131 2879990.0 179.341 3.47802 6 0.000595093 171.102 1 temp/skin_10_360_OF.mzML1159 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679971 792 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993128 501461.0 120.544 0.0 10 0.0 291.086 1 temp/skin_11_120_OF.mzML792 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135294 1168 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993124 7944520.0 179.93 4.0131 7 0.000686646 171.102 1 temp/skin_08_720_UB.mzML1168 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993122 5492940.0 20.7985 0.335209 7 6.10352e-05 182.081 1 temp/skin_02_480_OF.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 415 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993114 460285.0 63.02 1.19037 8 0.000244141 205.097 1 temp/skin_11_600_UB.mzML415 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013655151 131 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.993114 420115.0 19.963 2.40151 12 0.000564575 235.093 1 temp/bld_plt2_trep_09_120_T2.mzML131 1 CCMSLIB00003135294 1168 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993114 5093000.0 178.938 3.29966 7 0.000564575 171.102 1 temp/skin_04_360_OF.mzML1168 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1140 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993107 5730070.0 178.857 3.5672 6 0.000610352 171.102 1 temp/skin_08_120_UB.mzML1140 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1142 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99309 3182680.0 179.0 2.94294 7 0.00050354 171.102 1 temp/skin_04_30_OF.mzML1142 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993089 9166200.0 14.1958 0.261401 8 4.57764e-05 175.119 1 temp/skin_11_90_FH.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010108592 171 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993086 7590450.0 25.2654 2.48057 7 0.000411987 166.086 1 temp/bld_plt2_03_240_1.mzML171 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006681997 140 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993081 454898.0 21.141 0.897035 4 0.000183105 204.123 1 temp/bld_plt1_01_60_1.mzML140 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032788 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681997 CCMSLIB00003135294 1153 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993076 5037350.0 179.261 2.31868 7 0.000396729 171.101 1 temp/skin_09_240_OF.mzML1153 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679003 126 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99305 1922750.0 18.5512 0.606529 7 0.000106812 176.103 1 temp/skin_04_120_FH.mzML126 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679518 398 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993047 666674.0 61.1797 1.26476 7 0.000259399 205.097 1 temp/skin_10_120_FH.mzML398 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005767848 1743 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993035 3002030.0 276.422 0.106651 12 3.05176e-05 286.144 1 temp/bld_plt2_09_480_1.mzML1743 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993035 3818990.0 18.0216 0.173294 7 3.05176e-05 176.103 1 temp/skin_04_720_OF.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135294 1166 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99302 6082150.0 179.353 2.49704 7 0.000427246 171.101 1 temp/skin_11_360_FH.mzML1166 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993011 9759260.0 14.4685 1.65554 8 0.000289917 175.119 1 temp/skin_09_120_UB.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1131 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.993003 3316160.0 179.044 3.74556 7 0.000640869 171.102 1 temp/skin_10_0_FH.mzML1131 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679850 807 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992995 623274.0 126.48 1.25809 10 0.000366211 291.086 1 temp/skin_07_600_OF.mzML807 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003135294 1149 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992993 3676580.0 179.279 2.40786 6 0.000411987 171.101 1 temp/skin_03_0_OF.mzML1149 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 117 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992979 444558.0 17.5379 1.42464 7 0.000259399 182.081 1 temp/bld_plt2_05_360_1.mzML117 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135371 163 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992967 655613.0 24.019 20.6718 7 0.00343323 166.086 1 temp/skin_11_720_FH.mzML163 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00003139550 100 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992964 2016070.0 14.7778 0.293293 5 4.57764e-05 156.077 1 temp/derm_000092442.mzML100 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003135294 1157 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992961 4400980.0 179.136 2.58622 6 0.000442505 171.101 1 temp/skin_05_30_FH.mzML1157 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992952 2906110.0 20.2167 1.59224 7 0.000289917 182.081 1 temp/skin_05_30_OF.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1146 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992951 2739710.0 178.357 3.38884 6 0.000579834 171.102 1 temp/skin_08_480_FH.mzML1146 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1144 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992947 2083600.0 178.524 3.38884 6 0.000579834 171.102 1 temp/skin_02_120_OF.mzML1144 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005464314 152 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992946 789695.0 22.0551 0.45531 7 0.00012207 268.104 1 temp/skin_09_600_OF.mzML152 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00003135294 1164 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992944 2064690.0 179.143 3.65638 6 0.00062561 171.102 1 temp/skin_05_720_OF.mzML1164 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1142 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992932 5995350.0 179.761 3.29966 6 0.000564575 171.102 1 temp/skin_07_120_FH.mzML1142 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679971 762 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992926 610360.0 120.04 0.629043 11 0.000183105 291.086 1 temp/skin_08_360_UB.mzML762 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135294 1150 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992924 2709530.0 179.668 3.03212 6 0.000518799 171.102 1 temp/skin_01_720_UB.mzML1150 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1139 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992916 3929860.0 179.094 3.74556 7 0.000640869 171.102 1 temp/skin_10_90_UB.mzML1139 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005767848 1758 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99291 6225660.0 276.257 0.106651 12 3.05176e-05 286.144 1 temp/bld_plt2_01_240_1.mzML1758 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992906 5485090.0 20.8625 1.67604 7 0.000305176 182.081 1 temp/skin_08_1440_FH.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1170 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992896 3759430.0 179.363 3.83474 6 0.000656128 171.102 1 temp/skin_05_360_OF.mzML1170 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99289 5744670.0 21.0899 2.17886 7 0.000396729 182.081 1 temp/skin_03_90_FH.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003136000 131 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992889 522295.0 19.4288 0.519882 6 9.15527e-05 176.103 1 temp/skin_07_240_FH.mzML131 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00003137613 114 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992884 469645.0 17.2772 2.17886 7 0.000396729 182.081 1 temp/bld_plt2_04_0_1.mzML114 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1157 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992879 4587870.0 178.635 3.83474 7 0.000656128 171.102 1 temp/skin_09_120_FH.mzML1157 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679266 1310 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992874 1112120.0 204.792 0.714781 4 0.000183105 256.17 1 temp/bld_plt1_trep_07_120_T3.mzML1310 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003137613 118 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992872 446422.0 17.3362 2.76547 7 0.00050354 182.081 1 temp/bld_plt2_02_30_1.mzML118 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 124 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99287 346795.0 18.2973 1.50844 7 0.000274658 182.081 1 temp/bld_plt2_01_30_1.mzML124 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006681786 1301 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992867 1130510.0 204.784 0.476521 4 0.00012207 256.17 1 temp/bld_plt2_07_240_1.mzML1301 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00006679266 1325 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992867 713800.0 204.892 1.42956 4 0.000366211 256.17 1 temp/skin_03_720_FH.mzML1325 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679257 164 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992863 5439810.0 24.3801 2.29682 6 0.00038147 166.086 1 temp/bld_plt1_11_30_1.mzML164 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003135294 1136 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992845 2564170.0 179.045 3.29966 6 0.000564575 171.102 1 temp/skin_07_60_OF.mzML1136 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992841 3016020.0 20.3192 1.59224 7 0.000289917 182.081 1 temp/skin_07_30_OF.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679186 162 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992833 705703.0 23.7354 2.29682 6 0.00038147 166.086 1 temp/skin_09_480_UB.mzML162 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00006679518 427 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992831 283471.0 66.4817 2.38073 8 0.000488281 205.097 1 temp/bld_plt2_10_30_1.mzML427 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1178 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992817 3502170.0 178.99 2.49704 6 0.000427246 171.101 1 temp/skin_03_1440_FH.mzML1178 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679003 124 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992812 7319040.0 18.4137 0.173294 7 3.05176e-05 176.103 1 temp/skin_11_30_OF.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135294 1174 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992808 5147650.0 179.369 3.47802 6 0.000595093 171.102 1 temp/skin_04_480_FH.mzML1174 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 165 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992805 7194650.0 25.1665 1.83746 7 0.000305176 166.086 1 temp/bld_plt1_11_1440_1.mzML165 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679072 116 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992774 1005980.0 17.6623 3.67087 5 0.000595093 162.113 1 temp/bld_plt1_02_0_1.mzML116 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037054 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679072 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992755 8282830.0 14.4358 0.348535 8 6.10352e-05 175.119 1 temp/skin_09_0_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992751 7483610.0 20.6235 1.25703 7 0.000228882 182.081 1 temp/skin_10_0_OF.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679971 756 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99275 1174880.0 118.011 0.838723 10 0.000244141 291.086 1 temp/skin_05_600_FH.mzML756 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006678577 137 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992746 850744.0 20.3111 0.971788 5 0.000198364 204.123 1 temp/bld_plt2_02_360_1.mzML137 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00006679131 170 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992743 482840.0 25.213 2.48057 6 0.000411987 166.086 1 temp/skin_10_240_FH.mzML170 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037053 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679131 CCMSLIB00003139550 148 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992718 355193.0 21.5772 1.17317 5 0.000183105 156.077 1 temp/bld_plt1_03_360_1.mzML148 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00005767848 1718 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992716 5166910.0 276.087 0.426604 12 0.00012207 286.144 1 temp/bld_plt1_02_480_1.mzML1718 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00003137613 135 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992715 5372600.0 20.2566 1.84365 7 0.000335693 182.081 1 temp/skin_01_60_UB.mzML135 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1165 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992711 2922240.0 181.398 3.5672 7 0.000610352 171.102 1 temp/skin_02_60_FH.mzML1165 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 136 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99271 3522810.0 20.2264 1.67604 7 0.000305176 182.081 1 temp/skin_11_90_FH.mzML136 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1172 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992704 6618770.0 179.702 3.1213 7 0.000534058 171.102 1 temp/skin_03_120_UB.mzML1172 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1153 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9927 3355280.0 179.377 2.6754 6 0.000457764 171.101 1 temp/skin_10_600_OF.mzML1153 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003139550 164 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992694 157929.0 24.6359 0.293293 5 4.57764e-05 156.077 1 temp/bld_plt2_02_360_1.mzML164 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679139 124 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992693 9465290.0 18.1665 0.086647 7 1.52588e-05 176.103 1 temp/skin_11_90_OF.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679257 169 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992689 6927040.0 25.0909 2.75618 6 0.000457764 166.086 1 temp/bld_plt2_01_1440_1.mzML169 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00010108592 166 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992681 6954170.0 25.1225 1.65371 7 0.000274658 166.086 1 temp/bld_plt1_01_360_1.mzML166 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992679 7046200.0 20.5788 1.17323 7 0.000213623 182.081 1 temp/skin_01_600_UB.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005767848 1757 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992667 8232570.0 275.899 0.746558 12 0.000213623 286.144 1 temp/bld_plt1_04_60_1.mzML1757 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00003135294 1148 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992651 3635810.0 179.322 3.47802 6 0.000595093 171.102 1 temp/skin_01_30_UB.mzML1148 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1152 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992637 2292690.0 179.422 2.49704 6 0.000427246 171.101 1 temp/skin_02_90_UB.mzML1152 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003134732 2335 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992633 877788.0 363.212 2.2358 10 0.000671387 300.29 1 temp/skin_10_120_UB.mzML2335 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 1.0 544310 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) 3.0 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 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992628 4486560.0 21.012 0.670418 7 0.00012207 182.081 1 temp/skin_05_1440_UB.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 416 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992627 421525.0 64.5336 2.15754 7 0.000442505 205.097 1 temp/bld_plt1_09_600_1.mzML416 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992624 3881270.0 19.9341 1.67604 7 0.000305176 182.081 1 temp/skin_05_720_UB.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00000205165 391 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992618 645342.0 61.0056 0.669581 7 0.000137329 205.097 1 temp/skin_10_120_OF.mzML391 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003135294 1161 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992617 3265900.0 179.385 3.1213 6 0.000534058 171.102 1 temp/skin_07_720_OF.mzML1161 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679971 698 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992602 688028.0 107.457 0.943564 10 0.000274658 291.086 1 temp/skin_03_600_UB.mzML698 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992588 3825080.0 14.6035 1.13274 8 0.000198364 175.119 1 temp/skin_09_0_UB.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135294 1155 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992586 5188470.0 179.369 3.38884 7 0.000579834 171.102 1 temp/skin_10_720_OF.mzML1155 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1143 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992583 2754120.0 178.602 3.92392 6 0.000671387 171.102 1 temp/skin_08_60_UB.mzML1143 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 166 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992571 8909530.0 24.9447 2.20495 7 0.000366211 166.086 1 temp/bld_plt1_01_600_1.mzML166 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679266 1318 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992565 573409.0 205.149 2.3826 4 0.000610352 256.169 1 temp/skin_09_1440_FH.mzML1318 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005736262 1382 ccms_peak/raw_data/diphen_calcurve_1000ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992558 1463670.0 203.078 1.90608 5 0.000488281 256.17 1 temp/diphen_calcurve_1000ngmL_2.mzML1382 1 Massbank:EQ335203 Diphenhydramine|2-benzhydryloxy-N,N-dimethylethanamine ESI Hybrid FT Isolated Massbank Massbank M+H 256.17 0.0 1.0 147-24-0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 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 3.0 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:CCMSLIB00005736262 CCMSLIB00003137613 123 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992555 326969.0 18.2709 2.43026 7 0.000442505 182.081 1 temp/bld_plt2_01_240_1.mzML123 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679971 772 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992552 795796.0 118.144 0.314521 10 9.15527e-05 291.086 1 temp/skin_03_60_OF.mzML772 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135294 1167 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992546 3843860.0 179.567 2.31868 6 0.000396729 171.101 1 temp/skin_03_1440_OF.mzML1167 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679850 756 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992544 663009.0 119.632 0.0 10 0.0 291.086 1 temp/skin_10_720_FH.mzML756 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00000221742 127 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992534 2094550.0 18.5986 4.8522 7 0.000854492 176.103 1 temp/skin_07_600_FH.mzML127 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992528 4792680.0 20.8207 0.921824 7 0.000167847 182.081 1 temp/skin_03_60_FH.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1173 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992522 6209240.0 179.595 4.0131 6 0.000686646 171.102 1 temp/skin_09_360_OF.mzML1173 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00000205165 302 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992515 172656.0 45.5474 1.04157 7 0.000213623 205.097 1 temp/skin_09_0_FH.mzML302 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992514 3962880.0 20.565 1.75985 7 0.000320435 182.081 1 temp/skin_01_120_FH.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010108592 206 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992509 6767580.0 31.7367 2.20495 7 0.000366211 166.086 1 temp/bld_plt1_04_240_1.mzML206 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006681786 1328 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992506 904744.0 205.504 1.78695 4 0.000457764 256.17 1 temp/skin_01_240_OF.mzML1328 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00000205165 379 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992498 452955.0 59.9845 1.41356 7 0.000289917 205.097 1 temp/skin_01_1440_FH.mzML379 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003136069 165 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992496 105958.0 24.587 0.510835 9 0.000106812 209.092 1 temp/bld_plt2_08_09_1.mzML165 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00003137613 137 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992494 10881500.0 20.2917 1.75985 7 0.000320435 182.081 1 temp/skin_03_600_FH.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1155 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992488 6742260.0 179.094 3.21048 6 0.000549316 171.102 1 temp/skin_07_360_FH.mzML1155 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992485 8963220.0 14.4499 0.522803 8 9.15527e-05 175.119 1 temp/skin_11_60_FH.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 114 ccms_peak/raw_data/bld_plt2_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992484 365903.0 17.0193 2.09506 7 0.00038147 182.081 1 temp/bld_plt2_trep_07_120_T3.mzML114 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00000205165 310 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992482 324795.0 47.368 0.892775 7 0.000183105 205.097 1 temp/skin_11_600_UB.mzML310 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00013655151 121 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.99248 565686.0 18.2128 2.79094 13 0.000656128 235.093 1 temp/bld_plt2_09_0_1.mzML121 1 CCMSLIB00005464314 154 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992476 1126010.0 22.4452 0.45531 7 0.00012207 268.104 1 temp/skin_03_360_UB.mzML154 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00010145054 117 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992474 722571.0 17.661 0.179418 7 3.05176e-05 170.092 1 temp/bld_plt1_01_600_1.mzML117 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00005716772 342 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992469 571770.0 51.2138 1.48796 8 0.000305176 205.097 1 temp/skin_05_0_FH.mzML342 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00006681786 1315 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992469 1322780.0 204.176 0.357391 4 9.15527e-05 256.17 1 temp/bld_plt2_07_90_1.mzML1315 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00003137613 137 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99246 1914250.0 20.1853 2.09506 7 0.00038147 182.081 1 temp/skin_05_120_FH.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1146 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99246 2472800.0 178.17 3.03212 6 0.000518799 171.102 1 temp/skin_02_60_UB.mzML1146 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006678577 139 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992445 769492.0 20.7184 1.04654 5 0.000213623 204.123 1 temp/bld_plt2_08_360_1.mzML139 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00006678905 142 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992438 214807.0 21.0366 1.32192 6 0.000198364 150.058 1 temp/skin_02_360_UB.mzML142 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00006679003 120 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992437 3471230.0 17.8356 0.519882 7 9.15527e-05 176.103 1 temp/skin_01_90_FH.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00010108592 162 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992433 570472.0 23.9121 3.30742 7 0.000549316 166.087 1 temp/skin_11_480_UB.mzML162 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00013655151 127 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.992428 611889.0 18.5433 2.53132 13 0.000595093 235.093 1 temp/bld_plt2_03_240_1.mzML127 1 CCMSLIB00010108592 210 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992426 5141710.0 32.0548 2.29682 7 0.00038147 166.086 1 temp/bld_plt1_08_600_1.mzML210 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00010108592 166 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99242 8281620.0 25.3364 2.38869 7 0.000396729 166.086 1 temp/bld_plt1_01_60_1.mzML166 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992414 4620830.0 17.8591 0.0 7 0.0 176.103 1 temp/skin_01_60_FH.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992402 8304470.0 14.4649 0.261401 8 4.57764e-05 175.119 1 temp/skin_11_240_FH.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679003 120 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9924 21191200.0 17.4054 0.086647 7 1.52588e-05 176.103 1 temp/skin_04_240_UB.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 115 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992399 466537.0 17.2783 1.92745 7 0.000350952 182.081 1 temp/bld_plt2_05_90_1.mzML115 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010126500 146 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992398 222065.0 21.6566 3.15226 7 0.000473022 150.058 1 temp/bld_plt2_07_0_1.mzML146 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135294 1158 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992396 1961710.0 178.753 3.03212 6 0.000518799 171.102 1 temp/skin_05_90_FH.mzML1158 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003139550 117 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992381 861235.0 17.4356 0.586587 5 9.15527e-05 156.077 1 temp/bld_plt2_09_720_1.mzML117 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003139989 630 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992365 262083.0 99.6518 1.0484 9 0.000305176 291.086 1 temp/skin_01_480_UB.mzML630 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00003135294 1148 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992365 3566510.0 180.186 2.76458 6 0.000473022 171.101 1 temp/skin_01_360_FH.mzML1148 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679003 111 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992363 13786700.0 16.2654 0.346588 7 6.10352e-05 176.103 1 temp/skin_10_30_UB.mzML111 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135294 1139 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992357 3485550.0 179.403 2.85376 6 0.000488281 171.101 1 temp/skin_01_0_UB.mzML1139 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006678967 119 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992352 1695760.0 17.8754 3.10612 5 0.00050354 162.113 1 temp/bld_plt2_10_30_1.mzML119 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037442 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678967 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992342 3531280.0 20.3404 0.502813 7 9.15527e-05 182.081 1 temp/skin_02_360_UB.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00000205165 290 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99234 341939.0 43.6926 1.56236 7 0.000320435 205.097 1 temp/skin_11_480_UB.mzML290 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003135294 1137 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992338 1939080.0 178.928 3.29966 6 0.000564575 171.102 1 temp/skin_09_60_UB.mzML1137 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 208 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992333 11592000.0 31.8955 2.20495 7 0.000366211 166.086 1 temp/bld_plt2_08_360_1.mzML208 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003135294 1157 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992329 3989980.0 179.104 3.38884 6 0.000579834 171.102 1 temp/skin_02_600_UB.mzML1157 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1139 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992326 3586360.0 179.233 3.47802 7 0.000595093 171.102 1 temp/skin_01_720_OF.mzML1139 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1138 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992306 2449680.0 178.556 3.1213 6 0.000534058 171.102 1 temp/skin_07_30_OF.mzML1138 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006681786 1337 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9923 965639.0 204.944 0.833911 4 0.000213623 256.17 1 temp/skin_02_1440_UB.mzML1337 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992293 4392290.0 20.335 2.17886 7 0.000396729 182.081 1 temp/skin_03_60_UB.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679003 120 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992291 6856980.0 17.4089 0.693176 7 0.00012207 176.103 1 temp/skin_10_480_FH.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135294 1165 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992278 3076240.0 178.656 3.21048 7 0.000549316 171.102 1 temp/skin_10_360_FH.mzML1165 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003136000 126 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992277 497580.0 18.38 0.259941 6 4.57764e-05 176.103 1 temp/skin_08_240_UB.mzML126 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00006679657 101 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992276 321090.0 15.0799 0.391058 4 6.10352e-05 156.077 1 temp/derm_000092425.mzML101 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135294 1161 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992272 3387440.0 179.176 2.76458 6 0.000473022 171.101 1 temp/skin_04_240_UB.mzML1161 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1163 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99225 2803160.0 178.462 3.65638 6 0.00062561 171.102 1 temp/skin_02_1440_UB.mzML1163 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1184 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992241 6260200.0 178.649 4.10228 7 0.000701904 171.102 1 temp/skin_11_30_FH.mzML1184 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992239 7710420.0 20.8041 1.84365 7 0.000335693 182.081 1 temp/skin_11_480_UB.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1174 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992234 5487550.0 179.149 3.65638 6 0.00062561 171.102 1 temp/skin_03_480_UB.mzML1174 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1136 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992229 3697530.0 179.7 3.74556 6 0.000640869 171.102 1 temp/skin_01_30_OF.mzML1136 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003139550 102 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992212 6455150.0 15.0998 0.977645 5 0.000152588 156.077 1 temp/skin_11_720_UB.mzML102 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003135294 1172 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992209 4984160.0 181.019 3.47802 6 0.000595093 171.102 1 temp/skin_11_60_FH.mzML1172 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1173 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992209 3094690.0 178.34 3.38884 6 0.000579834 171.102 1 temp/skin_11_90_OF.mzML1173 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992197 7372550.0 14.5584 0.174268 8 3.05176e-05 175.119 1 temp/skin_08_360_UB.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003136069 165 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992194 119306.0 24.2643 1.16762 9 0.000244141 209.092 1 temp/bld_plt2_02_1440_1.mzML165 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00003135294 1168 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992189 4160640.0 178.51 3.47802 6 0.000595093 171.102 1 temp/skin_11_1440_FH.mzML1168 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1157 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992186 4508470.0 179.238 3.38884 7 0.000579834 171.102 1 temp/skin_10_600_UB.mzML1157 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679850 768 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992184 482154.0 115.952 1.15324 10 0.000335693 291.086 1 temp/skin_11_30_OF.mzML768 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003138966 1167 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992182 154776.0 179.069 2.22949 6 0.00038147 171.102 1 temp/derm_000092432.mzML1167 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679266 1309 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992179 638937.0 204.982 1.31043 4 0.000335693 256.17 1 temp/bld_plt1_11_120_1.mzML1309 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003137613 114 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992161 212384.0 17.4789 1.59224 7 0.000289917 182.081 1 temp/bld_plt2_trep_09_120_T2.mzML114 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 381 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992152 1246510.0 59.4645 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_09_1440_1.mzML381 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 754 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992151 712948.0 117.269 0.10484 10 3.05176e-05 291.086 1 temp/skin_05_30_FH.mzML754 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1095 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992145 567341.0 170.645 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_05_60_1.mzML1095 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 483 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992137 1284330.0 74.2447 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_08_30_1.mzML483 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 189 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992135 20974600.0 28.7959 3.33187 10 0.000976562 293.098 1 temp/bld_plt2_08_360_1.mzML189 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005464134 120 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992126 581378.0 18.0551 3.67087 6 0.000595093 162.113 1 temp/bld_plt2_08_60_1.mzML120 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992123 2324940.0 18.0138 0.173294 7 3.05176e-05 176.103 1 temp/skin_08_120_UB.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679072 119 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992118 1007760.0 17.9368 3.57675 5 0.000579834 162.113 1 temp/bld_plt2_04_1440_1.mzML119 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037054 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679072 CCMSLIB00013655151 135 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.992117 468159.0 19.6123 2.40151 13 0.000564575 235.093 1 temp/bld_plt2_02_30_1.mzML135 1 CCMSLIB00003135371 164 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992112 7635650.0 24.7618 20.1205 7 0.00334167 166.086 1 temp/bld_plt2_01_480_1.mzML164 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006678905 147 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992111 320844.0 21.2891 3.15226 6 0.000473022 150.058 1 temp/skin_03_480_UB.mzML147 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00005435779 652 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992105 829598.0 101.462 3.436 10 0.00100708 293.098 1 temp/bld_plt1_10_360_1.mzML652 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010108592 168 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992103 7886160.0 25.1564 1.83746 7 0.000305176 166.086 1 temp/bld_plt1_01_720_1.mzML168 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679971 781 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992099 537337.0 121.434 0.629043 10 0.000183105 291.086 1 temp/skin_04_1440_UB.mzML781 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 358 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992099 1718880.0 55.8379 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_10_360_1.mzML358 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 137 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992095 6073440.0 20.3501 2.17886 7 0.000396729 182.081 1 temp/skin_07_240_FH.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00013655151 121 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.992095 505469.0 18.3652 2.01207 13 0.000473022 235.092 1 temp/bld_plt2_trep_10_120_T2.mzML121 1 CCMSLIB00005435779 391 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992094 705237.0 60.7098 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_01_1440_1.mzML391 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135294 1151 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992092 3942630.0 178.709 3.21048 6 0.000549316 171.102 1 temp/skin_10_240_FH.mzML1151 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005435779 482 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992077 1120970.0 74.128 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_08_600_1.mzML482 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992077 21603300.0 17.6815 0.606529 7 0.000106812 176.103 1 temp/skin_05_60_UB.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992075 391583.0 17.3815 1.59224 7 0.000289917 182.081 1 temp/bld_plt2_trep_09_120_T1.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 286 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992075 935818.0 44.4064 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_02_720_1.mzML286 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 198 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992072 2250340.0 30.0605 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_trep_09_120_T3.mzML198 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135294 1132 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992071 2806720.0 178.454 4.0131 6 0.000686646 171.102 1 temp/skin_05_720_FH.mzML1132 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005435779 386 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99207 609663.0 60.1359 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_07_240_1.mzML386 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 816 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992069 541954.0 126.154 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_04_600_1.mzML816 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 502 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992069 702014.0 77.6083 4.26896 10 0.00125122 293.098 1 temp/bld_plt2_07_90_1.mzML502 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 423 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992054 1127850.0 65.3589 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_04_600_1.mzML423 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679139 111 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992049 18305700.0 16.3176 0.346588 7 6.10352e-05 176.103 1 temp/skin_10_30_OF.mzML111 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006678967 118 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992043 1251530.0 17.8118 3.57675 5 0.000579834 162.113 1 temp/bld_plt2_01_480_1.mzML118 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037442 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678967 CCMSLIB00003137613 135 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992036 4217000.0 20.0232 1.75985 7 0.000320435 182.081 1 temp/skin_04_30_FH.mzML135 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 378 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99203 1330430.0 58.8598 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_01_60_1.mzML378 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136000 121 ccms_peak/raw_data/derm_000092444.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992028 139165.0 18.2541 0.606529 6 0.000106812 176.103 1 temp/derm_000092444.mzML121 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992027 4057800.0 20.6693 1.59224 7 0.000289917 182.081 1 temp/skin_02_90_FH.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679266 1314 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99202 617478.0 204.891 1.07217 4 0.000274658 256.17 1 temp/bld_plt1_01_60_1.mzML1314 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 787 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992009 509784.0 121.666 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_07_30_1.mzML787 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 114 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992008 381595.0 17.6047 1.84365 7 0.000335693 182.081 1 temp/bld_plt1_01_120_1.mzML114 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679257 209 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992006 3735650.0 31.9425 2.66431 6 0.000442505 166.086 1 temp/bld_plt2_09_30_1.mzML209 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679266 1324 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992004 824239.0 204.861 1.42956 4 0.000366211 256.17 1 temp/skin_08_480_UB.mzML1324 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 1055 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.992003 481980.0 164.53 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_11_1440_1.mzML1055 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991994 26473800.0 17.537 0.433235 7 7.62939e-05 176.103 1 temp/skin_09_360_OF.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005716772 293 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991991 565927.0 44.6058 0.669581 8 0.000137329 205.097 1 temp/skin_04_0_FH.mzML293 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00005435779 583 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99199 769554.0 90.5765 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_11_600_1.mzML583 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 784 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991989 380589.0 120.05 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML784 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 877 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991988 705081.0 134.948 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_08_30_1.mzML877 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 834 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991985 649120.0 129.635 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_09_60_1.mzML834 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135371 160 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991982 744531.0 23.3748 20.488 7 0.00340271 166.086 1 temp/skin_11_0_FH.mzML160 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00005435779 129 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99198 786646.0 18.9865 3.74836 10 0.00109863 293.098 1 temp/skin_07_60_UB.mzML129 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 141 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991975 7675700.0 21.1437 1.34084 7 0.000244141 182.081 1 temp/skin_05_1440_FH.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 1050 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991968 528112.0 164.254 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_01_0_1.mzML1050 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 365 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991966 553668.0 55.0581 1.04157 8 0.000213623 205.097 1 temp/skin_03_90_OF.mzML365 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 1083 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991964 306502.0 166.134 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_01_720_1.mzML1083 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 667 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991963 815212.0 103.167 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_05_1440_1.mzML667 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000222069 703 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991962 552490.0 111.254 2.72584 9 0.000793457 291.086 1 temp/skin_10_60_FH.mzML703 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00013655151 134 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.991957 429566.0 19.8059 2.66113 13 0.00062561 235.093 1 temp/bld_plt2_10_720_1.mzML134 1 CCMSLIB00005435779 680 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991953 617222.0 104.636 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_07_600_1.mzML680 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 125 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.991942 489280.0 18.53 2.01207 13 0.000473022 235.092 1 temp/bld_plt2_01_1440_1.mzML125 1 CCMSLIB00005435779 292 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991918 1070870.0 45.1862 3.436 10 0.00100708 293.098 1 temp/bld_plt2_03_60_1.mzML292 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991915 3026360.0 20.3286 1.84365 7 0.000335693 182.081 1 temp/skin_01_600_FH.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679971 707 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991912 382255.0 110.021 0.943564 10 0.000274658 291.086 1 temp/skin_04_60_UB.mzML707 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 826 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991912 652194.0 125.685 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_09_360_1.mzML826 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 777 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99191 954592.0 120.131 0.733883 10 0.000213623 291.086 1 temp/skin_10_360_FH.mzML777 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00000222069 618 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991909 299870.0 97.4787 2.51616 9 0.000732422 291.086 1 temp/skin_02_720_OF.mzML618 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00005435779 349 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991909 1597530.0 53.5088 3.436 10 0.00100708 293.098 1 temp/bld_plt1_09_60_1.mzML349 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 144 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991904 6724380.0 21.1522 0.921824 7 0.000167847 182.081 1 temp/skin_11_720_UB.mzML144 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010126500 145 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991899 251668.0 21.7296 3.55901 7 0.000534058 150.059 1 temp/bld_plt1_09_600_1.mzML145 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00003135294 1159 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991895 3758660.0 178.407 3.38884 6 0.000579834 171.102 1 temp/skin_03_0_FH.mzML1159 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005435779 412 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991892 1630970.0 63.3403 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_05_240_1.mzML412 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1766 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991892 2988240.0 276.125 1.06651 12 0.000305176 286.144 1 temp/bld_plt1_02_90_1.mzML1766 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 1102 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991881 548225.0 171.065 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_03_360_1.mzML1102 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 412 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991879 680380.0 63.378 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_01_240_1.mzML412 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679257 172 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991879 6809250.0 25.3186 2.11308 6 0.000350952 166.086 1 temp/bld_plt2_02_30_1.mzML172 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00005435779 397 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991877 780468.0 60.8566 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_10_720_1.mzML397 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 388 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991872 1218950.0 60.0566 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_11_600_1.mzML388 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 284 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991872 1000120.0 43.6555 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_07_720_1.mzML284 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678967 116 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991871 1389040.0 17.508 3.10612 5 0.00050354 162.113 1 temp/bld_plt1_01_600_1.mzML116 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037442 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678967 CCMSLIB00005767848 1758 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991871 2064070.0 276.142 0.746558 12 0.000213623 286.144 1 temp/bld_plt2_07_0_1.mzML1758 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005767848 1758 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99186 3761540.0 276.173 0.213302 11 6.10352e-05 286.144 1 temp/bld_plt2_02_720_1.mzML1758 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00003135294 1125 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991858 2889400.0 178.617 3.65638 6 0.00062561 171.102 1 temp/skin_08_30_UB.mzML1125 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006112909 776 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991858 1198650.0 120.83 0.838723 12 0.000244141 291.086 1 temp/skin_04_720_UB.mzML776 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00005435779 423 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991856 1462980.0 64.4798 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_03_360_1.mzML423 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 297 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991854 543105.0 45.3041 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_trep_10_120_T2.mzML297 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 126 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991849 3040260.0 18.4539 0.779823 7 0.000137329 176.103 1 temp/skin_04_600_OF.mzML126 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005767848 1752 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991846 4744180.0 275.599 0.426604 11 0.00012207 286.144 1 temp/bld_plt2_02_30_1.mzML1752 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00003135294 1129 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991841 2227310.0 179.149 3.03212 6 0.000518799 171.102 1 temp/skin_01_240_FH.mzML1129 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003139550 101 ccms_peak/raw_data/derm_000092443.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991839 514369.0 15.1003 0.586587 5 9.15527e-05 156.077 1 temp/derm_000092443.mzML101 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003139550 100 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991829 1877230.0 14.6935 0.293293 5 4.57764e-05 156.077 1 temp/derm_000092448.mzML100 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00005435779 1478 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991819 240377.0 232.342 2.49891 10 0.000732422 293.098 1 temp/bld_plt1_04_60_1.mzML1478 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 715 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991818 699726.0 110.684 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_04_60_1.mzML715 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 769 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991817 533240.0 119.491 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_03_480_1.mzML769 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 886 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991813 452274.0 136.258 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_11_480_1.mzML886 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 574 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991812 795919.0 89.1803 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_01_60_1.mzML574 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135294 1157 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991811 5506650.0 179.753 3.29966 6 0.000564575 171.102 1 temp/skin_08_90_OF.mzML1157 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005435779 677 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991808 627099.0 104.051 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_01_360_1.mzML677 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1332 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991804 490166.0 204.535 0.595651 4 0.000152588 256.17 1 temp/bld_plt2_05_360_1.mzML1332 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991792 334372.0 17.5435 2.01125 7 0.000366211 182.081 1 temp/bld_plt1_01_60_1.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679266 1324 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991776 642780.0 204.799 1.31043 4 0.000335693 256.17 1 temp/skin_05_1440_OF.mzML1324 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 444 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991774 1334950.0 69.6093 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_01_0_1.mzML444 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 282 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991773 2351860.0 44.3379 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_09_1440_1.mzML282 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 577 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991765 767348.0 89.8359 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_09_1440_1.mzML577 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681997 145 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991765 560184.0 21.2475 0.971788 4 0.000198364 204.123 1 temp/bld_plt2_01_30_1.mzML145 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032788 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681997 CCMSLIB00005435779 964 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991763 457656.0 149.106 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_11_30_1.mzML964 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 721 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99176 396727.0 112.547 1.15324 10 0.000335693 291.086 1 temp/skin_04_30_FH.mzML721 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00000205165 290 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991757 287617.0 44.1019 1.04157 7 0.000213623 205.097 1 temp/skin_04_60_FH.mzML290 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003135294 1163 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991743 4008360.0 179.408 3.03212 6 0.000518799 171.102 1 temp/skin_05_0_OF.mzML1163 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 205 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991735 4262060.0 31.4439 2.20495 7 0.000366211 166.086 1 temp/bld_plt1_trep_09_120_T3.mzML205 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005435779 780 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991727 598026.0 119.679 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_08_600_1.mzML780 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678967 120 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991724 465378.0 18.0188 3.48262 5 0.000564575 162.113 1 temp/bld_plt1_09_60_1.mzML120 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037442 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678967 CCMSLIB00005435779 910 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991721 701920.0 139.386 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_05_240_1.mzML910 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135294 1165 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991718 2570040.0 178.72 3.47802 6 0.000595093 171.102 1 temp/skin_05_600_OF.mzML1165 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135294 1177 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991718 3426810.0 178.61 3.29966 6 0.000564575 171.102 1 temp/skin_03_90_FH.mzML1177 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00013655151 126 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.991715 513703.0 18.3618 2.2717 13 0.000534058 235.093 1 temp/bld_plt2_03_120_1.mzML126 1 CCMSLIB00005435779 461 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991713 1069750.0 71.3252 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_11_30_1.mzML461 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 859 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99171 507800.0 132.148 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_11_30_1.mzML859 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99171 5277760.0 18.1298 0.433235 7 7.62939e-05 176.103 1 temp/skin_05_90_FH.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003134732 2364 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991707 381447.0 363.936 2.13417 9 0.000640869 300.29 1 temp/skin_05_600_FH.mzML2364 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 1.0 544310 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) 3.0 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 CCMSLIB00005767848 1753 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991686 3353850.0 276.313 0.746558 11 0.000213623 286.144 1 temp/bld_plt1_01_360_1.mzML1753 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679850 748 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991686 644324.0 116.775 0.209681 10 6.10352e-05 291.086 1 temp/skin_02_360_FH.mzML748 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991685 2822920.0 20.6583 1.75985 7 0.000320435 182.081 1 temp/skin_04_120_OF.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003135294 1144 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991684 2634090.0 179.071 3.21048 6 0.000549316 171.102 1 temp/skin_02_0_FH.mzML1144 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010108592 172 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991683 7317520.0 26.1071 2.93993 7 0.000488281 166.086 1 temp/bld_plt2_09_0_1.mzML172 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005435779 290 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991678 788478.0 44.3322 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_03_1440_1.mzML290 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 124 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991669 3663350.0 18.2958 0.346588 7 6.10352e-05 176.103 1 temp/skin_08_360_UB.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00000205165 322 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991668 591252.0 48.7674 1.33916 7 0.000274658 205.097 1 temp/skin_03_360_UB.mzML322 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 670 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991666 865911.0 104.421 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_10_1440_1.mzML670 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139550 175 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991665 143237.0 26.4015 0.488822 5 7.62939e-05 156.077 1 temp/bld_plt1_02_600_1.mzML175 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006681786 1186 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991659 494869.0 182.031 0.11913 4 3.05176e-05 256.17 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML1186 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00005435779 202 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991658 3771420.0 30.6808 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML202 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 279 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991657 2585000.0 43.6229 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_01_60_1.mzML279 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005464314 147 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991651 2569470.0 21.6283 0.45531 8 0.00012207 268.104 1 temp/skin_03_600_FH.mzML147 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00005435779 581 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991644 677355.0 89.4838 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_05_600_1.mzML581 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 218 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991639 1644380.0 33.4305 3.54012 10 0.0010376 293.098 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML218 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681786 1306 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99163 533224.0 205.049 1.1913 4 0.000305176 256.17 1 temp/skin_05_720_FH.mzML1306 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00006679266 1319 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991627 628375.0 205.516 0.833911 4 0.000213623 256.17 1 temp/skin_01_480_UB.mzML1319 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003135294 1179 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991619 3860150.0 178.266 3.5672 6 0.000610352 171.102 1 temp/skin_11_0_FH.mzML1179 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679072 122 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991618 758710.0 18.178 3.29437 5 0.000534058 162.113 1 temp/bld_plt2_08_480_1.mzML122 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037054 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679072 CCMSLIB00005435779 193 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991617 19781200.0 29.7538 3.436 10 0.00100708 293.098 1 temp/bld_plt2_04_720_1.mzML193 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135294 1177 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991614 3524300.0 178.361 4.10228 6 0.000701904 171.102 1 temp/skin_09_30_FH.mzML1177 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005435779 595 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991612 591332.0 92.0872 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_10_120_1.mzML595 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 886 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991609 434754.0 136.395 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_trep_10_120_T1.mzML886 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1051 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99159 365150.0 164.892 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_03_90_1.mzML1051 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 143 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991586 5035850.0 21.1866 1.42464 7 0.000259399 182.081 1 temp/skin_11_1440_UB.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 299 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991584 700624.0 45.695 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_09_90_1.mzML299 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005464201 159 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991582 525170.0 23.6265 2.20495 5 0.000366211 166.086 1 temp/skin_10_360_UB.mzML159 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00006679003 119 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991581 31386000.0 17.374 0.259941 7 4.57764e-05 176.103 1 temp/skin_03_360_UB.mzML119 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00000221742 122 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99158 7596650.0 17.9499 5.45873 7 0.000961304 176.103 1 temp/skin_04_120_OF.mzML122 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00006681325 126 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991576 2106700.0 18.4195 0.681748 9 0.00012207 179.055 1 temp/skin_09_0_OF.mzML126 1 """GLUCONO-1,5-LACTONE""" ESI qTof isolated MoNA MoNA:MoNA032318 M+H 179.055 0.0 1.0 C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O """InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1""" 3.0 positive MONA 179.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H10O6 PHOQVHQSTUBQQK-SQOUGZDYSA-N PHOQVHQSTUBQQK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681325 CCMSLIB00005435779 504 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99157 304151.0 77.7472 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_02_1440_1.mzML504 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1017 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99156 354243.0 155.703 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_02_90_1.mzML1017 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 117 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991559 10730700.0 17.3114 0.779823 7 0.000137329 176.103 1 temp/skin_01_90_UB.mzML117 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00010107223 1158 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991554 619834.0 180.161 0.887552 10 0.000167847 189.112 1 temp/skin_07_0_OF.mzML1158 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679971 747 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991552 610887.0 118.15 0.209681 9 6.10352e-05 291.086 1 temp/skin_09_1440_FH.mzML747 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 491 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991552 1020760.0 75.2773 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_trep_10_120_T1.mzML491 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 766 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991546 727885.0 117.33 0.314521 10 9.15527e-05 291.086 1 temp/skin_11_0_UB.mzML766 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00013655151 123 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.991546 521464.0 18.1986 2.79094 13 0.000656128 235.093 1 temp/bld_plt2_trep_10_120_T1.mzML123 1 CCMSLIB00006679003 113 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991545 14602200.0 16.3061 0.259941 7 4.57764e-05 176.103 1 temp/skin_10_30_FH.mzML113 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679971 699 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991544 287558.0 108.67 0.419362 10 0.00012207 291.086 1 temp/skin_01_480_OF.mzML699 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 189 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991542 2880290.0 29.2285 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_08_1440_1.mzML189 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1755 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991541 2430990.0 276.259 0.746558 11 0.000213623 286.144 1 temp/bld_plt2_07_480_1.mzML1755 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679003 120 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991538 7414610.0 17.579 0.0 7 0.0 176.103 1 temp/skin_04_240_FH.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 287 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991517 1317220.0 44.2208 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_08_240_1.mzML287 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 383 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991516 1703530.0 58.8443 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_08_600_1.mzML383 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 290 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991516 2186140.0 44.954 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_11_600_1.mzML290 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 966 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99151 468715.0 149.496 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_01_360_1.mzML966 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1730 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991497 4206560.0 276.422 0.639907 11 0.000183105 286.144 1 temp/bld_plt1_02_600_1.mzML1730 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 135 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991493 1964360.0 20.2636 2.91539 10 0.000854492 293.098 1 temp/skin_07_0_UB.mzML135 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 365 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991492 1396620.0 56.1662 3.01951 10 0.00088501 293.098 1 temp/bld_plt1_11_30_1.mzML365 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005885081 131 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991476 663010.0 19.3543 0.086647 8 1.52588e-05 176.103 1 temp/skin_11_1440_UB.mzML131 1 Citruline - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 176.103 0.0 1.0 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O InChI=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)/t4-/m0/s1 1.0 Positive GNPS-LIBRARY 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00005885081 CCMSLIB00005435779 877 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991466 441868.0 135.677 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_09_1440_1.mzML877 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 113 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99146 7320130.0 17.0175 0.173294 7 3.05176e-05 176.103 1 temp/skin_01_60_OF.mzML113 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00010146873 143 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991459 234014.0 21.6469 0.7118 7 0.000106812 150.058 1 temp/bld_plt1_08_600_1.mzML143 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00005435779 188 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991438 3595790.0 28.5732 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_trep_10_120_T1.mzML188 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 211 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991433 3041640.0 32.7875 3.85248 10 0.00112915 293.098 1 temp/bld_plt2_07_0_1.mzML211 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 491 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991432 670926.0 76.122 4.47721 10 0.00131226 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML491 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135294 1158 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991432 3845000.0 178.973 3.47802 6 0.000595093 171.102 1 temp/skin_04_720_UB.mzML1158 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679266 1324 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991429 599034.0 206.179 1.66782 4 0.000427246 256.17 1 temp/skin_01_720_UB.mzML1324 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003137613 142 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99142 3458600.0 21.0466 2.51407 7 0.000457764 182.081 1 temp/skin_07_90_FH.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 677 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99142 579789.0 104.57 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_11_90_1.mzML677 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 121 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991413 22657700.0 17.6528 0.433235 7 7.62939e-05 176.103 1 temp/skin_05_90_UB.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 385 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991411 1802930.0 59.0003 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_08_30_1.mzML385 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 121 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991403 439272.0 17.9825 2.43026 7 0.000442505 182.081 1 temp/bld_plt2_10_90_1.mzML121 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 476 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991391 1247030.0 74.0232 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_02_600_1.mzML476 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1370 ccms_peak/raw_data/diphen_1ugmL_test_LC_retention_correct_checkcoltemp.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99139 1380460.0 205.433 1.66782 4 0.000427246 256.17 1 temp/diphen_1ugmL_test_LC_retention_correct_checkcoltemp.mzML1370 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00010108592 164 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991376 6784710.0 24.7721 2.11308 7 0.000350952 166.086 1 temp/bld_plt1_11_480_1.mzML164 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005435779 287 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991375 1430880.0 44.1734 4.26896 10 0.00125122 293.098 1 temp/bld_plt2_03_720_1.mzML287 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 415 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991368 1447650.0 64.185 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_07_1440_1.mzML415 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004684181 745 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991363 719623.0 117.882 0.419362 10 0.00012207 291.086 1 temp/skin_08_480_FH.mzML745 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00005435779 387 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991358 648634.0 60.0241 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_02_360_1.mzML387 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991355 3346200.0 18.2775 0.433235 7 7.62939e-05 176.103 1 temp/skin_02_90_FH.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 124 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991353 13250000.0 17.8375 0.173294 7 3.05176e-05 176.103 1 temp/skin_07_120_UB.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 386 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991345 851362.0 59.4849 2.91539 10 0.000854492 293.098 1 temp/bld_plt1_08_240_1.mzML386 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 306 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991342 1352160.0 47.6367 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_10_30_1.mzML306 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 136 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991321 2467980.0 19.935 1.34084 7 0.000244141 182.081 1 temp/skin_02_60_UB.mzML136 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 186 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991316 6031710.0 28.4431 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_08_600_1.mzML186 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005716772 314 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991309 236974.0 48.7375 1.11597 8 0.000228882 205.097 1 temp/skin_07_1440_OF.mzML314 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00005435779 382 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991309 1554610.0 58.8417 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_10_1440_1.mzML382 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 680 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991307 951256.0 104.622 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_08_30_1.mzML680 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991301 2377930.0 14.4294 0.784204 8 0.000137329 175.119 1 temp/skin_08_30_UB.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005435779 292 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991299 1160360.0 44.7737 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_04_90_1.mzML292 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 340 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991298 321859.0 53.1497 1.11597 7 0.000228882 205.097 1 temp/skin_10_60_UB.mzML340 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 381 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991296 1433430.0 58.5466 2.91539 10 0.000854492 293.098 1 temp/bld_plt1_10_0_1.mzML381 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 388 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99129 259077.0 60.9645 1.33916 7 0.000274658 205.097 1 temp/skin_10_1440_OF.mzML388 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 1431 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991289 320113.0 226.063 1.9783 10 0.000579834 293.098 1 temp/bld_plt1_02_60_1.mzML1431 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135294 1136 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991287 1464670.0 178.591 2.94294 6 0.00050354 171.102 1 temp/skin_01_240_UB.mzML1136 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005735401 151 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991283 795130.0 21.9846 0.227655 7 6.10352e-05 268.104 1 temp/skin_05_480_UB.mzML151 1 Massbank:EQ330403 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005735401 CCMSLIB00005435779 309 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991278 1133530.0 47.2798 3.85248 10 0.00112915 293.098 1 temp/bld_plt2_08_0_1.mzML309 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 663 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99127 1146430.0 104.686 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_02_480_1.mzML663 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 187 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991263 6383870.0 28.5212 2.91539 10 0.000854492 293.098 1 temp/bld_plt1_02_60_1.mzML187 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681325 133 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991256 326448.0 19.372 1.02262 9 0.000183105 179.055 1 temp/skin_09_90_OF_20200811221253.mzML133 1 """GLUCONO-1,5-LACTONE""" ESI qTof isolated MoNA MoNA:MoNA032318 M+H 179.055 0.0 1.0 C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O """InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1""" 3.0 positive MONA 179.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H10O6 PHOQVHQSTUBQQK-SQOUGZDYSA-N PHOQVHQSTUBQQK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681325 CCMSLIB00006679003 130 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991253 1463680.0 19.0689 0.519882 7 9.15527e-05 176.103 1 temp/skin_11_720_FH.mzML130 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003135294 1146 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991251 2146470.0 179.026 3.47802 6 0.000595093 171.102 1 temp/skin_02_360_OF.mzML1146 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005435779 156 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991251 10175500.0 24.036 2.81127 10 0.000823975 293.098 1 temp/bld_plt1_01_0_1.mzML156 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679257 164 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99125 312387.0 24.1755 2.48057 5 0.000411987 166.086 1 temp/skin_08_60_UB.mzML164 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991241 9266220.0 14.5014 0.784204 8 0.000137329 175.119 1 temp/skin_11_30_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 139 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991238 3223690.0 20.3407 0.75422 7 0.000137329 182.081 1 temp/skin_05_60_UB.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679139 129 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991237 2451780.0 18.8119 0.433235 7 7.62939e-05 176.103 1 temp/skin_11_0_FH.mzML129 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00005767848 1743 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991229 5626560.0 276.388 0.853209 11 0.000244141 286.144 1 temp/bld_plt1_02_60_1.mzML1743 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 380 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991229 1275940.0 58.7709 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_trep_07_120_T3.mzML380 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681997 139 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991223 648282.0 21.0721 0.747529 4 0.000152588 204.123 1 temp/bld_plt1_01_120_1.mzML139 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032788 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681997 CCMSLIB00005435779 284 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991222 2153760.0 43.4224 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_10_0_1.mzML284 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1386 ccms_peak/raw_data/diphen_calcurve_100ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991216 674930.0 203.745 1.1913 4 0.000305176 256.17 1 temp/diphen_calcurve_100ngmL_2.mzML1386 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003139550 98 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991213 1103120.0 14.6528 0.391058 5 6.10352e-05 156.077 1 temp/derm_000092384.mzML98 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003137613 140 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991211 4876060.0 20.7204 2.01125 7 0.000366211 182.081 1 temp/skin_10_0_UB.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 591 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991207 491136.0 91.38 4.47721 10 0.00131226 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML591 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 116 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991199 14251300.0 17.1461 3.85248 10 0.00112915 293.098 1 temp/bld_plt2_trep_07_120_T2.mzML116 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 126 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991198 3698420.0 18.646 0.606529 7 0.000106812 176.103 1 temp/skin_11_120_UB.mzML126 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 191 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991196 3557410.0 29.1934 3.22775 10 0.000946045 293.098 1 temp/bld_plt2_04_90_1.mzML191 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 190 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991193 5755870.0 29.0793 3.01951 10 0.00088501 293.098 1 temp/bld_plt1_07_120_1.mzML190 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 124 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991189 10787600.0 18.2122 0.259941 7 4.57764e-05 176.103 1 temp/skin_02_600_UB.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 118 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991188 17287200.0 17.5802 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_01_240_1.mzML118 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991187 6018130.0 14.2734 0.261401 8 4.57764e-05 175.119 1 temp/skin_10_720_FH.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135371 161 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991187 427588.0 24.438 20.2124 6 0.00335693 166.086 1 temp/skin_01_1440_FH.mzML161 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00005435779 190 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991186 6372300.0 28.5798 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_05_480_1.mzML190 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 487 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991186 1097180.0 74.9374 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_07_120_1.mzML487 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 132 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.991184 563985.0 19.585 2.98566 13 0.000701904 235.093 1 temp/bld_plt2_08_360_1.mzML132 1 CCMSLIB00005435779 798 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991183 256504.0 121.542 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_08_60_1.mzML798 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 104 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991177 2688590.0 16.0567 4.26896 10 0.00125122 293.098 1 temp/bld_plt2_blk_03.mzML104 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1005 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991173 525971.0 154.537 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_05_240_1.mzML1005 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 156 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99117 7291730.0 23.1718 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_09_60_1.mzML156 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 286 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991167 1891140.0 44.0583 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML286 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 396 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99115 423837.0 60.6416 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_09_90_1.mzML396 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136000 120 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991147 9155040.0 17.8139 0.606529 6 0.000106812 176.103 1 temp/skin_07_60_FH.mzML120 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991144 7018080.0 14.5862 0.697071 8 0.00012207 175.119 1 temp/skin_09_60_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679003 130 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991142 965559.0 19.1408 0.346588 7 6.10352e-05 176.103 1 temp/skin_11_360_FH.mzML130 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679266 1343 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991142 839445.0 205.162 1.54869 4 0.000396729 256.17 1 temp/skin_04_600_UB.mzML1343 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 276 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991134 3003000.0 41.9502 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_05_1440_1.mzML276 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679139 118 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991129 7439750.0 17.4875 0.086647 7 1.52588e-05 176.103 1 temp/skin_04_0_OF.mzML118 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00005435779 191 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991127 5532670.0 28.5415 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML191 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991119 6302100.0 18.1133 0.0 7 0.0 176.103 1 temp/skin_04_0_FH.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 492 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991117 349464.0 75.8771 3.85248 10 0.00112915 293.098 1 temp/bld_plt2_05_360_1.mzML492 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 623 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991107 851201.0 95.0806 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_09_360_1.mzML623 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 795 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9911 313811.0 121.849 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML795 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 136 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9911 2221320.0 20.1204 0.75422 7 0.000137329 182.081 1 temp/skin_05_120_UB.mzML136 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 302 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991092 1041890.0 46.0019 4.47721 10 0.00131226 293.098 1 temp/bld_plt2_11_240_1.mzML302 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139550 104 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991091 579758.0 15.2605 1.46647 5 0.000228882 156.077 1 temp/derm_000092449.mzML104 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679266 1332 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991084 717899.0 205.616 0.476521 4 0.00012207 256.17 1 temp/bld_plt2_02_120_1.mzML1332 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679003 125 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991082 20621600.0 18.071 0.433235 7 7.62939e-05 176.103 1 temp/skin_09_480_OF.mzML125 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006678909 96 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991078 7844900.0 14.4572 0.522803 8 9.15527e-05 175.119 1 temp/skin_01_120_OF.mzML96 1 ARGININE ESI Orbitrap isolated MoNA MoNA:MoNA037126 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006678909 CCMSLIB00005435779 390 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991078 1228300.0 60.6663 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_11_0_1.mzML390 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010146873 135 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991076 533168.0 19.9774 1.32191 7 0.000198364 150.059 1 temp/skin_02_120_FH.mzML135 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00006679003 106 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991068 6511430.0 15.5379 0.0 7 0.0 176.103 1 temp/skin_10_1440_UB.mzML106 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679266 1315 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991067 586404.0 204.675 0.11913 4 3.05176e-05 256.17 1 temp/bld_plt1_11_90_1.mzML1315 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 319 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991067 2401410.0 48.8865 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_05_60_1.mzML319 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681786 1326 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991067 659471.0 205.187 1.90608 4 0.000488281 256.17 1 temp/skin_02_600_UB.mzML1326 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00005435779 285 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991067 2980380.0 43.7433 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_02_60_1.mzML285 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 194 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991062 4828930.0 29.5769 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_02_120_1.mzML194 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 177 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991053 6546910.0 26.6689 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_05_1440_1.mzML177 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 185 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991051 6497420.0 28.5865 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_trep_07_120_T3.mzML185 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000221742 124 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991048 5203520.0 18.407 5.63202 7 0.000991821 176.103 1 temp/skin_02_120_OF.mzML124 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00005435779 516 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991044 948183.0 80.0189 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_10_60_1.mzML516 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 622 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991033 931643.0 95.0864 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_03_360_1.mzML622 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 208 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991023 3886210.0 32.1586 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_07_90_1.mzML208 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 197 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991021 4724820.0 29.7237 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_11_600_1.mzML197 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99102 6696600.0 20.3182 1.50844 7 0.000274658 182.081 1 temp/skin_03_720_OF.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 300 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991019 663954.0 45.7566 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_03_240_1.mzML300 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 284 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991017 1022180.0 43.9229 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_10_240_1.mzML284 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678966 125 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991015 1089370.0 18.5181 0.472939 5 0.00012207 258.11 1 temp/bld_plt1_08_240_1.mzML125 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00003137613 136 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991013 3028710.0 20.0907 2.17886 7 0.000396729 182.081 1 temp/skin_11_240_OF.mzML136 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 188 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991009 5167700.0 28.7382 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_05_600_1.mzML188 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 298 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991008 848861.0 45.5735 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_05_360_1.mzML298 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 592 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991008 364218.0 91.1466 4.26896 10 0.00125122 293.098 1 temp/bld_plt2_01_1440_1.mzML592 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 285 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991007 1980010.0 43.8555 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML285 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135294 1142 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.991 2419860.0 178.282 3.47802 6 0.000595093 171.102 1 temp/skin_09_360_UB.mzML1142 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005435779 554 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990998 1096960.0 86.2395 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_10_360_1.mzML554 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010146873 133 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990991 1663750.0 19.4758 0.508429 7 7.62939e-05 150.058 1 temp/skin_07_360_OF.mzML133 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00005435779 201 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990991 2509400.0 30.2593 3.01951 10 0.00088501 293.098 1 temp/bld_plt2_05_360_1.mzML201 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 290 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990979 1327120.0 44.8423 4.47721 10 0.00131226 293.098 1 temp/bld_plt2_02_360_1.mzML290 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 187 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990979 3979900.0 28.8969 3.33187 10 0.000976562 293.098 1 temp/bld_plt2_07_480_1.mzML187 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 573 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990975 973430.0 89.435 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_04_240_1.mzML573 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 770 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990974 716191.0 119.645 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_05_480_1.mzML770 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 185 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990973 9669120.0 28.6515 3.01951 10 0.00088501 293.098 1 temp/bld_plt1_02_480_1.mzML185 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 479 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990972 1278050.0 74.0127 3.436 10 0.00100708 293.098 1 temp/bld_plt1_10_1440_1.mzML479 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 172 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990972 5782800.0 25.7352 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_11_30_1.mzML172 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 315 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990964 385614.0 48.7428 1.26476 8 0.000259399 205.097 1 temp/skin_10_600_UB.mzML315 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679266 1315 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990958 824527.0 204.016 0.595651 4 0.000152588 256.17 1 temp/bld_plt2_05_120_1.mzML1315 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 189 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990952 4976440.0 28.2114 3.436 10 0.00100708 293.098 1 temp/bld_plt1_10_0_1.mzML189 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 588 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990948 781238.0 90.2925 3.01951 10 0.00088501 293.098 1 temp/bld_plt1_07_120_1.mzML588 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 295 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990941 1981830.0 45.7411 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_07_30_1.mzML295 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 432 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990939 1253150.0 67.3523 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_11_1440_1.mzML432 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 512 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990937 1085600.0 79.3521 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_07_1440_1.mzML512 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135844 152 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990937 964178.0 22.3427 4.43928 7 0.00119019 268.104 1 temp/skin_10_90_UB.mzML152 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.103 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135844 CCMSLIB00005435779 396 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990934 1183040.0 61.4661 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_07_240_1.mzML396 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 423 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990933 1356070.0 64.4686 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_09_360_1.mzML423 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 114 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990929 10424100.0 17.0895 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_08_0_1.mzML114 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 126 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990929 31422400.0 18.6831 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_11_120_1.mzML126 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990928 3095760.0 20.1791 2.01125 7 0.000366211 182.081 1 temp/skin_09_360_UB.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 118 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990927 25251100.0 17.7164 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_05_240_1.mzML118 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 715 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990926 451434.0 112.484 1.25809 10 0.000366211 291.086 1 temp/skin_04_720_OF.mzML715 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679003 124 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990924 3445360.0 18.3491 0.173294 7 3.05176e-05 176.103 1 temp/skin_04_480_FH.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 112 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990924 7990460.0 16.9434 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_01_480_1.mzML112 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 183 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990918 5616700.0 28.2778 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_03_480_1.mzML183 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004684181 762 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990914 2531620.0 118.104 0.838723 12 0.000244141 291.086 1 temp/skin_07_120_UB.mzML762 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00005435779 522 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990913 1099310.0 79.7374 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_09_360_1.mzML522 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 200 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990912 3777770.0 30.2848 3.33187 10 0.000976562 293.098 1 temp/bld_plt2_08_60_1.mzML200 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 583 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990908 1050490.0 89.4349 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_08_30_1.mzML583 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 285 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990903 2440210.0 44.7281 3.436 10 0.00100708 293.098 1 temp/bld_plt2_03_30_1.mzML285 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 186 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990902 6032140.0 28.4647 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_04_240_1.mzML186 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 283 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990901 2546520.0 44.0102 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_05_600_1.mzML283 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 196 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990901 4133830.0 30.6221 2.70715 10 0.000793457 293.098 1 temp/bld_plt1_10_120_1.mzML196 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139550 102 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9909 947307.0 14.9625 0.0977645 5 1.52588e-05 156.077 1 temp/derm_000092376.mzML102 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00005435779 204 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990889 4426030.0 30.6679 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_10_600_1.mzML204 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 283 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990889 1861590.0 43.9575 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_11_90_1.mzML283 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 122 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990888 2291330.0 17.7788 1.00563 7 0.000183105 182.081 1 temp/skin_03_1440_FH.mzML122 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 813 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990884 724322.0 125.859 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_04_60_1.mzML813 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 543 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99088 1130170.0 84.8018 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_01_0_1.mzML543 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 124 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.990878 475414.0 18.5505 2.01207 12 0.000473022 235.092 1 temp/bld_plt1_05_1440_1.mzML124 1 CCMSLIB00006679139 120 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990875 3730600.0 17.3997 0.259941 7 4.57764e-05 176.103 1 temp/skin_08_90_OF.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006678577 141 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990872 749465.0 20.5639 0.747529 5 0.000152588 204.123 1 temp/bld_plt2_trep_07_120_T2.mzML141 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00005435779 319 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990868 1856410.0 49.5624 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_10_60_1.mzML319 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 490 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990868 890476.0 74.8254 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_09_120_1.mzML490 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2349 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990868 641038.0 363.791 2.64231 9 0.000793457 300.29 1 temp/skin_10_1440_OF.mzML2349 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 1.0 544310 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) 3.0 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 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990867 12799100.0 18.0795 0.346588 7 6.10352e-05 176.103 1 temp/skin_02_1440_UB.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679518 280 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990866 296702.0 43.3667 1.41356 7 0.000289917 205.097 1 temp/bld_plt2_03_60_1.mzML280 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 405 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990861 756273.0 62.5931 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_08_480_1.mzML405 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 247 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990855 3356530.0 39.1784 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_01_0_1.mzML247 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 132 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990852 11489900.0 19.9302 2.91539 10 0.000854492 293.098 1 temp/bld_plt1_04_600_1.mzML132 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990852 6272080.0 17.9749 0.433235 7 7.62939e-05 176.103 1 temp/skin_01_480_FH.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 391 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990847 867668.0 60.1497 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML391 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 519 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990847 1274390.0 79.1797 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_05_60_1.mzML519 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138270 111 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990846 4211100.0 16.4154 0.871338 8 0.000152588 175.119 1 temp/skin_10_90_FH.mzML111 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005435779 1061 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990844 457234.0 165.848 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_01_120_1.mzML1061 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 385 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99084 1738460.0 59.132 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_05_480_1.mzML385 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99084 20286200.0 18.1437 0.0 7 0.0 176.103 1 temp/skin_05_600_UB.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 311 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990838 1215680.0 48.125 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_01_240_1.mzML311 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 192 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990836 3758270.0 29.2683 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_09_0_1.mzML192 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 193 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990832 8605320.0 29.4845 3.01951 10 0.00088501 293.098 1 temp/bld_plt1_trep_10_120_T1.mzML193 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 275 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990816 2658770.0 43.3841 3.436 10 0.00100708 293.098 1 temp/bld_plt1_03_90_1.mzML275 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 116 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990815 13213800.0 17.1581 3.85248 10 0.00112915 293.098 1 temp/bld_plt2_02_1440_1.mzML116 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 379 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990814 1871280.0 58.9031 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_02_600_1.mzML379 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139550 203 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990812 312429.0 30.194 0.488822 5 7.62939e-05 156.077 1 temp/skin_02_720_FH.mzML203 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00005435779 293 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990809 1789260.0 46.0545 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_10_120_1.mzML293 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990777 2846420.0 14.3338 0.609937 8 0.000106812 175.119 1 temp/skin_08_120_UB.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00000205165 410 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99077 273896.0 63.5557 1.78555 7 0.000366211 205.097 1 temp/skin_07_30_FH.mzML410 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 193 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990755 3379480.0 29.2107 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_02_720_1.mzML193 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 575 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990754 907632.0 89.4308 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_05_480_1.mzML575 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 449 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990752 1315530.0 68.7412 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_09_60_1.mzML449 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1753 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990749 2605180.0 276.173 0.106651 11 3.05176e-05 286.144 1 temp/bld_plt2_trep_07_120_T2.mzML1753 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 183 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990748 3653090.0 28.4176 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_07_720_1.mzML183 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 307 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990743 1122430.0 47.953 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_07_0_1.mzML307 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 184 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990736 6662000.0 28.4886 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_01_120_1.mzML184 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 291 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99073 2690480.0 44.4801 3.436 10 0.00100708 293.098 1 temp/bld_plt1_07_120_1.mzML291 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990727 3883160.0 14.3326 0.958472 8 0.000167847 175.119 1 temp/skin_10_1440_FH.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005435779 394 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990723 1223430.0 61.481 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_10_120_1.mzML394 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 318 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990717 2102370.0 49.0368 3.436 10 0.00100708 293.098 1 temp/bld_plt1_07_1440_1.mzML318 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 284 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990706 312411.0 44.0832 1.78555 7 0.000366211 205.097 1 temp/bld_plt2_08_1440_1.mzML284 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005464134 121 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990706 457421.0 18.4193 3.67087 6 0.000595093 162.113 1 temp/bld_plt1_05_600_1.mzML121 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00005435779 837 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990704 690948.0 130.599 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_01_0_1.mzML837 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 307 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990699 198807.0 47.386 1.11597 7 0.000228882 205.097 1 temp/skin_02_480_UB.mzML307 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 575 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990691 854815.0 89.2525 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_10_1440_1.mzML575 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 270 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990685 186847.0 41.0001 1.78555 7 0.000366211 205.097 1 temp/skin_11_240_OF.mzML270 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 768 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990685 637123.0 119.673 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_02_600_1.mzML768 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 299 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990683 1463550.0 45.8078 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_08_60_1.mzML299 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 227 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99068 3913910.0 34.1636 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_03_360_1.mzML227 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005885081 122 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990674 2286710.0 18.224 0.086647 8 1.52588e-05 176.103 1 temp/skin_01_120_OF.mzML122 1 Citruline - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 176.103 0.0 1.0 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O InChI=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)/t4-/m0/s1 1.0 Positive GNPS-LIBRARY 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00005885081 CCMSLIB00010108592 165 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990674 5384980.0 25.0849 2.20495 7 0.000366211 166.086 1 temp/bld_plt2_09_720_1.mzML165 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005435779 300 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990663 1965210.0 46.0289 3.436 10 0.00100708 293.098 1 temp/bld_plt1_10_600_1.mzML300 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 113 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990663 9592420.0 17.1389 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_04_1440_1.mzML113 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 122 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990651 5305030.0 17.6733 0.259941 7 4.57764e-05 176.103 1 temp/skin_11_600_FH.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006681786 1393 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990649 1347900.0 204.747 2.14434 4 0.000549316 256.169 1 temp/diphen_calcurve_25ngmL_2_3.mzML1393 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00000205165 408 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990646 302680.0 62.9158 1.19037 7 0.000244141 205.097 1 temp/skin_10_600_FH.mzML408 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006679518 291 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99064 347090.0 44.3176 0.892775 7 0.000183105 205.097 1 temp/skin_07_240_UB.mzML291 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 190 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990638 4917680.0 28.8993 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_09_600_1.mzML190 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1332 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990636 781954.0 204.997 1.66782 4 0.000427246 256.17 1 temp/skin_08_720_OF.mzML1332 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 383 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990633 1452250.0 59.0093 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_07_600_1.mzML383 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 592 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990632 781608.0 91.3471 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_07_30_1.mzML592 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 223 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990628 4138490.0 33.9635 2.91539 10 0.000854492 293.098 1 temp/bld_plt1_11_120_1.mzML223 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 114 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990625 10764400.0 17.2385 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_10_30_1.mzML114 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135294 1171 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990622 2903650.0 178.195 3.1213 7 0.000534058 171.102 1 temp/skin_05_240_OF.mzML1171 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005435779 187 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990618 5941880.0 28.6106 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_07_600_1.mzML187 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 578 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990607 631764.0 89.3715 4.47721 10 0.00131226 293.098 1 temp/bld_plt1_02_0_1.mzML578 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1756 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990607 2534140.0 276.422 0.0 11 0.0 286.144 1 temp/bld_plt1_09_600_1.mzML1756 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 200 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990604 3795100.0 30.2964 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML200 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 720 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990603 813538.0 110.173 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_03_360_1.mzML720 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 215 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990599 3283580.0 32.7838 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_01_240_1.mzML215 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 122 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990596 228644.0 18.9986 1.17323 7 0.000213623 182.081 1 temp/bld_plt1_01_0_1.mzML122 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 285 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990594 1379590.0 43.8494 4.47721 10 0.00131226 293.098 1 temp/bld_plt2_05_0_1.mzML285 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 98 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99059 3707750.0 14.6582 0.0977645 4 1.52588e-05 156.077 1 temp/skin_07_1440_OF.mzML98 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679518 345 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99059 352023.0 52.7647 0.520785 7 0.000106812 205.097 1 temp/skin_09_1440_OF.mzML345 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135294 1156 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990587 1727500.0 178.958 2.6754 6 0.000457764 171.101 1 temp/skin_08_720_FH.mzML1156 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005435779 206 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990582 2435800.0 32.0556 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_01_480_1.mzML206 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1348 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990581 792936.0 205.41 1.42956 4 0.000366211 256.17 1 temp/skin_01_480_OF.mzML1348 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 322 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990576 2094230.0 49.1245 2.91539 10 0.000854492 293.098 1 temp/bld_plt1_11_120_1.mzML322 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 284 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990573 3270760.0 43.7214 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_04_240_1.mzML284 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 292 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990567 1718420.0 44.8498 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_05_30_1.mzML292 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 188 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990566 7399750.0 28.5184 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_02_600_1.mzML188 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 143 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990563 7820420.0 21.6082 2.39478 10 0.000701904 293.098 1 temp/bld_plt1_11_1440_1.mzML143 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 185 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99056 6689340.0 28.3995 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_08_30_1.mzML185 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 703 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99055 274651.0 107.124 0.733883 9 0.000213623 291.086 1 temp/skin_03_90_UB.mzML703 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679139 118 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990548 26683100.0 17.4526 0.433235 7 7.62939e-05 176.103 1 temp/skin_05_120_UB.mzML118 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00005435779 214 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990546 2423930.0 32.4516 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_trep_07_120_T2.mzML214 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 202 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990545 5242720.0 31.1692 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_07_240_1.mzML202 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 190 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990529 4704260.0 28.7911 3.436 10 0.00100708 293.098 1 temp/bld_plt1_01_720_1.mzML190 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2326 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990522 248903.0 362.643 2.64231 8 0.000793457 300.29 1 temp/skin_01_600_UB.mzML2326 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 1.0 544310 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) 3.0 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 CCMSLIB00010107223 1180 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990508 920766.0 179.784 0.161373 10 3.05176e-05 189.112 1 temp/skin_05_90_UB.mzML1180 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 116 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990507 9438420.0 17.2905 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_08_480_1.mzML116 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 194 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990505 3659990.0 29.1306 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_03_1440_1.mzML194 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 388 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990502 1301530.0 59.1968 2.91539 10 0.000854492 293.098 1 temp/bld_plt1_01_720_1.mzML388 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990499 18886800.0 18.2086 0.346588 7 6.10352e-05 176.103 1 temp/skin_03_30_UB.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990496 3001540.0 20.2066 2.01125 7 0.000366211 182.081 1 temp/skin_10_600_FH.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679266 1336 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990495 704647.0 205.286 1.31043 4 0.000335693 256.17 1 temp/skin_09_720_UB.mzML1336 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 196 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990485 4253740.0 29.4382 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_11_360_1.mzML196 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 709 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990478 748938.0 108.997 3.436 10 0.00100708 293.098 1 temp/bld_plt1_05_240_1.mzML709 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1176 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990475 819087.0 179.973 0.24206 10 4.57764e-05 189.112 1 temp/skin_09_480_FH.mzML1176 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679139 120 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990474 20111400.0 17.5129 0.173294 7 3.05176e-05 176.103 1 temp/skin_09_720_OF.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00013655151 129 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.99046 396040.0 19.2468 2.40151 13 0.000564575 235.093 1 temp/bld_plt1_trep_09_120_T3.mzML129 1 CCMSLIB00006679003 127 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990459 1073310.0 19.0098 0.0 7 0.0 176.103 1 temp/skin_05_1440_UB.mzML127 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 390 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990459 747776.0 59.379 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_09_30_1.mzML390 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 476 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990455 1263470.0 74.0358 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_01_60_1.mzML476 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 715 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990451 865568.0 109.637 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_05_60_1.mzML715 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 201 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99045 2230520.0 31.0079 3.436 10 0.00100708 293.098 1 temp/bld_plt2_09_240_1.mzML201 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 376 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990448 1566450.0 57.1595 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_05_1440_1.mzML376 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 488 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990448 666182.0 74.6651 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML488 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 346 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990443 1819490.0 54.3872 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_01_0_1.mzML346 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 953 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990439 643935.0 150.33 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_02_480_1.mzML953 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 292 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990429 1172400.0 44.2804 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_05_120_1.mzML292 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137232 127 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990429 810549.0 18.2095 7.20703 6 0.00131226 182.081 1 temp/skin_10_60_OF.mzML127 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00005435779 574 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990428 877299.0 89.2791 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_02_600_1.mzML574 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 282 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990427 2946870.0 43.7877 2.91539 10 0.000854492 293.098 1 temp/bld_plt1_02_600_1.mzML282 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 124 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.990427 546403.0 18.6241 1.94717 13 0.000457764 235.092 1 temp/bld_plt1_trep_09_120_T2.mzML124 1 CCMSLIB00005435779 200 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990421 4055180.0 30.2825 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_01_1440_1.mzML200 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 589 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99042 830816.0 90.0162 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_09_120_1.mzML589 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 419 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99042 1346300.0 64.2702 3.436 10 0.00100708 293.098 1 temp/bld_plt1_11_120_1.mzML419 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1797 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990416 562920.0 275.942 1.17316 10 0.000335693 286.144 1 temp/skin_04_60_FH.mzML1797 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 266 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990415 2683900.0 40.9683 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_11_30_1.mzML266 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 115 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990412 3784920.0 17.2285 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_trep_09_120_T1.mzML115 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 468 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990408 1076630.0 73.534 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_03_90_1.mzML468 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1173 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990407 848629.0 180.76 0.403433 10 7.62939e-05 189.112 1 temp/skin_05_360_UB.mzML1173 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 394 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990403 816769.0 61.154 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_03_120_1.mzML394 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 125 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99039 3722400.0 18.5183 0.259941 7 4.57764e-05 176.103 1 temp/skin_08_720_OF.mzML125 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 196 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990388 4943320.0 29.8547 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_07_240_1.mzML196 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 333 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99038 1731650.0 52.07 2.81127 10 0.000823975 293.098 1 temp/bld_plt1_11_1440_1.mzML333 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 962 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990368 556709.0 150.05 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_02_600_1.mzML962 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 119 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990365 4697070.0 17.4335 0.433235 7 7.62939e-05 176.103 1 temp/skin_08_480_OF.mzML119 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 521 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990362 798035.0 80.5914 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_04_600_1.mzML521 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 656 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99036 662962.0 101.707 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_11_30_1.mzML656 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 776 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990358 465455.0 120.229 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_09_1440_1.mzML776 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 372 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990358 1518810.0 58.4293 2.91539 10 0.000854492 293.098 1 temp/bld_plt1_03_90_1.mzML372 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 119 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99035 425759.0 17.7627 2.17886 7 0.000396729 182.081 1 temp/bld_plt1_trep_10_120_T1.mzML119 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00010111122 751 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990345 538504.0 117.554 0.524202 11 0.000152588 291.086 1 temp/skin_08_720_FH.mzML751 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111122 CCMSLIB00005435779 546 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990344 934992.0 83.9805 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_09_60_1.mzML546 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 281 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990334 2245390.0 43.2897 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_01_360_1.mzML281 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010108592 167 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990326 5584840.0 24.9164 2.66431 7 0.000442505 166.086 1 temp/bld_plt1_trep_10_120_T2.mzML167 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006681786 1315 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990323 587191.0 204.866 1.54869 4 0.000396729 256.17 1 temp/skin_08_1440_UB.mzML1315 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00005435779 219 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990321 5019160.0 33.5066 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_05_60_1.mzML219 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 194 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990317 4993880.0 29.6312 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML194 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 588 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990316 686490.0 90.837 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_11_480_1.mzML588 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1770 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990314 1962250.0 275.709 0.213302 11 6.10352e-05 286.144 1 temp/bld_plt2_07_720_1.mzML1770 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00003135294 1165 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990306 3200400.0 178.063 3.74556 6 0.000640869 171.102 1 temp/skin_03_60_UB.mzML1165 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005435779 392 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990304 462896.0 60.6313 3.436 10 0.00100708 293.098 1 temp/bld_plt2_05_360_1.mzML392 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005464201 164 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990301 605968.0 24.0935 1.92933 5 0.000320435 166.086 1 temp/skin_11_720_UB.mzML164 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00005435779 497 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990293 650563.0 76.1236 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML497 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 127 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990287 19144700.0 18.7274 2.81127 10 0.000823975 293.098 1 temp/bld_plt1_02_90_1.mzML127 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137365 1493 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990282 177595.0 235.675 1.66773 6 0.000320435 192.138 1 temp/derm_000092430.mzML1493 1 Spectral Match to Diethyltoluamide from NIST14 LC-ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 192.138 0.0 1.0 134623 O=C(N(CC)CC)c1cccc(C)c1 InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive GNPS-NIST14-MATCHES 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137365 CCMSLIB00005435779 825 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990282 591115.0 128.144 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_11_1440_1.mzML825 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 380 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99028 1266160.0 58.5209 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_01_360_1.mzML380 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 591 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990278 609853.0 91.0897 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_11_0_1.mzML591 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 297 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990272 1268580.0 45.9547 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_03_120_1.mzML297 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 291 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99027 1908430.0 45.0756 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_11_480_1.mzML291 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 180 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99027 7001040.0 28.2285 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_03_90_1.mzML180 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010108592 168 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99027 6109150.0 25.1883 2.11308 7 0.000350952 166.086 1 temp/bld_plt2_02_720_1.mzML168 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005435779 491 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990268 634698.0 75.3023 4.47721 10 0.00131226 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML491 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 522 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990265 1224930.0 79.733 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_03_360_1.mzML522 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 118 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990259 4225700.0 17.3927 0.346588 7 6.10352e-05 176.103 1 temp/skin_09_1440_UB.mzML118 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 405 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990259 373122.0 63.1275 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_trep_07_120_T2.mzML405 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 277 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990255 2348870.0 43.4294 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_03_480_1.mzML277 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 809 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990248 717238.0 124.191 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_05_240_1.mzML809 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 640 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990248 791270.0 100.059 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_01_0_1.mzML640 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 388 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990245 1199820.0 60.2526 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_11_480_1.mzML388 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 116 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990244 19102900.0 17.247 3.85248 10 0.00112915 293.098 1 temp/bld_plt2_07_0_1.mzML116 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 568 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990238 230489.0 89.3496 0.419362 8 0.00012207 291.086 1 temp/skin_02_1440_FH.mzML568 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679003 131 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990238 1766150.0 19.258 0.346588 7 6.10352e-05 176.103 1 temp/skin_02_720_OF.mzML131 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 130 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990235 23908300.0 19.0156 2.70715 10 0.000793457 293.098 1 temp/bld_plt1_03_360_1.mzML130 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 128 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990235 20536200.0 19.2225 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_10_60_1.mzML128 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 492 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990233 530320.0 76.3011 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_03_120_1.mzML492 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 386 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990227 1088300.0 59.1981 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML386 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 137 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990211 3188650.0 20.2456 1.67604 7 0.000305176 182.081 1 temp/skin_07_720_OF.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 197 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99021 4222300.0 30.1099 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_11_0_1.mzML197 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 202 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990206 2224780.0 30.9074 3.22775 10 0.000946045 293.098 1 temp/bld_plt2_trep_10_120_T3.mzML202 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 321 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990205 1260620.0 49.2514 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_02_90_1.mzML321 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 381 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990201 1716760.0 58.8039 2.91539 10 0.000854492 293.098 1 temp/bld_plt1_01_120_1.mzML381 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 112 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990194 9759250.0 17.0076 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_07_90_1.mzML112 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 368 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990194 461028.0 57.0906 1.19037 7 0.000244141 205.097 1 temp/skin_01_60_OF.mzML368 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679003 120 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990191 9929730.0 17.6451 0.779823 7 0.000137329 176.103 1 temp/skin_02_360_UB.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00000205165 390 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990185 373968.0 61.0841 0.892775 7 0.000183105 205.097 1 temp/skin_01_360_FH.mzML390 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00004684181 748 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990185 546269.0 118.133 0.524202 9 0.000152588 291.086 1 temp/skin_10_120_UB.mzML748 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00005435779 212 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990184 2770750.0 32.2224 3.436 10 0.00100708 293.098 1 temp/bld_plt2_09_480_1.mzML212 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 281 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990184 3906480.0 43.8897 3.436 10 0.00100708 293.098 1 temp/bld_plt1_02_480_1.mzML281 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 579 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990183 794400.0 88.9089 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_01_360_1.mzML579 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 192 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990177 3066620.0 29.6171 2.70715 10 0.000793457 293.098 1 temp/bld_plt2_03_60_1.mzML192 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000841613 1556 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990169 356150.0 237.279 2.5413 5 0.000488281 192.138 1 temp/skin_03_60_UB.mzML1556 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00005435779 320 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990163 1853510.0 49.2277 2.91539 10 0.000854492 293.098 1 temp/bld_plt1_09_360_1.mzML320 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 169 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990163 7738040.0 25.428 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_10_360_1.mzML169 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 192 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990158 4653340.0 29.3328 3.33187 10 0.000976562 293.098 1 temp/bld_plt2_04_360_1.mzML192 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 190 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990158 3786100.0 28.9592 3.85248 10 0.00112915 293.098 1 temp/bld_plt2_09_30_1.mzML190 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681997 140 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990151 378157.0 20.733 0.822282 4 0.000167847 204.123 1 temp/bld_plt2_trep_10_120_T1.mzML140 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032788 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681997 CCMSLIB00005435779 184 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990146 5691180.0 28.494 2.60303 10 0.000762939 293.098 1 temp/bld_plt1_01_60_1.mzML184 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990146 307174.0 17.2829 1.92745 7 0.000350952 182.081 1 temp/bld_plt2_09_90_1.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 186 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990145 4669530.0 28.7248 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_11_90_1.mzML186 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 125 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990142 1728120.0 18.6021 0.086647 7 1.52588e-05 176.103 1 temp/skin_11_90_UB.mzML125 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 473 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990138 855404.0 73.7879 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_03_480_1.mzML473 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010126885 142 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990137 310214.0 21.4051 0.684352 6 0.000106812 156.077 1 temp/bld_plt1_04_60_1.mzML142 1 L-histidine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 156.077 0.0 1.0 N[C@@H](Cc1cnc[nH]1)C(=O)O """InChI=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""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126885 CCMSLIB00006679003 127 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990136 7191420.0 18.6593 0.086647 7 1.52588e-05 176.103 1 temp/skin_02_720_UB.mzML127 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005464201 160 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990135 661292.0 23.5553 2.57244 5 0.000427246 166.086 1 temp/skin_11_240_FH.mzML160 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00005435779 662 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990133 719453.0 103.886 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_03_90_1.mzML662 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 385 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990132 1327400.0 59.431 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_09_600_1.mzML385 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 131 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.990131 309334.0 19.2328 2.92075 13 0.000686646 235.093 1 temp/bld_plt1_07_1440_1.mzML131 1 CCMSLIB00006679003 130 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990131 1479820.0 19.3523 0.259941 7 4.57764e-05 176.103 1 temp/skin_02_60_FH.mzML130 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 227 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99013 3007340.0 35.0825 3.436 10 0.00100708 293.098 1 temp/bld_plt1_04_600_1.mzML227 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 294 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99013 1148630.0 45.1258 4.37309 10 0.00128174 293.098 1 temp/bld_plt2_07_240_1.mzML294 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 210 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990129 3488330.0 32.3691 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_10_30_1.mzML210 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135294 1159 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990118 2597290.0 178.927 2.85376 6 0.000488281 171.101 1 temp/skin_04_1440_UB.mzML1159 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003137613 116 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990118 342784.0 17.4343 1.59224 7 0.000289917 182.081 1 temp/bld_plt1_09_60_1.mzML116 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 377 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990114 1345150.0 58.5762 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_03_480_1.mzML377 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 759 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990103 619508.0 118.817 1.25809 10 0.000366211 291.086 1 temp/skin_10_240_UB.mzML759 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 115 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990102 8349610.0 17.105 3.85248 10 0.00112915 293.098 1 temp/bld_plt2_09_480_1.mzML115 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005735401 152 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9901 1118070.0 22.2565 0.682964 7 0.000183105 268.104 1 temp/skin_10_30_UB.mzML152 1 Massbank:EQ330403 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005735401 CCMSLIB00010110167 166 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9901 491765.0 24.4521 2.57244 5 0.000427246 166.086 1 temp/skin_03_120_FH.mzML166 1 L-phenylalanine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010110167 CCMSLIB00005435779 308 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990098 1025510.0 47.2704 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_09_480_1.mzML308 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 195 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990097 2500250.0 30.0174 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_09_720_1.mzML195 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 620 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990091 670301.0 95.751 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_04_600_1.mzML620 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 868 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99009 647788.0 134.896 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_02_600_1.mzML868 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010108592 162 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990075 10360800.0 24.6469 1.74558 7 0.000289917 166.086 1 temp/bld_plt1_02_480_1.mzML162 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005435779 394 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990074 1319390.0 60.9692 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_07_30_1.mzML394 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 94 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990073 9118580.0 14.2373 0.293293 4 4.57764e-05 156.077 1 temp/skin_04_480_UB.mzML94 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 199 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990073 2998310.0 30.2491 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_09_90_1.mzML199 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 194 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990067 4481540.0 29.4165 3.01951 10 0.00088501 293.098 1 temp/bld_plt2_08_09_1.mzML194 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 472 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990065 1509890.0 74.2085 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_02_480_1.mzML472 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 391 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990063 1451350.0 60.1167 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_trep_10_120_T1.mzML391 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1149 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990056 630581.0 179.5 1.04892 10 0.000198364 189.112 1 temp/skin_08_60_UB.mzML1149 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005464134 121 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990053 915971.0 17.9937 3.85912 6 0.00062561 162.113 1 temp/bld_plt2_02_360_1.mzML121 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 162.112 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464134 CCMSLIB00005435779 306 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99005 1035890.0 47.2664 3.33187 10 0.000976562 293.098 1 temp/bld_plt2_04_1440_1.mzML306 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 193 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990046 4250040.0 28.8033 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_05_120_1.mzML193 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 379 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.99004 1532610.0 59.0517 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_02_0_1.mzML379 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990031 10406000.0 18.2489 0.346588 7 6.10352e-05 176.103 1 temp/skin_05_720_OF.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 213 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990029 3301250.0 32.2927 3.436 10 0.00100708 293.098 1 temp/bld_plt2_08_480_1.mzML213 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 113 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990028 6218880.0 16.7595 3.436 10 0.00100708 293.098 1 temp/bld_plt2_01_30_1.mzML113 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679257 167 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990025 5765580.0 25.1971 2.48057 6 0.000411987 166.086 1 temp/bld_plt1_trep_10_120_T3.mzML167 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00005435779 282 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990025 2967620.0 43.7203 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_01_120_1.mzML282 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 383 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990013 1517220.0 59.3348 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_01_600_1.mzML383 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 787 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990012 732004.0 120.067 0.838723 10 0.000244141 291.086 1 temp/skin_04_90_UB.mzML787 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679139 120 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990008 6321210.0 17.4704 0.173294 7 3.05176e-05 176.103 1 temp/skin_07_360_FH.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003136000 126 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990005 522804.0 18.4537 0.519882 6 9.15527e-05 176.103 1 temp/skin_08_1440_OF.mzML126 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00005435779 1063 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990004 506130.0 165.319 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_08_30_1.mzML1063 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 211 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.990004 2959170.0 32.1173 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_04_1440_1.mzML211 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 128 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989999 27700700.0 18.7668 3.436 10 0.00100708 293.098 1 temp/bld_plt1_07_1440_1.mzML128 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 304 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989996 314522.0 47.0477 0.892775 7 0.000183105 205.097 1 temp/skin_05_360_FH.mzML304 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 223 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989994 3361980.0 34.41 3.436 10 0.00100708 293.098 1 temp/bld_plt1_10_60_1.mzML223 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 283 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989991 3357290.0 43.7978 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_08_30_1.mzML283 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 151 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989989 172401.0 22.2651 1.3687 4 0.000213623 156.077 1 temp/bld_plt1_08_240_1.mzML151 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 201 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989987 2768570.0 30.5238 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_02_30_1.mzML201 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136025 2051 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989986 2734500.0 311.12 3.40977 6 0.0010376 304.3 1 temp/skin_11_0_OF.mzML2051 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005767848 1758 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989984 9908260.0 276.582 0.213302 11 6.10352e-05 286.144 1 temp/bld_plt2_04_360_1.mzML1758 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 323 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989983 1691190.0 50.2052 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_04_600_1.mzML323 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 192 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98998 2891200.0 29.0337 2.81127 10 0.000823975 293.098 1 temp/bld_plt1_08_240_1.mzML192 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1767 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989976 3950860.0 275.931 0.639907 11 0.000183105 286.144 1 temp/bld_plt2_01_480_1.mzML1767 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 190 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989973 4697370.0 28.9968 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML190 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 767 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989971 560231.0 117.069 0.943564 10 0.000274658 291.086 1 temp/skin_11_120_FH.mzML767 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 389 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989969 1509800.0 59.7665 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_07_120_1.mzML389 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1757 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989968 971309.0 276.739 0.746558 11 0.000213623 286.144 1 temp/bld_plt1_05_240_1.mzML1757 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679139 122 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989962 7551410.0 17.7221 0.086647 7 1.52588e-05 176.103 1 temp/skin_04_90_FH.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00005435779 201 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989961 4132170.0 30.1038 3.85248 10 0.00112915 293.098 1 temp/bld_plt2_10_720_1.mzML201 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 771 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989959 639292.0 119.812 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_01_120_1.mzML771 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 873 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989959 505518.0 134.329 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_01_360_1.mzML873 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 286 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989956 2168440.0 44.0831 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_09_600_1.mzML286 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 391 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989956 907125.0 60.985 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML391 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 587 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989955 525297.0 89.8159 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML587 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004684181 782 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989954 1089570.0 119.813 0.419362 11 0.00012207 291.086 1 temp/skin_11_60_UB.mzML782 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00005435779 286 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989951 2283650.0 43.8067 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_07_600_1.mzML286 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 481 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989945 1250320.0 73.8867 3.436 10 0.00100708 293.098 1 temp/bld_plt1_02_60_1.mzML481 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 420 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989943 1060200.0 64.5207 3.436 10 0.00100708 293.098 1 temp/bld_plt1_02_90_1.mzML420 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 784 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989942 1140380.0 117.619 1.15324 10 0.000335693 291.086 1 temp/skin_11_30_FH.mzML784 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 302 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989941 1002540.0 45.9924 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_05_90_1.mzML302 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 420 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989938 1346980.0 64.9203 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_04_60_1.mzML420 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 405 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989938 566398.0 62.2907 3.436 10 0.00100708 293.098 1 temp/bld_plt2_04_1440_1.mzML405 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1194 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989937 469966.0 185.89 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_05_60_1.mzML1194 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 299 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989936 2093610.0 46.4319 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_07_240_1.mzML299 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1156 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989928 1213010.0 179.597 0.645492 10 0.00012207 189.112 1 temp/skin_10_480_FH.mzML1156 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679003 128 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989924 2623890.0 18.9773 0.173294 7 3.05176e-05 176.103 1 temp/skin_11_360_OF.mzML128 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 190 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989918 6000590.0 29.0085 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_01_600_1.mzML190 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 190 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989917 4089210.0 28.6189 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_05_0_1.mzML190 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 284 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989902 2787280.0 43.679 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_08_600_1.mzML284 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 379 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989895 2321240.0 59.0766 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_02_480_1.mzML379 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1329 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989894 772083.0 204.996 1.66782 4 0.000427246 256.17 1 temp/skin_05_600_FH.mzML1329 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00000205165 297 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989894 267362.0 45.5802 1.19037 7 0.000244141 205.097 1 temp/skin_11_480_OF.mzML297 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 124 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989886 33294300.0 18.357 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_05_60_1.mzML124 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 194 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989883 4122380.0 29.5292 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_02_360_1.mzML194 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 295 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989882 1535960.0 45.5846 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_01_1440_1.mzML295 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 203 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989874 2563180.0 30.7549 3.33187 10 0.000976562 293.098 1 temp/bld_plt2_05_90_1.mzML203 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136025 2054 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989871 1311160.0 310.517 3.30949 6 0.00100708 304.3 1 temp/skin_11_240_FH.mzML2054 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005435779 493 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989868 921589.0 76.149 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_07_30_1.mzML493 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 482 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989861 436224.0 74.0773 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_05_0_1.mzML482 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 497 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989859 495689.0 75.9982 4.26896 10 0.00125122 293.098 1 temp/bld_plt2_08_60_1.mzML497 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 98 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989859 2419520.0 14.8972 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_blk_01.mzML98 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1296 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989852 450072.0 202.206 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_03_360_1.mzML1296 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1180 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989844 1078010.0 179.535 0.564806 10 0.000106812 189.112 1 temp/skin_03_360_OF.mzML1180 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 223 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989844 3785700.0 33.8848 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_07_1440_1.mzML223 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 570 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989842 1020300.0 87.6545 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_05_1440_1.mzML570 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 776 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989841 421191.0 119.749 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_11_90_1.mzML776 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 187 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989839 2628350.0 28.6887 3.436 10 0.00100708 293.098 1 temp/bld_plt2_10_240_1.mzML187 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 751 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989836 745095.0 116.704 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_10_360_1.mzML751 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 495 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989831 524863.0 76.0333 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_10_720_1.mzML495 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 124 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98983 7758500.0 18.3243 1.03976 7 0.000183105 176.103 1 temp/skin_11_240_OF.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 191 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989818 3369850.0 28.8637 3.85248 10 0.00112915 293.098 1 temp/bld_plt2_10_90_1.mzML191 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1751 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989815 7443520.0 276.065 0.213302 11 6.10352e-05 286.144 1 temp/bld_plt1_04_600_1.mzML1751 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 285 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989815 2491680.0 44.1537 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_01_600_1.mzML285 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 196 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989814 3092070.0 30.0723 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_04_0_1.mzML196 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 473 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98981 1293620.0 72.3878 3.436 10 0.00100708 293.098 1 temp/bld_plt1_05_1440_1.mzML473 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 186 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989809 5725900.0 29.0133 2.49891 10 0.000732422 293.098 1 temp/bld_plt1_09_1440_1.mzML186 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 478 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989809 1447460.0 74.267 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_05_480_1.mzML478 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 622 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989808 484191.0 94.2171 4.26896 10 0.00125122 293.098 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML622 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 757 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989808 619901.0 119.609 0.209681 10 6.10352e-05 291.086 1 temp/skin_10_120_OF.mzML757 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 196 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989804 2106700.0 29.9718 3.22775 10 0.000946045 293.098 1 temp/bld_plt2_trep_09_120_T2.mzML196 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 197 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9898 2217620.0 30.1739 3.436 10 0.00100708 293.098 1 temp/bld_plt2_trep_10_120_T2.mzML197 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679139 116 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989795 18169700.0 16.8939 0.433235 7 7.62939e-05 176.103 1 temp/skin_07_60_OF.mzML116 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00005435779 618 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989794 921700.0 94.3797 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_05_60_1.mzML618 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 224 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98979 3749200.0 34.7516 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_04_60_1.mzML224 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 95 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989789 10028800.0 14.3377 0.0 4 0.0 156.077 1 temp/skin_08_360_FH.mzML95 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 477 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989788 1005580.0 73.77 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_10_0_1.mzML477 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 127 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989761 913170.0 18.7196 0.433235 7 7.62939e-05 176.103 1 temp/skin_08_90_FH.mzML127 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005767848 1762 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989757 6058570.0 276.229 0.533256 11 0.000152588 286.144 1 temp/bld_plt2_04_1440_1.mzML1762 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 287 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989743 2811810.0 43.9707 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_05_480_1.mzML287 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1752 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989734 906140.0 276.04 0.106651 11 3.05176e-05 286.144 1 temp/bld_plt1_05_600_1.mzML1752 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 186 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989726 4921700.0 28.8341 3.436 10 0.00100708 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML186 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 214 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98972 3180830.0 32.2302 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_08_0_1.mzML214 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 397 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989712 892403.0 60.9873 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML397 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 713 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989709 779046.0 110.12 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_11_120_1.mzML713 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138424 2068 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989706 1619240.0 313.584 29.9869 4 0.00912476 304.3 1 temp/skin_11_30_OF.mzML2068 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005435779 581 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989704 963785.0 89.2867 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_08_600_1.mzML581 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010145054 119 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989703 593140.0 17.9778 0.897088 8 0.000152588 170.093 1 temp/bld_plt1_09_600_1.mzML119 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00005435779 1051 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9897 494686.0 165.853 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_02_480_1.mzML1051 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 678 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989694 581681.0 104.312 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_trep_07_120_T3.mzML678 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 205 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989694 2856740.0 30.6265 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_11_240_1.mzML205 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 235 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989688 3262660.0 36.8232 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_11_1440_1.mzML235 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1810 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989686 472905.0 276.514 0.746558 11 0.000213623 286.144 1 temp/skin_04_480_FH.mzML1810 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 299 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989685 671526.0 46.173 3.436 10 0.00100708 293.098 1 temp/bld_plt2_trep_10_120_T3.mzML299 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 115 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989683 197741.0 17.0694 2.17886 7 0.000396729 182.081 1 temp/derm_000092376.mzML115 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 485 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989681 931713.0 75.2461 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_11_600_1.mzML485 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1332 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989681 333878.0 205.27 0.476521 3 0.00012207 256.17 1 temp/bld_plt2_11_60_1.mzML1332 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 214 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989677 2455600.0 32.2632 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_02_1440_1.mzML214 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1150 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989677 646802.0 180.008 0.0 10 0.0 189.112 1 temp/skin_07_30_UB.mzML1150 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003136000 107 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989674 11625200.0 15.9345 0.0 6 0.0 176.103 1 temp/skin_10_600_OF.mzML107 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00005435779 286 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989668 910684.0 43.795 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_trep_10_120_T1.mzML286 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1060 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989668 522582.0 164.495 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_10_60_1.mzML1060 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 132 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.989664 303761.0 19.9867 2.66113 12 0.00062561 235.093 1 temp/bld_plt1_09_1440_1.mzML132 1 CCMSLIB00005435779 130 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989663 19345000.0 19.5728 2.91539 10 0.000854492 293.098 1 temp/bld_plt1_04_60_1.mzML130 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 106 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989662 24810500.0 15.5746 0.259941 7 4.57764e-05 176.103 1 temp/skin_07_90_OF.mzML106 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005767848 1736 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989657 8783210.0 275.863 0.213302 11 6.10352e-05 286.144 1 temp/bld_plt1_04_240_1.mzML1736 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005767133 1942 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989655 1088960.0 299.859 0.599465 3 0.000137329 229.086 1 temp/skin_10_30_FH.mzML1942 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00005435779 288 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989652 2163340.0 44.3434 3.436 10 0.00100708 293.098 1 temp/bld_plt1_09_120_1.mzML288 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 189 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989651 4790940.0 29.0788 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_09_120_1.mzML189 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135844 150 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989648 517462.0 22.3573 3.41483 7 0.000915527 268.104 1 temp/skin_04_0_FH.mzML150 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.103 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135844 CCMSLIB00006679003 118 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989645 19591000.0 17.2772 0.259941 7 4.57764e-05 176.103 1 temp/skin_02_60_UB.mzML118 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00000841613 1554 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989643 163133.0 237.861 0.794158 5 0.000152588 192.138 1 temp/skin_03_240_UB.mzML1554 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00005435779 223 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989629 2257740.0 34.028 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_02_90_1.mzML223 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 692 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989626 351932.0 106.71 0.943564 10 0.000274658 291.086 1 temp/skin_04_480_FH.mzML692 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679257 164 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989625 531418.0 24.3402 2.93993 5 0.000488281 166.086 1 temp/skin_08_240_FH.mzML164 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00005435779 504 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989623 385060.0 77.576 4.47721 10 0.00131226 293.098 1 temp/bld_plt2_08_0_1.mzML504 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 585 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989623 426999.0 89.7215 4.37309 10 0.00128174 293.098 1 temp/bld_plt2_09_30_1.mzML585 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 772 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989619 1064310.0 118.389 0.629043 10 0.000183105 291.086 1 temp/skin_11_1440_OF.mzML772 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 300 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989614 1515500.0 45.8264 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML300 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005883618 163 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989614 49760.4 23.9665 1.38655 9 0.000289917 209.092 1 temp/bld_plt1_10_600_1.mzML163 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00005435779 198 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989613 2778230.0 30.5453 3.22775 10 0.000946045 293.098 1 temp/bld_plt2_04_120_1.mzML198 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 293 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989608 1551610.0 45.0009 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML293 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1779 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989605 998712.0 276.174 0.106651 10 3.05176e-05 286.144 1 temp/bld_plt2_11_240_1.mzML1779 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679003 119 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989604 1977280.0 17.626 0.346588 7 6.10352e-05 176.103 1 temp/skin_08_0_UB.mzML119 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00010108592 213 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989594 3866200.0 32.3216 2.75618 7 0.000457764 166.086 1 temp/bld_plt1_trep_09_120_T2.mzML213 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005435779 490 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989591 871478.0 75.6085 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_11_480_1.mzML490 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 606 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989581 843385.0 94.5361 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_07_1440_1.mzML606 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679072 117 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989578 1552320.0 17.6777 3.48262 5 0.000564575 162.113 1 temp/bld_plt1_01_720_1.mzML117 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037054 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679072 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989571 1753450.0 14.4418 0.174268 8 3.05176e-05 175.119 1 temp/skin_08_240_UB.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005435779 670 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989566 839679.0 104.524 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_02_600_1.mzML670 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1755 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989558 510910.0 276.023 0.639907 11 0.000183105 286.144 1 temp/bld_plt1_09_120_1.mzML1755 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00013655151 125 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.989556 489727.0 18.7208 2.3366 12 0.000549316 235.093 1 temp/bld_plt2_10_30_1.mzML125 1 CCMSLIB00005435779 1061 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989555 465741.0 165.006 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_02_60_1.mzML1061 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 283 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98955 2580340.0 43.7808 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_trep_07_120_T3.mzML283 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 411 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989535 424614.0 63.1492 0.967173 7 0.000198364 205.097 1 temp/skin_08_600_UB.mzML411 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006681786 1319 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989535 880235.0 204.636 0.11913 4 3.05176e-05 256.17 1 temp/bld_plt1_07_240_1.mzML1319 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00005435779 382 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989535 1267840.0 59.0847 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_05_600_1.mzML382 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 324 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989534 2526220.0 49.2537 2.91539 10 0.000854492 293.098 1 temp/bld_plt1_03_360_1.mzML324 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 185 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98953 5485270.0 28.5826 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_02_0_1.mzML185 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 127 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989524 1317750.0 18.8304 0.259941 7 4.57764e-05 176.103 1 temp/skin_03_30_FH.mzML127 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679266 1391 ccms_peak/raw_data/diphen_calcurve_50ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989518 463933.0 204.436 1.42956 3 0.000366211 256.17 1 temp/diphen_calcurve_50ngmL_3.mzML1391 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 187 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989517 5357610.0 28.5861 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_10_1440_1.mzML187 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 125 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98951 22797600.0 18.8867 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_09_360_1.mzML125 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 582 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989506 754323.0 89.8753 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_09_600_1.mzML582 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 488 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989503 495809.0 74.9732 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_04_360_1.mzML488 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 960 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989499 525964.0 149.339 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_11_1440_1.mzML960 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 322 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989498 2284000.0 49.7655 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_04_60_1.mzML322 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000579884 1932 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98949 1108690.0 300.454 0.599465 5 0.000137329 229.086 1 temp/skin_10_0_UB.mzML1932 1 0081_Benzophenone-3 LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 229.086 0.0 1.0 3317081 COc1ccc(C(=O)c2ccccc2)c(O)c1 """InChI=1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3""" 1.0 Positive CASMI 229.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579884 CCMSLIB00005435779 190 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98949 3666410.0 28.6675 3.33187 10 0.000976562 293.098 1 temp/bld_plt2_11_60_1.mzML190 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1196 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98949 431259.0 185.026 4.58133 10 0.00134277 293.098 1 temp/bld_plt1_05_240_1.mzML1196 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 309 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98948 752758.0 47.7557 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_trep_07_120_T2.mzML309 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1749 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989478 4016700.0 275.824 0.639907 12 0.000183105 286.144 1 temp/bld_plt1_02_0_1.mzML1749 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 489 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989477 390364.0 75.1328 4.26896 10 0.00125122 293.098 1 temp/bld_plt2_02_360_1.mzML489 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 130 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989473 252075.0 18.9293 2.09506 7 0.00038147 182.081 1 temp/bld_plt2_03_240_1.mzML130 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679518 309 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989471 327680.0 46.7289 0.967173 8 0.000198364 205.097 1 temp/skin_03_360_FH.mzML309 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 598 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989465 489739.0 91.3106 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML598 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000841613 1486 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989462 294252.0 236.573 1.82656 5 0.000350952 192.138 1 temp/bld_plt1_10_0_1.mzML1486 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00005435779 497 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989455 403702.0 76.4318 4.68545 10 0.00137329 293.098 1 temp/bld_plt2_11_240_1.mzML497 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 383 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989449 648878.0 58.9385 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_05_0_1.mzML383 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 274 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989446 266026.0 42.1922 0.967173 7 0.000198364 205.097 1 temp/bld_plt1_11_30_1.mzML274 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003138270 97 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989439 2308720.0 14.3117 0.261401 8 4.57764e-05 175.119 1 temp/skin_08_60_UB.mzML97 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005435779 194 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989433 4377750.0 29.8367 2.91539 10 0.000854492 293.098 1 temp/bld_plt1_11_480_1.mzML194 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 197 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989432 5214790.0 30.3151 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_07_30_1.mzML197 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 252 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989431 2656390.0 38.3733 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_09_60_1.mzML252 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 759 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989431 840428.0 119.946 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_02_480_1.mzML759 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 305 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989429 1693520.0 47.428 3.22775 10 0.000946045 293.098 1 temp/bld_plt2_08_480_1.mzML305 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 358 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989426 365363.0 55.6046 1.41356 8 0.000289917 205.097 1 temp/skin_01_30_UB.mzML358 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005767848 1765 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989421 1581580.0 276.549 0.0 11 0.0 286.144 1 temp/bld_plt2_11_360_1.mzML1765 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 480 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989419 938659.0 73.695 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_01_360_1.mzML480 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 289 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989419 1740590.0 44.3419 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML289 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 726 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989415 749970.0 110.557 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_09_360_1.mzML726 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 213 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989414 4784860.0 32.9758 2.91539 10 0.000854492 293.098 1 temp/bld_plt1_05_240_1.mzML213 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679139 122 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989411 6419640.0 17.9287 0.346588 7 6.10352e-05 176.103 1 temp/skin_11_60_FH.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679850 713 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989411 486790.0 111.956 1.25809 10 0.000366211 291.086 1 temp/skin_02_480_UB.mzML713 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 529 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989409 1020910.0 82.4855 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_11_1440_1.mzML529 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1329 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989399 554486.0 204.595 1.1913 4 0.000305176 256.17 1 temp/bld_plt2_04_90_1.mzML1329 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00000205165 426 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989397 376113.0 64.8656 0.967173 7 0.000198364 205.097 1 temp/skin_03_720_OF.mzML426 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 1249 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989393 411843.0 194.818 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_11_1440_1.mzML1249 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 285 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989388 1284750.0 43.9037 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_11_60_1.mzML285 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1756 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989387 5088340.0 275.94 0.0 12 0.0 286.144 1 temp/bld_plt2_02_360_1.mzML1756 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 568 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98938 1094100.0 89.4502 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_02_480_1.mzML568 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 688 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98938 421443.0 105.043 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_08_240_1.mzML688 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 288 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989379 1464790.0 44.108 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_09_30_1.mzML288 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 419 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989379 1567620.0 64.0392 2.91539 10 0.000854492 293.098 1 temp/bld_plt1_05_60_1.mzML419 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1324 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989376 924365.0 204.842 0.833911 4 0.000213623 256.17 1 temp/bld_plt1_trep_07_120_T2.mzML1324 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 121 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989374 15685100.0 18.245 3.436 10 0.00100708 293.098 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML121 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 290 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989373 215067.0 44.5541 1.78555 7 0.000366211 205.097 1 temp/bld_plt2_02_30_1.mzML290 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 296 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989371 716471.0 45.3439 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_trep_09_120_T3.mzML296 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 487 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989358 843553.0 74.3494 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML487 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 669 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989354 851720.0 104.601 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_04_240_1.mzML669 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 214 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989354 1914930.0 32.7719 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_trep_09_120_T1.mzML214 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 489 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989349 383730.0 75.1658 4.47721 10 0.00131226 293.098 1 temp/bld_plt2_05_30_1.mzML489 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 203 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989342 2288570.0 30.6341 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_03_240_1.mzML203 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679139 120 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989342 16329200.0 17.4618 0.173294 7 3.05176e-05 176.103 1 temp/skin_07_240_UB.mzML120 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00005435779 203 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98933 3838830.0 30.6147 3.85248 10 0.00112915 293.098 1 temp/bld_plt2_03_120_1.mzML203 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 297 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989328 784021.0 45.8251 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_02_30_1.mzML297 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1196 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989327 410051.0 186.808 3.436 10 0.00100708 293.098 1 temp/bld_plt1_04_60_1.mzML1196 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678967 120 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989323 642129.0 17.845 2.6355 5 0.000427246 162.112 1 temp/bld_plt1_10_120_1.mzML120 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037442 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678967 CCMSLIB00006679003 119 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989321 5956000.0 17.328 0.606529 7 0.000106812 176.103 1 temp/skin_04_1440_OF.mzML119 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 386 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989315 981025.0 59.5376 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML386 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1768 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98931 446550.0 276.46 0.213302 10 6.10352e-05 286.144 1 temp/bld_plt2_08_60_1.mzML1768 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 779 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989302 598655.0 120.053 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_01_600_1.mzML779 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 280 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989297 2011580.0 43.9465 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_02_0_1.mzML280 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679186 162 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989297 362281.0 24.1492 2.75618 6 0.000457764 166.086 1 temp/skin_01_600_FH.mzML162 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00005435779 1068 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989295 403448.0 166.514 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_11_600_1.mzML1068 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005464298 137 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98928 318216.0 20.3784 0.782116 6 0.00012207 156.077 1 temp/skin_11_90_FH.mzML137 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00005435779 420 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989279 716132.0 63.831 4.16484 10 0.0012207 293.098 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML420 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989277 2551020.0 14.3226 0.697071 8 0.00012207 175.119 1 temp/skin_08_480_UB.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00000205165 326 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989277 492055.0 50.8545 1.11597 7 0.000228882 205.097 1 temp/skin_07_120_FH.mzML326 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003138556 2300 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989272 126663.0 362.482 2.64231 8 0.000793457 300.29 1 temp/derm_000092421.mzML2300 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00005435779 399 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989265 1373180.0 61.1815 3.436 10 0.00100708 293.098 1 temp/bld_plt1_10_600_1.mzML399 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 102 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989262 18215500.0 15.0354 0.684352 4 0.000106812 156.077 1 temp/skin_02_720_UB.mzML102 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005767848 1739 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98926 7013170.0 275.906 0.426604 11 0.00012207 286.144 1 temp/bld_plt2_04_720_1.mzML1739 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 573 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989255 781465.0 88.9166 3.436 10 0.00100708 293.098 1 temp/bld_plt1_10_0_1.mzML573 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 298 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989241 1437550.0 45.7084 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_10_720_1.mzML298 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 308 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98924 1136220.0 47.3682 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_01_30_1.mzML308 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 129 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989235 953848.0 19.2187 0.519882 7 9.15527e-05 176.103 1 temp/skin_08_0_FH.mzML129 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 190 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989234 32176700.0 29.3066 3.12363 10 0.000915527 293.098 1 temp/bld_plt2_03_30_1.mzML190 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 292 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989232 1392180.0 44.7359 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_04_360_1.mzML292 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 315 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989216 231484.0 49.301 0.892775 7 0.000183105 205.097 1 temp/skin_07_1440_UB.mzML315 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 287 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989216 735515.0 44.2732 4.47721 10 0.00131226 293.098 1 temp/bld_plt2_10_90_1.mzML287 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 293 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989206 2547420.0 44.8314 3.436 10 0.00100708 293.098 1 temp/bld_plt1_trep_10_120_T1.mzML293 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 774 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989202 504985.0 119.47 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_trep_07_120_T3.mzML774 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138270 96 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989196 917657.0 14.3927 0.174268 8 3.05176e-05 175.119 1 temp/derm_000092456.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005435779 626 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989192 715127.0 97.6852 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_11_1440_1.mzML626 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 578 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989192 1030540.0 89.1839 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_02_60_1.mzML578 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 518 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98919 1151340.0 80.0716 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_04_60_1.mzML518 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 617 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989183 916628.0 95.2633 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_04_60_1.mzML617 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 221 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98918 3534260.0 34.1033 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_09_360_1.mzML221 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 975 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989175 402610.0 150.685 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_01_600_1.mzML975 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136000 130 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989172 1044880.0 19.3099 0.259941 6 4.57764e-05 176.103 1 temp/skin_11_90_FH.mzML130 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00005435779 967 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989168 418572.0 150.025 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_03_480_1.mzML967 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005464201 162 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989165 446793.0 23.9583 2.20495 5 0.000366211 166.086 1 temp/skin_04_120_OF.mzML162 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00003137613 121 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989162 256826.0 17.9314 2.09506 7 0.00038147 182.081 1 temp/bld_plt2_09_240_1.mzML121 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003137613 137 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989162 4736770.0 20.4275 1.84365 7 0.000335693 182.081 1 temp/skin_03_720_FH.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 494 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989159 867609.0 76.7401 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_10_120_1.mzML494 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 488 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989153 382176.0 75.5608 4.68545 10 0.00137329 293.098 1 temp/bld_plt2_04_720_1.mzML488 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681997 139 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989134 410638.0 20.7908 0.52327 4 0.000106812 204.123 1 temp/bld_plt2_07_480_1.mzML139 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032788 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681997 CCMSLIB00005435779 483 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989132 998368.0 74.3577 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_05_600_1.mzML483 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 511 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989127 1069860.0 78.5731 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_05_240_1.mzML511 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 910 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989121 689332.0 140.068 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_05_60_1.mzML910 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681786 1331 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989119 575645.0 205.429 0.833911 4 0.000213623 256.17 1 temp/skin_07_720_UB.mzML1331 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00000205165 297 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989117 272611.0 45.674 0.967173 7 0.000198364 205.097 1 temp/skin_04_360_UB.mzML297 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 183 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989116 4721110.0 28.15 2.81127 10 0.000823975 293.098 1 temp/bld_plt1_01_360_1.mzML183 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 288 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989115 1079360.0 44.7713 3.12363 10 0.000915527 293.098 1 temp/bld_plt2_08_09_1.mzML288 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1339 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989115 365631.0 210.202 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_01_0_1.mzML1339 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 190 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989115 4292840.0 28.8551 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_03_720_1.mzML190 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 312 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989114 2453080.0 48.2062 3.01951 10 0.00088501 293.098 1 temp/bld_plt1_05_240_1.mzML312 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 387 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989114 736084.0 59.7907 3.22775 10 0.000946045 293.098 1 temp/bld_plt2_04_360_1.mzML387 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679420 1548 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989113 3124680.0 237.821 0.421313 4 7.62939e-05 181.086 1 temp/skin_07_0_UB.mzML1548 1 PROPYLPARABEN ESI Orbitrap isolated MoNA MoNA:MoNA037480 M+H 181.086 0.0 1.0 CCCOC(=O)C1=CC=C(C=C1)O """InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3""" 3.0 positive MONA 181.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O3 QELSKZZBTMNZEB-UHFFFAOYSA-N QELSKZZBTMNZEB Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679420 CCMSLIB00005435779 389 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989106 948602.0 59.9964 2.91539 10 0.000854492 293.098 1 temp/bld_plt2_02_120_1.mzML389 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679139 119 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989105 7733350.0 17.9214 0.346588 7 6.10352e-05 176.103 1 temp/skin_04_30_OF.mzML119 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00005435779 579 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989104 691067.0 89.1561 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_trep_07_120_T3.mzML579 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1765 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989101 1019570.0 276.341 0.213302 12 6.10352e-05 286.144 1 temp/bld_plt2_05_0_1.mzML1765 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00000205165 287 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9891 124053.0 42.8424 1.71115 7 0.000350952 205.097 1 temp/skin_10_720_UB.mzML287 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006679850 739 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989099 480820.0 114.605 0.314521 10 9.15527e-05 291.086 1 temp/skin_05_1440_UB.mzML739 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 672 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989098 812050.0 104.495 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_01_120_1.mzML672 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 382 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989094 1080160.0 58.8911 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML382 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1059 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989084 510041.0 164.633 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_05_1440_1.mzML1059 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 406 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989074 578066.0 62.3962 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_08_0_1.mzML406 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1347 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989073 442936.0 205.266 1.42956 4 0.000366211 256.17 1 temp/skin_03_600_UB.mzML1347 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679657 97 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989066 9187510.0 14.32 0.87988 4 0.000137329 156.077 1 temp/skin_03_480_UB.mzML97 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005767848 1745 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989064 906886.0 275.839 0.213302 10 6.10352e-05 286.144 1 temp/bld_plt2_08_0_1.mzML1745 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 261 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989063 3028830.0 40.6679 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_10_360_1.mzML261 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 739 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989051 645514.0 114.473 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_09_60_1.mzML739 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 379 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989047 1214840.0 59.0372 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_11_90_1.mzML379 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 292 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989046 1469860.0 44.6275 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_11_360_1.mzML292 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1767 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989039 6028270.0 276.329 0.0 11 0.0 286.144 1 temp/bld_plt2_02_120_1.mzML1767 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00013655151 122 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.989034 522409.0 18.3556 2.72604 12 0.000640869 235.093 1 temp/bld_plt1_08_30_1.mzML122 1 CCMSLIB00005767848 1766 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989025 1198020.0 276.121 0.106651 11 3.05176e-05 286.144 1 temp/bld_plt1_trep_07_120_T2.mzML1766 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 480 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989019 825983.0 74.0778 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML480 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 138 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98901 3332750.0 20.5852 1.67604 7 0.000305176 182.081 1 temp/skin_08_480_FH.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 193 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989005 8581650.0 29.6155 3.436 10 0.00100708 293.098 1 temp/bld_plt2_05_30_1.mzML193 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 522 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.989002 640305.0 79.6835 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_02_90_1.mzML522 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 100 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988995 9045000.0 14.6298 0.391058 4 6.10352e-05 156.077 1 temp/skin_04_240_UB.mzML100 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010107223 1153 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988994 619339.0 180.033 0.161373 10 3.05176e-05 189.112 1 temp/skin_02_360_UB.mzML1153 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679971 768 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988975 522043.0 116.612 0.838723 9 0.000244141 291.086 1 temp/skin_11_60_OF.mzML768 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679003 123 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988972 3543130.0 18.2318 0.259941 7 4.57764e-05 176.103 1 temp/skin_01_480_OF.mzML123 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00010107223 1156 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988968 670800.0 180.024 0.726179 10 0.000137329 189.112 1 temp/skin_08_1440_FH.mzML1156 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000842046 1556 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988966 365881.0 236.91 1.66773 6 0.000320435 192.138 1 temp/skin_03_0_UB.mzML1556 1 MassbankEU:SM879706 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842046 CCMSLIB00000222069 706 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988965 443765.0 112.602 2.30648 9 0.000671387 291.086 1 temp/skin_10_90_UB.mzML706 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00005767848 1746 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988956 1415150.0 276.424 0.106651 12 3.05176e-05 286.144 1 temp/bld_plt1_10_1440_1.mzML1746 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 816 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988954 670189.0 125.898 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_10_60_1.mzML816 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 491 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988953 465385.0 75.8922 4.47721 10 0.00131226 293.098 1 temp/bld_plt2_01_1440_1.mzML491 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010108592 163 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988947 4538600.0 24.7945 1.83746 7 0.000305176 166.086 1 temp/bld_plt2_trep_10_120_T2.mzML163 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005435779 715 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988939 758811.0 110.778 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_10_60_1.mzML715 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 749 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988936 569960.0 116.56 1.25809 9 0.000366211 291.086 1 temp/skin_10_120_FH.mzML749 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 212 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988935 3003010.0 32.2388 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_01_30_1.mzML212 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 767 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988933 647400.0 119.773 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_04_240_1.mzML767 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 883 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988929 366183.0 134.903 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML883 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678689 136 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988924 519779.0 20.172 2.1354 7 0.000320435 150.058 1 temp/skin_01_480_OF.mzML136 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA038653 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678689 CCMSLIB00003140174 1754 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988917 1179010.0 276.461 3.3062 10 0.000946045 286.144 1 temp/bld_plt2_05_120_1.mzML1754 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00005435779 106 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988917 898900.0 16.2617 3.85248 10 0.00112915 293.098 1 temp/bld_plt2_blk_04.mzML106 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 95 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988912 10075900.0 14.3775 0.0977645 4 1.52588e-05 156.077 1 temp/skin_03_720_UB.mzML95 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005767848 1753 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988908 2314730.0 275.667 0.426604 11 0.00012207 286.144 1 temp/bld_plt1_07_240_1.mzML1753 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 576 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988897 420561.0 89.2873 4.26896 10 0.00125122 293.098 1 temp/bld_plt2_08_360_1.mzML576 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 751 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988896 860943.0 116.765 0.733883 10 0.000213623 291.086 1 temp/skin_04_720_FH.mzML751 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00003137613 117 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988881 306166.0 17.5858 2.09506 7 0.00038147 182.081 1 temp/bld_plt1_09_120_1.mzML117 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 283 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988876 2073700.0 43.9778 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_08_360_1.mzML283 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000222069 782 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988869 281790.0 121.819 2.621 9 0.000762939 291.086 1 temp/skin_05_120_FH.mzML782 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00005435779 1169 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988866 304580.0 181.025 4.58133 10 0.00134277 293.098 1 temp/bld_plt1_05_600_1.mzML1169 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 587 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988864 353221.0 90.3394 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_03_30_1.mzML587 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1743 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988858 789811.0 276.828 0.319953 11 9.15527e-05 286.144 1 temp/bld_plt1_07_1440_1.mzML1743 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 779 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988854 576116.0 120.996 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_11_600_1.mzML779 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2344 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98885 3072950.0 364.236 2.74394 9 0.000823975 300.29 1 temp/skin_10_30_OF.mzML2344 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 1.0 544310 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) 3.0 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 CCMSLIB00003139550 100 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988849 837026.0 14.9635 0.488822 5 7.62939e-05 156.077 1 temp/derm_000092450.mzML100 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006679850 774 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988843 625909.0 120.285 0.314521 10 9.15527e-05 291.086 1 temp/skin_10_1440_UB.mzML774 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 292 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988841 1730670.0 44.9334 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_02_120_1.mzML292 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134625 701 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988838 237743.0 108.624 0.10484 8 3.05176e-05 291.086 1 temp/skin_04_60_FH.mzML701 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00006679850 792 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988838 920205.0 126.022 0.943564 11 0.000274658 291.086 1 temp/skin_04_1440_OF.mzML792 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679657 94 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988837 4393380.0 14.046 0.0977645 4 1.52588e-05 156.077 1 temp/skin_08_600_UB.mzML94 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679971 754 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988837 546535.0 114.954 1.57261 9 0.000457764 291.086 1 temp/skin_11_480_FH.mzML754 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679003 126 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988832 1087910.0 18.9226 0.693176 7 0.00012207 176.103 1 temp/skin_03_60_FH.mzML126 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 456 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98883 1229810.0 70.9743 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_10_360_1.mzML456 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 479 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988808 939508.0 74.4806 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_01_600_1.mzML479 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 887 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988805 321756.0 135.888 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_08_240_1.mzML887 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 481 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9888 908179.0 74.6959 4.58133 10 0.00134277 293.098 1 temp/bld_plt1_09_600_1.mzML481 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 488 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988799 645688.0 74.6705 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_08_240_1.mzML488 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681997 142 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988775 457799.0 20.9922 0.299012 4 6.10352e-05 204.123 1 temp/bld_plt1_02_60_1.mzML142 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032788 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681997 CCMSLIB00005435779 558 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988771 863642.0 86.5828 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_11_30_1.mzML558 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2362 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988763 825270.0 363.472 2.84557 9 0.000854492 300.29 1 temp/skin_10_480_OF.mzML2362 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 1.0 544310 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) 3.0 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 CCMSLIB00006679003 129 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988753 1407220.0 18.8908 0.779823 7 0.000137329 176.103 1 temp/skin_11_480_FH.mzML129 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00000222069 696 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988752 363006.0 106.639 2.621 9 0.000762939 291.086 1 temp/skin_03_480_UB.mzML696 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00013655151 122 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.988708 398784.0 18.5521 2.66113 12 0.00062561 235.093 1 temp/bld_plt1_02_0_1.mzML122 1 CCMSLIB00005767848 1816 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988699 241430.0 274.897 0.639907 10 0.000183105 286.144 1 temp/skin_01_600_OF.mzML1816 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679657 97 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988693 4613720.0 14.3956 0.782116 4 0.00012207 156.077 1 temp/skin_08_30_FH.mzML97 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005767848 1770 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988691 5859410.0 275.745 0.533256 11 0.000152588 286.144 1 temp/bld_plt2_01_30_1.mzML1770 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679003 114 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98869 9539810.0 17.3265 0.259941 7 4.57764e-05 176.103 1 temp/skin_01_360_OF.mzML114 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 985 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988688 375911.0 150.362 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_01_720_1.mzML985 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 796 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988684 582913.0 122.084 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_10_600_1.mzML796 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1353 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988681 377647.0 205.589 2.14434 4 0.000549316 256.169 1 temp/skin_03_1440_FH.mzML1353 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679003 126 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98867 3391910.0 18.3132 0.086647 7 1.52588e-05 176.103 1 temp/skin_07_720_FH.mzML126 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005767848 1771 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988667 910268.0 276.349 0.213302 11 6.10352e-05 286.144 1 temp/bld_plt2_05_360_1.mzML1771 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 485 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988656 970218.0 74.4214 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_01_720_1.mzML485 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005716772 368 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988655 467533.0 55.7219 1.63675 8 0.000335693 205.097 1 temp/skin_09_90_OF_20200811221253.mzML368 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00005435779 489 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988642 908818.0 75.794 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_11_0_1.mzML489 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1211 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988638 315434.0 186.023 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_02_90_1.mzML1211 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 396 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988638 766311.0 60.719 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_08_60_1.mzML396 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 784 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988637 333890.0 120.338 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML784 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134625 755 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988635 378965.0 113.935 0.629043 8 0.000183105 291.086 1 temp/skin_11_1440_UB.mzML755 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00005435779 1152 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988621 419012.0 179.677 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_11_1440_1.mzML1152 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678577 140 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98862 431388.0 20.6519 0.52327 5 0.000106812 204.123 1 temp/bld_plt2_trep_10_120_T3.mzML140 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00005435779 771 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988595 725363.0 119.45 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_02_60_1.mzML771 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135371 164 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988593 5792630.0 24.9025 20.3043 7 0.00337219 166.086 1 temp/bld_plt1_02_0_1.mzML164 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00006679971 747 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988591 426375.0 113.984 1.15324 9 0.000335693 291.086 1 temp/skin_11_720_FH.mzML747 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 380 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988585 921489.0 59.101 3.436 10 0.00100708 293.098 1 temp/bld_plt2_08_360_1.mzML380 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135844 150 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988568 766348.0 22.3826 4.0978 8 0.00109863 268.104 1 temp/skin_01_60_UB.mzML150 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.103 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135844 CCMSLIB00006679139 126 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988563 3270930.0 18.5991 0.086647 7 1.52588e-05 176.103 1 temp/skin_11_0_OF.mzML126 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00005435779 288 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98856 1587720.0 45.1349 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_04_720_1.mzML288 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678577 133 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988546 445815.0 20.1623 0.747529 5 0.000152588 204.123 1 temp/bld_plt2_trep_10_120_T2.mzML133 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00006679971 928 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988538 382687.0 141.577 1.0484 8 0.000305176 291.086 1 temp/skin_03_360_OF.mzML928 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 688 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988535 596188.0 105.271 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_09_120_1.mzML688 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 782 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988528 372228.0 121.491 0.209681 9 6.10352e-05 291.086 1 temp/skin_03_30_OF.mzML782 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679657 204 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988523 129562.0 30.7272 0.391058 4 6.10352e-05 156.077 1 temp/bld_plt2_11_360_1.mzML204 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679003 132 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988519 2105430.0 19.5965 1.03976 7 0.000183105 176.103 1 temp/skin_11_60_OF.mzML132 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00003140174 1735 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988519 2699070.0 275.562 3.09289 10 0.00088501 286.144 1 temp/bld_plt1_trep_07_120_T3.mzML1735 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00000205165 334 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988517 241027.0 50.6109 0.669581 7 0.000137329 205.097 1 temp/skin_09_600_OF.mzML334 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006679657 101 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988517 13385100.0 14.8747 0.195529 4 3.05176e-05 156.077 1 temp/skin_08_600_FH.mzML101 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 789 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988503 550667.0 121.167 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_trep_10_120_T1.mzML789 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 872 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988501 691207.0 134.83 4.58133 10 0.00134277 293.098 1 temp/bld_plt1_05_480_1.mzML872 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 97 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988494 10591800.0 14.315 0.0 4 0.0 156.077 1 temp/skin_01_600_OF.mzML97 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005767848 1752 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988487 2160930.0 276.649 0.426604 12 0.00012207 286.144 1 temp/bld_plt1_07_600_1.mzML1752 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 784 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988479 612958.0 120.785 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_07_120_1.mzML784 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 124 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988477 2031120.0 18.2093 1.3687 4 0.000213623 156.077 1 temp/skin_03_30_OF.mzML124 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005464429 158 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988477 74932.2 23.6647 1.09465 8 0.000228882 209.092 1 temp/bld_plt2_10_30_1.mzML158 1 KYNURENINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 209.092 208.085 1.0 343-65-7 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 1.0 Positive GNPS-MSMLS 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464429 CCMSLIB00010108593 161 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98845 554918.0 23.7755 3.0318 6 0.00050354 166.087 1 temp/skin_04_600_OF.mzML161 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005435779 962 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988446 558583.0 150.111 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_04_240_1.mzML962 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 407 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988442 368736.0 63.0345 1.26476 7 0.000259399 205.097 1 temp/skin_02_480_UB.mzML407 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 291 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988442 932569.0 45.316 4.26896 10 0.00125122 293.098 1 temp/bld_plt2_04_0_1.mzML291 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1254 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98844 339279.0 194.96 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_01_360_1.mzML1254 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 133 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.988436 417492.0 19.7073 2.53132 12 0.000595093 235.093 1 temp/bld_plt2_02_720_1.mzML133 1 CCMSLIB00003135625 639 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988431 285327.0 98.1043 1.25809 8 0.000366211 291.086 1 temp/skin_02_720_UB.mzML639 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005767848 1777 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988426 288336.0 276.718 0.533256 10 0.000152588 286.144 1 temp/bld_plt2_03_240_1.mzML1777 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 768 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988425 611289.0 119.556 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_10_1440_1.mzML768 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 407 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988424 234498.0 63.8458 0.446387 7 9.15527e-05 205.097 1 temp/skin_01_90_UB.mzML407 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003136000 104 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98842 17233100.0 15.5954 0.346588 6 6.10352e-05 176.103 1 temp/skin_10_360_OF.mzML104 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00010107223 1165 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988419 558158.0 179.647 0.24206 10 4.57764e-05 189.112 1 temp/skin_02_360_FH.mzML1165 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006681325 128 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988416 788892.0 18.3628 0.596529 9 0.000106812 179.055 1 temp/skin_10_60_OF.mzML128 1 """GLUCONO-1,5-LACTONE""" ESI qTof isolated MoNA MoNA:MoNA032318 M+H 179.055 0.0 1.0 C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O """InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1""" 3.0 positive MONA 179.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H10O6 PHOQVHQSTUBQQK-SQOUGZDYSA-N PHOQVHQSTUBQQK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681325 CCMSLIB00000207588 1940 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988414 700567.0 300.251 1.06572 5 0.000244141 229.086 1 temp/skin_10_1440_UB.mzML1940 1 Massbank:EA023004 Benzophenone-3|2-Hydroxy-4-methoxybenzophenone|(2-hydroxy-4-methoxy-phenyl)-phenyl-methanone ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 229.086 0.0 1.0 131-57-7 c1(C(c2ccccc2)=O)c(cc(OC)cc1)O 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207588 CCMSLIB00005435779 599 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988413 283631.0 93.4703 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_07_0_1.mzML599 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 478 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988412 1262740.0 74.0204 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_01_120_1.mzML478 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 970 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988379 552728.0 150.147 4.47721 10 0.00131226 293.098 1 temp/bld_plt1_08_30_1.mzML970 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 124 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988377 11021000.0 17.8367 0.433235 7 7.62939e-05 176.103 1 temp/skin_01_600_OF.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679003 129 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988374 1608090.0 19.056 0.86647 7 0.000152588 176.103 1 temp/skin_02_120_FH.mzML129 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679850 751 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988372 1491410.0 118.058 1.36293 10 0.000396729 291.086 1 temp/skin_02_240_OF.mzML751 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00010108592 168 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98837 5805790.0 25.1931 2.29682 7 0.00038147 166.086 1 temp/bld_plt2_02_120_1.mzML168 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005435779 761 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988358 594522.0 119.202 4.47721 10 0.00131226 293.098 1 temp/bld_plt1_03_90_1.mzML761 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000222069 673 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988358 394771.0 104.773 2.51616 9 0.000732422 291.086 1 temp/skin_02_600_UB.mzML673 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00005464201 157 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988352 387201.0 23.5973 2.66431 5 0.000442505 166.086 1 temp/skin_10_1440_OF.mzML157 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00005767848 1748 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988351 580730.0 276.348 0.746558 10 0.000213623 286.144 1 temp/bld_plt1_10_360_1.mzML1748 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00003136025 2058 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988351 2382450.0 310.963 3.51006 6 0.00106812 304.3 1 temp/skin_11_90_FH.mzML2058 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00000221742 129 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98835 1472240.0 18.9514 5.0255 7 0.00088501 176.103 1 temp/skin_05_720_FH.mzML129 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00005435779 389 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988345 801835.0 60.2898 3.33187 10 0.000976562 293.098 1 temp/bld_plt2_04_720_1.mzML389 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 101 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988338 7426250.0 15.0363 0.684352 4 0.000106812 156.077 1 temp/skin_11_600_UB.mzML101 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 403 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988337 786796.0 62.7581 3.33187 10 0.000976562 293.098 1 temp/bld_plt2_10_30_1.mzML403 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 587 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988337 637099.0 89.5943 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML587 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 818 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988332 701602.0 125.316 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_03_360_1.mzML818 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1810 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988317 204194.0 276.831 0.213302 10 6.10352e-05 286.144 1 temp/skin_02_720_UB.mzML1810 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 500 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988315 922876.0 76.4858 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_10_600_1.mzML500 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1758 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988295 2197910.0 276.747 0.426604 11 0.00012207 286.144 1 temp/bld_plt1_07_120_1.mzML1758 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 299 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988295 714868.0 46.2416 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_09_240_1.mzML299 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2351 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988294 1537920.0 364.926 2.43906 9 0.000732422 300.29 1 temp/skin_10_720_OF.mzML2351 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 1.0 544310 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) 3.0 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 CCMSLIB00004684181 624 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988293 242380.0 98.8009 0.629043 9 0.000183105 291.086 1 temp/skin_01_90_OF.mzML624 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00005767848 1769 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98829 2796750.0 276.219 0.533256 12 0.000152588 286.144 1 temp/bld_plt1_01_720_1.mzML1769 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679518 318 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988289 303047.0 48.6056 1.11597 7 0.000228882 205.097 1 temp/skin_05_600_FH.mzML318 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 977 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988287 376286.0 150.904 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_09_120_1.mzML977 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 303 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988281 1525790.0 47.2243 3.85248 10 0.00112915 293.098 1 temp/bld_plt2_07_90_1.mzML303 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 886 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988275 509842.0 136.806 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_07_30_1.mzML886 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136025 2043 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988271 1010500.0 313.443 4.0115 5 0.0012207 304.3 1 temp/skin_11_360_FH.mzML2043 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005435779 643 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988269 790236.0 99.374 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_09_60_1.mzML643 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 852 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988258 595096.0 132.038 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_10_360_1.mzML852 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 308 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988243 182271.0 47.0543 1.11597 7 0.000228882 205.097 1 temp/skin_03_240_FH.mzML308 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 813 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98824 739861.0 124.929 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_05_60_1.mzML813 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1165 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988229 293952.0 180.804 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_01_600_1.mzML1165 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000841613 1497 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988225 113725.0 237.066 1.66773 5 0.000320435 192.138 1 temp/bld_plt1_07_1440_1.mzML1497 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00005435779 481 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988221 988727.0 73.9713 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_trep_07_120_T3.mzML481 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 770 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98821 306365.0 120.381 1.57261 9 0.000457764 291.086 1 temp/skin_08_30_OF.mzML770 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 296 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98821 1487410.0 45.7867 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML296 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 963 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98819 508777.0 150.244 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_01_120_1.mzML963 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 291 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988188 356304.0 44.199 1.48796 8 0.000305176 205.097 1 temp/bld_plt2_05_360_1.mzML291 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00000221742 131 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988176 1143450.0 19.2527 4.8522 7 0.000854492 176.103 1 temp/skin_03_90_FH.mzML131 1 Massbank:PB000433 Citrulline|2-amino-5-(carbamoylamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 176.104 0.0 1.0 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) 3.0 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:CCMSLIB00000221742 CCMSLIB00006679657 183 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988168 110342.0 27.8622 0.195529 4 3.05176e-05 156.077 1 temp/bld_plt2_02_120_1.mzML183 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 488 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988158 561990.0 74.5284 4.47721 10 0.00131226 293.098 1 temp/bld_plt2_09_30_1.mzML488 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1746 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988136 757663.0 277.183 0.639907 11 0.000183105 286.144 1 temp/bld_plt1_11_120_1.mzML1746 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 476 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988125 1292320.0 74.0607 3.9566 9 0.00115967 293.098 1 temp/bld_plt1_04_240_1.mzML476 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005464201 163 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988122 293468.0 24.4686 1.65371 6 0.000274658 166.086 1 temp/skin_01_360_FH.mzML163 1 PHENYLALANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 166.086 165.079 1.0 63-91-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464201 CCMSLIB00006679850 782 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988117 2897610.0 119.761 1.57261 11 0.000457764 291.086 1 temp/skin_09_90_OF_20200811221253.mzML782 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 1344 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988116 316600.0 211.227 3.64424 9 0.00106812 293.098 1 temp/bld_plt1_11_30_1.mzML1344 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 483 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988114 913668.0 74.2001 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_07_600_1.mzML483 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000842046 1563 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988113 276966.0 237.22 1.90598 6 0.000366211 192.138 1 temp/skin_03_90_UB.mzML1563 1 MassbankEU:SM879706 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842046 CCMSLIB00005435779 690 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988111 574136.0 106.483 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_07_30_1.mzML690 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 124 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.988109 569438.0 18.7523 2.14189 12 0.00050354 235.092 1 temp/bld_plt2_04_0_1.mzML124 1 CCMSLIB00005767848 1738 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988105 2327410.0 276.54 0.319953 11 9.15527e-05 286.144 1 temp/bld_plt1_trep_10_120_T1.mzML1738 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 401 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988104 783440.0 62.3464 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_07_90_1.mzML401 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679139 289 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988103 94629.9 43.9562 0.433235 7 7.62939e-05 176.103 1 temp/skin_04_0_UB.mzML289 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00013655151 129 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.988097 478142.0 19.1411 2.53132 12 0.000595093 235.093 1 temp/bld_plt2_08_480_1.mzML129 1 CCMSLIB00006679657 171 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988095 116678.0 25.0865 0.293293 4 4.57764e-05 156.077 1 temp/bld_plt2_02_1440_1.mzML171 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 287 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988089 1111500.0 44.6179 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_08_1440_1.mzML287 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 613 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988088 849454.0 94.874 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_11_120_1.mzML613 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 407 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988078 545547.0 62.4973 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_09_480_1.mzML407 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681786 1320 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988074 417447.0 205.927 1.07217 4 0.000274658 256.17 1 temp/bld_plt1_05_60_1.mzML1320 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00005435779 677 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988051 562264.0 104.998 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_09_1440_1.mzML677 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 388 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98805 1182460.0 59.5966 3.12363 9 0.000915527 293.098 1 temp/bld_plt1_09_120_1.mzML388 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1754 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988048 3172420.0 276.075 0.639907 11 0.000183105 286.144 1 temp/bld_plt2_02_1440_1.mzML1754 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00003140174 1768 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988043 2525750.0 276.441 3.41285 10 0.000976562 286.144 1 temp/bld_plt2_07_90_1.mzML1768 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00005435779 678 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988041 616180.0 104.858 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_01_600_1.mzML678 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 112 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988034 6330280.0 16.1933 1.03976 7 0.000183105 176.103 1 temp/skin_08_120_OF.mzML112 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 490 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988026 581288.0 75.1032 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_11_360_1.mzML490 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 397 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.988022 562382.0 61.2061 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_11_240_1.mzML397 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 686 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98802 891317.0 105.564 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_07_120_1.mzML686 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1061 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987996 475014.0 165.571 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_04_240_1.mzML1061 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 110 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987991 10956300.0 16.1179 0.259941 7 4.57764e-05 176.103 1 temp/skin_07_1440_OF.mzML110 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00000205165 301 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987978 199630.0 45.4807 1.71115 7 0.000350952 205.097 1 temp/skin_03_480_UB.mzML301 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 592 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987975 838710.0 90.7987 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_trep_10_120_T1.mzML592 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 776 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987975 486115.0 119.818 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_07_600_1.mzML776 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1203 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987967 493445.0 186.991 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_03_360_1.mzML1203 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 682 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987966 446206.0 104.489 4.58133 9 0.00134277 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML682 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 972 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987953 338596.0 150.247 4.37309 9 0.00128174 293.098 1 temp/bld_plt1_11_90_1.mzML972 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 388 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987953 802868.0 60.0517 3.54012 9 0.0010376 293.098 1 temp/bld_plt2_03_30_1.mzML388 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 418 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987941 1222160.0 64.7109 3.74836 9 0.00109863 293.098 1 temp/bld_plt1_10_60_1.mzML418 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 720 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987938 432872.0 109.452 4.26896 9 0.00125122 293.098 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML720 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1755 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987931 3484200.0 276.261 0.319953 11 9.15527e-05 286.144 1 temp/bld_plt1_01_60_1.mzML1755 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679266 1305 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987918 637952.0 205.063 1.1913 4 0.000305176 256.17 1 temp/bld_plt1_02_60_1.mzML1305 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00013655151 129 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.987909 560886.0 19.2407 2.40151 12 0.000564575 235.093 1 temp/bld_plt1_trep_07_120_T3.mzML129 1 CCMSLIB00003140174 1760 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98789 925999.0 276.31 3.19954 10 0.000915527 286.144 1 temp/bld_plt2_11_60_1.mzML1760 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00005435779 884 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987888 438516.0 135.699 4.47721 10 0.00131226 293.098 1 temp/bld_plt1_09_120_1.mzML884 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1073 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987873 332618.0 166.027 4.78957 9 0.00140381 293.098 1 temp/bld_plt1_05_600_1.mzML1073 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 100 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98787 7561360.0 14.6936 1.27094 4 0.000198364 156.077 1 temp/skin_07_600_UB.mzML100 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 792 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98785 461407.0 121.437 4.58133 10 0.00134277 293.098 1 temp/bld_plt1_11_0_1.mzML792 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 694 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987848 344779.0 105.571 4.26896 9 0.00125122 293.098 1 temp/bld_plt2_02_120_1.mzML694 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 778 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987837 420892.0 120.679 0.943564 9 0.000274658 291.086 1 temp/skin_05_720_UB.mzML778 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 610 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987831 983470.0 93.7718 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_05_240_1.mzML610 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 282 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987827 219098.0 43.4265 0.967173 7 0.000198364 205.097 1 temp/bld_plt1_08_600_1.mzML282 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 387 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987825 432892.0 60.2996 2.91539 10 0.000854492 293.098 1 temp/bld_plt2_03_60_1.mzML387 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 132 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987821 979006.0 19.2839 0.433235 7 7.62939e-05 176.103 1 temp/skin_02_1440_OF.mzML132 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005464314 155 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987821 534637.0 22.3003 0.113827 5 3.05176e-05 268.104 1 temp/skin_07_120_UB.mzML155 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00005435779 702 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987814 724651.0 109.689 3.85248 9 0.00112915 293.098 1 temp/bld_plt1_07_1440_1.mzML702 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 486 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987801 295800.0 74.9419 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_08_1440_1.mzML486 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136069 163 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987793 92103.8 23.8068 1.45953 9 0.000305176 209.092 1 temp/bld_plt2_05_120_1.mzML163 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00006679850 775 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987792 657698.0 121.494 0.0 10 0.0 291.086 1 temp/skin_10_600_OF.mzML775 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679654 121 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987789 428226.0 17.9752 3.67087 4 0.000595093 162.113 1 temp/bld_plt2_09_90_1.mzML121 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00005435779 925 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987787 653274.0 140.884 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_09_360_1.mzML925 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1074 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987787 249935.0 165.721 4.47721 9 0.00131226 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML1074 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003140174 1780 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987782 1670070.0 275.229 3.09289 10 0.00088501 286.144 1 temp/bld_plt2_09_720_1.mzML1780 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00005435779 590 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987778 298030.0 90.3472 4.16484 9 0.0012207 293.098 1 temp/bld_plt2_05_30_1.mzML590 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 123 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.987777 507743.0 18.3097 2.46641 12 0.000579834 235.093 1 temp/bld_plt1_07_30_1.mzML123 1 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987773 4850370.0 14.1417 0.871338 8 0.000152588 175.119 1 temp/skin_10_600_FH.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006683813 137 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98777 293441.0 20.2778 2.64383 6 0.000396729 150.058 1 temp/skin_01_240_OF.mzML137 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA032716 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006683813 CCMSLIB00003136025 2019 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98777 3208640.0 313.031 3.61035 5 0.00109863 304.3 1 temp/derm_000092448.mzML2019 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005435779 295 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987762 1711870.0 45.353 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_11_0_1.mzML295 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 592 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98775 272046.0 94.1925 1.36293 9 0.000396729 291.086 1 temp/skin_01_1440_UB.mzML592 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679971 798 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987746 516112.0 122.772 1.15324 9 0.000335693 291.086 1 temp/skin_11_360_UB.mzML798 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679266 1360 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98774 490893.0 205.552 1.66782 4 0.000427246 256.17 1 temp/skin_11_1440_UB.mzML1360 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005884719 195 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987734 66593.2 29.3726 0.252808 8 4.57764e-05 181.072 1 temp/bld_plt2_05_0_1.mzML195 1 THEOBROMINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 181.072 0.0 1.0 83-67-0 CN1C=NC2=C1C(=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) 1.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884719 CCMSLIB00005435779 821 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987707 460646.0 125.153 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_02_90_1.mzML821 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005464348 164 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987702 74532.1 24.2938 1.45953 9 0.000305176 209.092 1 temp/bld_plt2_08_480_1.mzML164 1 KYNURENINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 209.092 208.085 1.0 2922-83-0 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 1.0 Positive GNPS-MSMLS 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464348 CCMSLIB00000205165 284 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9877 149210.0 43.1892 0.446387 7 9.15527e-05 205.097 1 temp/skin_05_360_UB.mzML284 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005767848 1754 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987692 1361780.0 276.195 0.213302 11 6.10352e-05 286.144 1 temp/bld_plt1_07_30_1.mzML1754 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679657 97 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987692 4709560.0 14.3546 0.0977645 4 1.52588e-05 156.077 1 temp/skin_01_120_FH.mzML97 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 480 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987682 954713.0 74.1922 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_02_0_1.mzML480 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135871 1570 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987671 470298.0 237.085 1.27065 7 0.000244141 192.138 1 temp/skin_03_1440_UB.mzML1570 1 Spectral Match to Diethyltoluamide from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 192.138 0.0 1.0 134623 3.0 Positive GNPS-NIST14-MATCHES 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135871 CCMSLIB00005435779 1385 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987667 292720.0 215.352 3.54012 9 0.0010376 293.098 1 temp/bld_plt1_05_240_1.mzML1385 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 599 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987648 692003.0 91.7129 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_10_600_1.mzML599 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 391 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987641 717335.0 59.4773 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_05_120_1.mzML391 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010108592 162 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987634 562013.0 23.7636 2.0212 6 0.000335693 166.086 1 temp/skin_11_240_UB.mzML162 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003134732 2321 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98763 809664.0 363.539 2.2358 9 0.000671387 300.29 1 temp/skin_09_1440_UB.mzML2321 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 1.0 544310 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) 3.0 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 CCMSLIB00006679003 128 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987614 1025210.0 18.8364 0.259941 7 4.57764e-05 176.103 1 temp/skin_08_1440_UB.mzML128 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679850 755 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987613 633103.0 116.145 0.733883 10 0.000213623 291.086 1 temp/skin_05_600_UB.mzML755 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 686 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987609 519882.0 104.833 4.47721 10 0.00131226 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML686 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1113 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987606 468085.0 171.163 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_09_360_1.mzML1113 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 102 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987601 5787390.0 14.8613 0.195529 4 3.05176e-05 156.077 1 temp/skin_05_0_FH.mzML102 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010145054 122 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9876 534827.0 18.1569 0.627962 7 0.000106812 170.093 1 temp/bld_plt2_08_360_1.mzML122 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00006679657 206 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987599 245573.0 30.7493 0.0 4 0.0 156.077 1 temp/skin_08_600_FH.mzML206 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 383 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987592 773268.0 59.2482 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_03_720_1.mzML383 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681786 1333 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987586 428760.0 205.455 1.31043 3 0.000335693 256.17 1 temp/skin_04_720_UB.mzML1333 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98757 2245720.0 14.3022 0.0871338 8 1.52588e-05 175.119 1 temp/skin_01_0_UB.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00010107223 1163 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987567 325173.0 180.976 0.645492 10 0.00012207 189.112 1 temp/skin_08_360_UB.mzML1163 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005767848 1742 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987556 618345.0 276.961 0.106651 10 3.05176e-05 286.144 1 temp/bld_plt1_09_60_1.mzML1742 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679971 724 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987549 516163.0 116.833 0.209681 10 6.10352e-05 291.086 1 temp/skin_08_0_OF.mzML724 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679518 326 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987545 170804.0 50.0082 1.41356 7 0.000289917 205.097 1 temp/skin_10_240_FH.mzML326 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 698 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98754 372788.0 106.492 4.37309 9 0.00128174 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML698 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 868 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987533 648436.0 134.942 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_01_120_1.mzML868 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 291 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987518 232570.0 43.7579 1.19037 7 0.000244141 205.097 1 temp/skin_11_360_OF.mzML291 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005885081 125 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98751 6910850.0 18.2284 0.173294 8 3.05176e-05 176.103 1 temp/skin_05_600_FH.mzML125 1 Citruline - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 176.103 0.0 1.0 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O InChI=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)/t4-/m0/s1 1.0 Positive GNPS-LIBRARY 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00005885081 CCMSLIB00005435779 611 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98751 325911.0 92.8915 4.26896 10 0.00125122 293.098 1 temp/bld_plt2_01_30_1.mzML611 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 329 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987508 386605.0 50.9104 1.56236 7 0.000320435 205.097 1 temp/skin_07_240_FH.mzML329 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 1070 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987503 286074.0 166.578 4.78957 10 0.00140381 293.098 1 temp/bld_plt1_trep_10_120_T1.mzML1070 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 300 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987501 289675.0 45.1182 1.71115 7 0.000350952 205.097 1 temp/skin_09_360_OF.mzML300 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00004684181 909 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987496 783607.0 142.053 1.46777 11 0.000427246 291.086 1 temp/skin_01_60_OF.mzML909 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00006679266 1329 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987482 214599.0 204.783 0.595651 3 0.000152588 256.17 1 temp/bld_plt2_09_90_1.mzML1329 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005767848 1743 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987482 3834040.0 277.013 0.426604 11 0.00012207 286.144 1 temp/bld_plt1_01_120_1.mzML1743 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679266 1321 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987481 446301.0 205.406 1.1913 4 0.000305176 256.17 1 temp/bld_plt1_05_240_1.mzML1321 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00004684181 775 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98748 970688.0 120.316 0.629043 11 0.000183105 291.086 1 temp/skin_05_90_FH.mzML775 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00005435779 869 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987479 636846.0 134.611 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_02_60_1.mzML869 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 136 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.987477 477362.0 20.1579 2.72604 11 0.000640869 235.093 1 temp/bld_plt2_08_0_1.mzML136 1 CCMSLIB00003140174 1774 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987467 843652.0 275.798 2.98624 9 0.000854492 286.144 1 temp/bld_plt2_09_240_1.mzML1774 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00006679003 117 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987462 6834070.0 17.2499 0.173294 7 3.05176e-05 176.103 1 temp/skin_01_240_OF.mzML117 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00005435779 515 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987461 963465.0 79.5359 3.22775 9 0.000946045 293.098 1 temp/bld_plt1_11_120_1.mzML515 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 967 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987458 425804.0 150.058 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_01_60_1.mzML967 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1786 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987447 620102.0 276.014 0.213302 10 6.10352e-05 286.144 1 temp/bld_plt2_05_90_1.mzML1786 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 781 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987445 260021.0 119.622 4.58133 10 0.00134277 293.098 1 temp/bld_plt2_05_0_1.mzML781 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005464298 137 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987442 366791.0 20.3921 0.391058 6 6.10352e-05 156.077 1 temp/skin_09_60_UB.mzML137 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00006679971 719 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987432 373491.0 116.523 1.15324 10 0.000335693 291.086 1 temp/skin_08_30_UB.mzML719 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00000842046 1482 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987429 477968.0 235.446 1.5089 6 0.000289917 192.138 1 temp/derm_000092379.mzML1482 1 MassbankEU:SM879706 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842046 CCMSLIB00006679657 205 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987429 119143.0 31.2047 0.293293 4 4.57764e-05 156.077 1 temp/bld_plt2_09_480_1.mzML205 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010125870 2609 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987429 100381.0 417.353 1.14183 7 0.000305176 267.268 1 temp/bld_plt2_08_09_1.mzML2609 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00004684181 734 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987424 1802020.0 116.294 0.629043 11 0.000183105 291.086 1 temp/skin_01_30_UB.mzML734 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00005435779 960 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987417 531433.0 149.641 3.436 9 0.00100708 293.098 1 temp/bld_plt1_10_360_1.mzML960 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136000 124 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987416 926549.0 18.5799 0.86647 6 0.000152588 176.103 1 temp/skin_01_30_OF.mzML124 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00000205165 328 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987411 306970.0 49.6143 0.892775 7 0.000183105 205.097 1 temp/skin_03_720_OF.mzML328 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006679850 796 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987393 3187400.0 120.655 0.733883 10 0.000213623 291.086 1 temp/skin_03_480_OF.mzML796 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00010108592 165 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987393 4764950.0 24.7943 1.83746 7 0.000305176 166.086 1 temp/bld_plt1_02_60_1.mzML165 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005435779 491 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987379 431181.0 74.8144 4.26896 10 0.00125122 293.098 1 temp/bld_plt2_05_120_1.mzML491 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 748 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987361 1002540.0 119.596 0.209681 10 6.10352e-05 291.086 1 temp/skin_02_120_UB.mzML748 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987346 6104740.0 14.7097 0.0871338 8 1.52588e-05 175.119 1 temp/skin_10_30_FH.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137613 110 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987341 226270.0 16.7349 1.84365 7 0.000335693 182.081 1 temp/bld_plt2_trep_09_120_T3.mzML110 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 920 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987324 387170.0 140.701 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_02_90_1.mzML920 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 384 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987322 1757290.0 58.795 3.01951 9 0.00088501 293.098 1 temp/bld_plt1_02_60_1.mzML384 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 404 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987313 483252.0 62.5533 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_02_1440_1.mzML404 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1195 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9873 323124.0 186.531 3.01951 9 0.00088501 293.098 1 temp/bld_plt1_11_120_1.mzML1195 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 482 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987298 452436.0 74.1763 4.26896 10 0.00125122 293.098 1 temp/bld_plt2_11_60_1.mzML482 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1747 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987297 1132450.0 275.965 0.853209 11 0.000244141 286.144 1 temp/bld_plt1_05_1440_1.mzML1747 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987294 8519780.0 14.2578 0.348535 8 6.10352e-05 175.119 1 temp/skin_01_480_OF.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00000205165 287 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987291 154820.0 43.4385 0.297592 7 6.10352e-05 205.097 1 temp/skin_03_120_OF.mzML287 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005767848 1753 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987291 8528320.0 276.536 0.533256 11 0.000152588 286.144 1 temp/bld_plt2_04_0_1.mzML1753 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00000205165 269 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987285 132826.0 40.5325 0.892775 7 0.000183105 205.097 1 temp/skin_05_240_OF.mzML269 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006678577 138 ccms_peak/raw_data/bld_plt2_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987282 341134.0 20.567 1.19605 5 0.000244141 204.123 1 temp/bld_plt2_trep_07_120_T3.mzML138 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00003135625 801 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987279 269059.0 122.45 0.838723 8 0.000244141 291.086 1 temp/skin_03_480_UB.mzML801 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00000841613 1518 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987278 113363.0 237.642 1.58832 5 0.000305176 192.138 1 temp/bld_plt1_05_600_1.mzML1518 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00005767848 1729 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987267 2527700.0 276.341 0.106651 11 3.05176e-05 286.144 1 temp/bld_plt2_07_240_1.mzML1729 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 868 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987257 626009.0 134.953 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_04_240_1.mzML868 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679139 125 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98724 5321270.0 18.3238 0.693176 7 0.00012207 176.103 1 temp/skin_05_0_FH.mzML125 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003137613 108 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987235 3032570.0 16.0383 1.42464 7 0.000259399 182.081 1 temp/skin_02_720_FH.mzML108 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00006679266 1315 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987218 400355.0 205.02 0.833911 4 0.000213623 256.17 1 temp/bld_plt1_09_120_1.mzML1315 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003139989 783 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987215 341861.0 122.429 0.419362 9 0.00012207 291.086 1 temp/skin_05_30_UB.mzML783 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 697 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987215 586470.0 106.832 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_10_600_1.mzML697 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 401 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98721 487866.0 62.3619 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_01_480_1.mzML401 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1064 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987208 324328.0 165.201 4.68545 9 0.00137329 293.098 1 temp/bld_plt1_02_0_1.mzML1064 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 812 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987197 636643.0 125.573 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_11_120_1.mzML812 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136025 2068 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987195 1493360.0 312.177 2.30661 4 0.000701904 304.3 1 temp/skin_11_30_FH.mzML2068 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013655151 135 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.987194 328978.0 20.1371 2.46641 11 0.000579834 235.093 1 temp/bld_plt2_11_360_1.mzML135 1 CCMSLIB00005435779 786 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987193 427952.0 120.264 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_08_240_1.mzML786 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 100 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987168 949163.0 15.1805 4.26896 9 0.00125122 293.098 1 temp/bld_plt2_blk_02.mzML100 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010145054 123 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987167 429846.0 18.3311 0.448544 7 7.62939e-05 170.092 1 temp/bld_plt2_08_480_1.mzML123 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00005767848 1627 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987165 3316870.0 253.499 0.106651 11 3.05176e-05 286.144 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML1627 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 864 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987161 587424.0 134.601 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_10_0_1.mzML864 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 576 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98716 1004560.0 89.2459 3.64424 9 0.00106812 293.098 1 temp/bld_plt1_01_120_1.mzML576 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679003 130 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987153 834120.0 18.9819 0.086647 7 1.52588e-05 176.103 1 temp/skin_03_240_FH.mzML130 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00000205165 333 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987149 415322.0 50.4176 1.71115 7 0.000350952 205.097 1 temp/skin_09_720_UB.mzML333 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 300 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987144 814487.0 47.2511 3.436 10 0.00100708 293.098 1 temp/bld_plt2_01_480_1.mzML300 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005885081 105 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987143 4745560.0 15.7882 1.21306 8 0.000213623 176.103 1 temp/skin_08_30_OF.mzML105 1 Citruline - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 176.103 0.0 1.0 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O InChI=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)/t4-/m0/s1 1.0 Positive GNPS-LIBRARY 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00005885081 CCMSLIB00005435779 382 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987142 679608.0 59.0112 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_11_60_1.mzML382 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136025 2065 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987131 3552030.0 311.787 3.00862 5 0.000915527 304.3 1 temp/skin_11_0_FH.mzML2065 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98713 4929910.0 14.5175 0.522803 8 9.15527e-05 175.119 1 temp/skin_10_360_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679850 801 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987125 848231.0 119.768 1.36293 10 0.000396729 291.086 1 temp/skin_11_480_UB.mzML801 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679242 163 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987123 240873.0 23.995 2.29682 6 0.00038147 166.086 1 temp/skin_08_240_UB.mzML163 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037052 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679242 CCMSLIB00005435779 387 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987114 362159.0 59.4505 3.436 10 0.00100708 293.098 1 temp/bld_plt2_03_1440_1.mzML387 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 893 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987113 449737.0 137.556 4.47721 10 0.00131226 293.098 1 temp/bld_plt1_10_120_1.mzML893 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004691218 162 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987108 79768.1 24.5928 1.31358 9 0.000274658 209.092 1 temp/bld_plt1_05_600_1.mzML162 1 L-kynurenine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000155 [M+H]+ 209.092 0.0 1.0 Nc1ccccc1C(=O)C[C@H](N)C(=O)O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 positive MONA 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691218 CCMSLIB00003138270 98 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987105 5457440.0 14.3516 0.348535 8 6.10352e-05 175.119 1 temp/skin_11_0_FH.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005435779 588 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9871 639190.0 89.5955 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_01_720_1.mzML588 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 291 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987098 335278.0 45.2189 1.33916 7 0.000274658 205.097 1 temp/bld_plt2_07_480_1.mzML291 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 1623 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987078 176511.0 256.567 3.436 9 0.00100708 293.098 1 temp/bld_plt1_10_1440_1.mzML1623 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000841613 1517 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98706 351137.0 237.285 0.794158 5 0.000152588 192.138 1 temp/bld_plt1_05_240_1.mzML1517 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00005435779 778 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987059 716437.0 119.795 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_08_30_1.mzML778 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 291 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987058 210478.0 43.4919 1.71115 7 0.000350952 205.097 1 temp/skin_11_240_FH.mzML291 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 1172 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987054 385842.0 181.688 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_07_120_1.mzML1172 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 954 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987053 644212.0 149.201 3.33187 10 0.000976562 293.098 1 temp/bld_plt1_01_0_1.mzML954 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 287 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987051 281390.0 43.1031 0.743979 7 0.000152588 205.097 1 temp/skin_11_120_OF.mzML287 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005767133 1929 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987042 356607.0 300.901 0.865894 3 0.000198364 229.086 1 temp/skin_10_360_UB.mzML1929 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00005435779 765 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98704 699747.0 118.257 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_05_1440_1.mzML765 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 965 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987033 512287.0 149.953 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_10_1440_1.mzML965 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003140174 1741 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987032 500912.0 276.29 3.41285 9 0.000976562 286.144 1 temp/bld_plt2_10_30_1.mzML1741 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00003140174 1751 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987027 2942240.0 276.203 2.98624 10 0.000854492 286.144 1 temp/bld_plt1_01_600_1.mzML1751 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00013655151 124 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.987025 538480.0 18.8484 2.53132 13 0.000595093 235.093 1 temp/bld_plt1_05_600_1.mzML124 1 CCMSLIB00005435779 781 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987022 254812.0 120.079 4.06072 9 0.00119019 293.098 1 temp/bld_plt2_09_30_1.mzML781 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134625 724 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987017 209707.0 112.345 0.629043 8 0.000183105 291.086 1 temp/skin_11_60_FH.mzML724 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00004719836 705 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987016 424710.0 107.581 1.36293 13 0.000396729 291.086 1 temp/skin_03_720_OF.mzML705 1 Catechin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF002052 [M+H]+ 291.086 0.0 1.0 Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719836 CCMSLIB00000205165 315 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987013 205624.0 49.0475 1.41356 7 0.000289917 205.097 1 temp/skin_08_480_OF.mzML315 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 499 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.987009 365627.0 78.2196 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_07_0_1.mzML499 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010108592 165 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986999 5422930.0 24.7888 2.75618 7 0.000457764 166.086 1 temp/bld_plt2_02_360_1.mzML165 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005435779 764 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986992 610822.0 119.295 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_10_0_1.mzML764 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 785 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986987 1127080.0 119.707 0.314521 10 9.15527e-05 291.086 1 temp/skin_03_30_FH.mzML785 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 506 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986982 393924.0 77.441 3.9566 10 0.00115967 293.098 1 temp/bld_plt2_04_1440_1.mzML506 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 882 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986968 609292.0 136.257 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_07_120_1.mzML882 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 276 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986958 297286.0 43.1107 1.63675 7 0.000335693 205.097 1 temp/bld_plt2_04_720_1.mzML276 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00000205165 281 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986957 161706.0 42.6895 0.892775 7 0.000183105 205.097 1 temp/bld_plt1_11_120_1.mzML281 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00000841613 1541 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986949 255536.0 236.349 2.30306 5 0.000442505 192.138 1 temp/skin_03_720_UB.mzML1541 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00005435779 777 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986943 436689.0 119.703 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_02_0_1.mzML777 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 520 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98694 580811.0 79.0216 4.16484 10 0.0012207 293.098 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML520 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 768 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986921 3245850.0 120.281 0.733883 10 0.000213623 291.086 1 temp/skin_01_60_OF.mzML768 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 478 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986921 633763.0 74.175 4.26896 9 0.00125122 293.098 1 temp/bld_plt2_08_360_1.mzML478 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 967 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986916 469968.0 150.077 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_05_480_1.mzML967 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1251 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986914 412487.0 195.069 4.68545 10 0.00137329 293.098 1 temp/bld_plt1_10_60_1.mzML1251 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010111124 775 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98691 523244.0 121.386 0.419362 9 0.00012207 291.086 1 temp/skin_09_240_UB.mzML775 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00005435779 668 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986885 613766.0 104.119 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_10_0_1.mzML668 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 389 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986872 793653.0 59.9048 3.33187 10 0.000976562 293.098 1 temp/bld_plt2_11_360_1.mzML389 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 95 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986872 4465780.0 14.1881 0.391058 4 6.10352e-05 156.077 1 temp/skin_07_90_UB.mzML95 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00000205165 289 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98687 189102.0 43.8859 1.48796 7 0.000305176 205.097 1 temp/skin_11_1440_OF.mzML289 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 974 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986869 516001.0 150.018 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_08_600_1.mzML974 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 119 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.986865 250109.0 17.9787 2.3366 12 0.000549316 235.093 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML119 1 CCMSLIB00005767848 1766 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986852 906738.0 276.437 0.106651 11 3.05176e-05 286.144 1 temp/bld_plt2_01_1440_1.mzML1766 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 893 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986831 226004.0 137.159 4.58133 9 0.00134277 293.098 1 temp/bld_plt2_03_120_1.mzML893 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 730 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986827 416669.0 116.159 0.943564 10 0.000274658 291.086 1 temp/skin_10_30_OF.mzML730 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679657 96 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986826 6102350.0 14.2152 0.293293 4 4.57764e-05 156.077 1 temp/skin_07_120_UB.mzML96 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679657 94 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986809 5793360.0 14.1388 0.0 4 0.0 156.077 1 temp/skin_07_720_UB.mzML94 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006112902 768 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986808 671970.0 118.776 0.943564 10 0.000274658 291.086 1 temp/skin_03_0_FH.mzML768 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112902 CCMSLIB00005732078 151 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986807 495756.0 22.6363 0.227655 4 6.10352e-05 268.104 1 temp/skin_01_60_OF.mzML151 1 Massbank:EQ330402 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732078 CCMSLIB00006356283 1684 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986803 2270150.0 261.385 83.1718 2 0.0147247 177.055 1 temp/skin_05_240_FH.mzML1684 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006679657 96 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986796 16148900.0 14.3401 0.0977645 4 1.52588e-05 156.077 1 temp/skin_03_30_UB.mzML96 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 564 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986792 917858.0 88.6698 3.85248 9 0.00112915 293.098 1 temp/bld_plt1_03_90_1.mzML564 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 126 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.986777 463813.0 18.9288 1.88226 11 0.000442505 235.092 1 temp/bld_plt2_01_480_1.mzML126 1 CCMSLIB00006681997 137 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986776 393886.0 20.6343 1.12129 4 0.000228882 204.123 1 temp/bld_plt2_08_1440_1.mzML137 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032788 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681997 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986766 20042300.0 14.9391 0.435669 8 7.62939e-05 175.119 1 temp/skin_02_0_FH.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679850 739 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986744 729300.0 116.097 0.943564 10 0.000274658 291.086 1 temp/skin_07_480_OF.mzML739 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679266 1334 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986736 537618.0 205.194 2.02521 4 0.000518799 256.169 1 temp/skin_07_240_UB.mzML1334 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 738 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986721 689438.0 115.255 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_01_0_1.mzML738 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 479 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986715 961563.0 74.6619 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_09_1440_1.mzML479 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1321 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986713 453546.0 205.356 0.595651 4 0.000152588 256.17 1 temp/bld_plt2_01_480_1.mzML1321 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003139550 100 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98671 974660.0 14.9619 1.07541 5 0.000167847 156.077 1 temp/derm_000092415.mzML100 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003135844 150 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986709 680755.0 22.0085 4.55311 7 0.0012207 268.104 1 temp/skin_09_720_UB.mzML150 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.103 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135844 CCMSLIB00005435779 479 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986696 886496.0 74.3064 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_11_90_1.mzML479 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681786 1326 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986692 537174.0 205.263 2.3826 4 0.000610352 256.169 1 temp/skin_07_600_UB.mzML1326 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00005435779 692 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986687 532171.0 105.988 4.58133 10 0.00134277 293.098 1 temp/bld_plt1_trep_10_120_T1.mzML692 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135844 156 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986684 617573.0 22.8264 3.75632 5 0.00100708 268.104 1 temp/skin_09_1440_OF.mzML156 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.103 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135844 CCMSLIB00006679657 99 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986681 5547760.0 14.8127 0.684352 4 0.000106812 156.077 1 temp/skin_11_360_UB.mzML99 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003137665 131 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98668 213043.0 19.0493 0.762622 9 0.000274658 360.15 1 temp/skin_01_1440_UB.mzML131 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00006681997 141 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986675 315524.0 21.0437 1.56981 4 0.000320435 204.123 1 temp/bld_plt2_07_240_1.mzML141 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032788 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681997 CCMSLIB00006679003 127 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98667 899437.0 18.7769 0.346588 7 6.10352e-05 176.103 1 temp/skin_07_1440_FH.mzML127 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00006679850 780 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986666 1094930.0 120.548 0.838723 10 0.000244141 291.086 1 temp/skin_01_600_OF.mzML780 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003138270 101 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986653 21543900.0 14.845 0.958472 8 0.000167847 175.119 1 temp/skin_02_120_FH.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003134732 2361 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986642 228364.0 364.293 2.33743 8 0.000701904 300.29 1 temp/skin_04_720_UB.mzML2361 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 595 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986628 156239.0 91.3387 3.74836 9 0.00109863 293.098 1 temp/bld_plt2_03_240_1.mzML595 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 758 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986622 325162.0 119.815 1.15324 10 0.000335693 291.086 1 temp/skin_09_360_UB.mzML758 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00004684181 753 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986621 606544.0 119.254 0.419362 10 0.00012207 291.086 1 temp/skin_08_240_UB.mzML753 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00006679657 96 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986617 7769820.0 14.1685 0.684352 4 0.000106812 156.077 1 temp/skin_03_360_FH.mzML96 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 1101 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986616 376226.0 171.681 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_04_600_1.mzML1101 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 596 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986607 659533.0 91.7694 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_07_240_1.mzML596 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681997 142 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986602 534890.0 20.9877 1.34555 4 0.000274658 204.123 1 temp/bld_plt2_02_720_1.mzML142 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032788 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681997 CCMSLIB00000222069 696 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986599 481709.0 111.224 2.93552 9 0.000854492 291.086 1 temp/skin_02_0_UB.mzML696 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00006679657 98 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986596 6630000.0 14.5946 0.488822 4 7.62939e-05 156.077 1 temp/skin_07_360_UB.mzML98 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003140174 1746 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986593 338404.0 276.469 2.87959 9 0.000823975 286.144 1 temp/bld_plt1_08_30_1.mzML1746 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00005435779 909 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986592 518343.0 140.737 3.64424 9 0.00106812 293.098 1 temp/bld_plt1_11_120_1.mzML909 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 314 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986589 259389.0 47.847 1.56236 8 0.000320435 205.097 1 temp/skin_05_0_UB.mzML314 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 1253 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986586 378783.0 195.094 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_05_1440_1.mzML1253 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2341 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986582 525959.0 365.225 3.04882 8 0.000915527 300.29 1 temp/skin_10_90_UB.mzML2341 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 509 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986582 392651.0 77.7023 4.47721 10 0.00131226 293.098 1 temp/bld_plt2_01_30_1.mzML509 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 675 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986567 321284.0 104.573 4.37309 10 0.00128174 293.098 1 temp/bld_plt2_08_360_1.mzML675 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 674 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986563 795685.0 104.315 3.85248 9 0.00112915 293.098 1 temp/bld_plt1_02_60_1.mzML674 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136069 159 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986537 83995.2 23.6423 1.53251 9 0.000320435 209.092 1 temp/bld_plt2_08_60_1.mzML159 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00005435779 869 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986531 605279.0 134.812 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_10_1440_1.mzML869 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 769 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986527 627591.0 118.859 0.10484 9 3.05176e-05 291.086 1 temp/skin_09_90_FH.mzML769 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003136025 1990 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986522 25630000.0 308.146 4.51294 5 0.00137329 304.3 1 temp/derm_000092449.mzML1990 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010107223 1155 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986519 615417.0 180.355 0.161373 9 3.05176e-05 189.112 1 temp/skin_09_1440_FH.mzML1155 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1002 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986513 571029.0 156.195 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_04_60_1.mzML1002 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 747 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98651 550204.0 117.135 0.629043 10 0.000183105 291.086 1 temp/skin_05_60_FH.mzML747 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679518 295 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986502 194378.0 45.2099 1.11597 7 0.000228882 205.097 1 temp/skin_10_360_OF.mzML295 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 582 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986502 733781.0 89.3787 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_07_600_1.mzML582 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681786 1317 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986493 256314.0 205.207 0.953041 4 0.000244141 256.17 1 temp/bld_plt1_07_600_1.mzML1317 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00003134732 2337 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986491 224500.0 364.213 2.2358 9 0.000671387 300.29 1 temp/skin_09_600_UB.mzML2337 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 1096 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986491 400749.0 171.285 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_11_120_1.mzML1096 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 787 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98649 529068.0 119.899 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_01_720_1.mzML787 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 137 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.986485 364511.0 20.3046 2.53132 12 0.000595093 235.093 1 temp/bld_plt2_09_480_1.mzML137 1 CCMSLIB00005435779 491 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986484 568538.0 75.0798 4.26896 9 0.00125122 293.098 1 temp/bld_plt2_02_120_1.mzML491 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 714 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98647 309058.0 112.353 1.57261 10 0.000457764 291.086 1 temp/skin_02_90_OF.mzML714 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 1264 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986469 221121.0 196.837 4.26896 9 0.00125122 293.098 1 temp/bld_plt1_09_600_1.mzML1264 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 507 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986467 370285.0 77.6233 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_09_480_1.mzML507 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 126 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.986451 476707.0 18.823 2.53132 12 0.000595093 235.093 1 temp/bld_plt2_08_60_1.mzML126 1 CCMSLIB00003140174 1753 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986451 413819.0 276.842 3.19954 9 0.000915527 286.144 1 temp/bld_plt1_03_360_1.mzML1753 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00003136000 111 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98645 4356530.0 16.4607 0.86647 6 0.000152588 176.103 1 temp/skin_10_1440_OF.mzML111 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00005435779 1077 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986438 259739.0 166.06 4.78957 9 0.00140381 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML1077 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 285 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986434 1179040.0 44.249 3.54012 9 0.0010376 293.098 1 temp/bld_plt2_07_480_1.mzML285 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003140174 1758 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986434 518518.0 276.683 3.62615 9 0.0010376 286.144 1 temp/bld_plt1_11_90_1.mzML1758 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00006679850 771 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986429 258838.0 120.894 0.733883 10 0.000213623 291.086 1 temp/skin_08_480_UB.mzML771 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 291 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986425 654627.0 45.2318 3.9566 9 0.00115967 293.098 1 temp/bld_plt2_09_720_1.mzML291 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 294 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986423 608647.0 45.2185 4.47721 9 0.00131226 293.098 1 temp/bld_plt2_trep_09_120_T2.mzML294 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 752 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986414 691669.0 118.568 0.10484 10 3.05176e-05 291.086 1 temp/skin_09_240_OF.mzML752 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00004684181 742 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986413 570971.0 115.554 0.733883 10 0.000213623 291.086 1 temp/skin_05_1440_OF.mzML742 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00006679657 99 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986411 701518.0 14.6836 0.684352 4 0.000106812 156.077 1 temp/derm_000092416.mzML99 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003136025 2023 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986402 1249000.0 311.703 3.81092 4 0.00115967 304.3 1 temp/skin_09_600_OF.mzML2023 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00006679657 108 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986378 810077.0 16.033 0.684352 4 0.000106812 156.077 1 temp/bld_plt1_02_90_1.mzML108 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 879 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986377 487007.0 136.248 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_11_600_1.mzML879 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003140174 1759 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986376 312580.0 275.855 3.7328 9 0.00106812 286.144 1 temp/bld_plt2_03_120_1.mzML1759 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00005435779 1069 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986374 315824.0 165.727 3.85248 9 0.00112915 293.098 1 temp/bld_plt1_01_600_1.mzML1069 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 679 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986374 529217.0 104.566 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_02_0_1.mzML679 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1429 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986374 363179.0 225.358 3.12363 10 0.000915527 293.098 1 temp/bld_plt1_10_360_1.mzML1429 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1766 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986373 249709.0 276.691 0.746558 10 0.000213623 286.144 1 temp/bld_plt2_10_240_1.mzML1766 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679850 756 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986365 669467.0 119.863 1.25809 10 0.000366211 291.086 1 temp/skin_08_60_OF.mzML756 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679850 768 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986359 331900.0 121.549 0.0 10 0.0 291.086 1 temp/skin_04_30_OF.mzML768 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003136025 2054 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986359 1342670.0 312.36 3.10891 5 0.000946045 304.3 1 temp/skin_11_1440_OF.mzML2054 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003140174 1751 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98635 1076060.0 276.673 3.19954 10 0.000915527 286.144 1 temp/bld_plt1_05_480_1.mzML1751 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00005435779 572 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98633 675308.0 89.0876 3.436 10 0.00100708 293.098 1 temp/bld_plt1_03_480_1.mzML572 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 355 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98632 204580.0 54.4266 1.48796 7 0.000305176 205.097 1 temp/skin_11_360_UB.mzML355 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 1163 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986318 347612.0 180.573 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_03_480_1.mzML1163 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 393 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986316 292073.0 61.1839 0.892775 7 0.000183105 205.097 1 temp/skin_08_480_UB.mzML393 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006679971 605 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986314 192170.0 93.2668 0.314521 8 9.15527e-05 291.086 1 temp/skin_04_60_FH.mzML605 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 688 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986314 556874.0 104.769 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_01_720_1.mzML688 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 345 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986305 214811.0 52.9278 1.19037 7 0.000244141 205.097 1 temp/skin_07_360_FH.mzML345 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 717 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986282 590072.0 110.872 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_04_600_1.mzML717 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000841613 1515 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98628 257918.0 237.324 1.58832 5 0.000305176 192.138 1 temp/bld_plt2_04_360_1.mzML1515 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00006679518 375 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986278 338320.0 59.3592 0.37199 7 7.62939e-05 205.097 1 temp/skin_08_0_OF.mzML375 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 384 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986273 395836.0 59.3737 3.22775 10 0.000946045 293.098 1 temp/bld_plt2_10_90_1.mzML384 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 100 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98626 14815900.0 14.7216 1.07541 4 0.000167847 156.077 1 temp/skin_03_360_UB.mzML100 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 1257 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986259 292943.0 195.844 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_07_600_1.mzML1257 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1804 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986253 278997.0 277.077 0.533256 11 0.000152588 286.144 1 temp/skin_04_720_FH.mzML1804 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005767848 1751 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986249 186050.0 276.466 0.106651 10 3.05176e-05 286.144 1 temp/bld_plt1_10_120_1.mzML1751 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005767848 1767 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986244 747854.0 276.493 0.0 11 0.0 286.144 1 temp/bld_plt2_09_0_1.mzML1767 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00003137613 106 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986233 361811.0 15.7596 1.75985 7 0.000320435 182.081 1 temp/derm_000092451.mzML106 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00000205165 290 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986218 194423.0 44.6901 0.967173 7 0.000198364 205.097 1 temp/skin_07_240_OF.mzML290 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00013655151 125 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.986212 376891.0 18.7554 2.01207 11 0.000473022 235.092 1 temp/bld_plt1_09_60_1.mzML125 1 CCMSLIB00005435779 289 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986212 2144910.0 44.0345 3.33187 9 0.000976562 293.098 1 temp/bld_plt1_01_720_1.mzML289 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681786 1331 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98621 553636.0 205.215 0.953041 3 0.000244141 256.17 1 temp/bld_plt1_02_90_1.mzML1331 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00003136000 107 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98621 12162400.0 15.55 0.433235 6 7.62939e-05 176.103 1 temp/skin_10_0_OF.mzML107 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00000205165 312 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986207 156596.0 47.9215 1.33916 7 0.000274658 205.097 1 temp/skin_10_600_FH.mzML312 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 975 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986204 392846.0 150.358 4.89369 10 0.00143433 293.098 1 temp/bld_plt1_05_600_1.mzML975 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006115149 583 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986189 266977.0 92.8985 0.943564 9 0.000274658 291.086 1 temp/skin_01_360_UB.mzML583 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00005435779 577 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986182 765697.0 89.4251 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_11_90_1.mzML577 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 726 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986182 710928.0 114.903 0.838723 10 0.000244141 291.086 1 temp/skin_01_480_UB.mzML726 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 308 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98617 704498.0 47.8976 3.436 10 0.00100708 293.098 1 temp/bld_plt2_trep_09_120_T1.mzML308 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138424 2060 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986167 1639620.0 312.979 29.2849 4 0.00891113 304.3 1 temp/skin_11_480_OF.mzML2060 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005435779 1003 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986159 656994.0 155.321 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_05_60_1.mzML1003 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 977 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986157 514832.0 151.352 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_07_120_1.mzML977 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 747 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986151 379006.0 114.309 1.25809 10 0.000366211 291.086 1 temp/skin_11_1440_FH.mzML747 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1004 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98615 490083.0 155.967 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_11_120_1.mzML1004 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1742 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986147 1108400.0 275.775 0.533256 11 0.000152588 286.144 1 temp/bld_plt2_05_30_1.mzML1742 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679850 712 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986135 618727.0 114.972 0.524202 10 0.000152588 291.086 1 temp/skin_01_1440_FH.mzML712 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679971 746 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986129 491930.0 117.271 1.46777 9 0.000427246 291.086 1 temp/skin_08_240_FH.mzML746 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003134732 2346 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986107 1862260.0 363.517 1.82929 9 0.000549316 300.29 1 temp/skin_10_600_OF.mzML2346 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 865 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986096 633097.0 133.4 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_05_1440_1.mzML865 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1344 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986095 357911.0 211.483 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_04_240_1.mzML1344 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986087 5442800.0 14.6768 0.784204 8 0.000137329 175.119 1 temp/skin_10_480_FH.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00006679072 123 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986086 478828.0 18.3324 3.10612 5 0.00050354 162.113 1 temp/bld_plt1_07_120_1.mzML123 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037054 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679072 CCMSLIB00005435779 284 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986084 2964180.0 43.6917 2.81127 9 0.000823975 293.098 1 temp/bld_plt1_10_1440_1.mzML284 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135371 164 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986081 4519700.0 24.745 19.8449 7 0.0032959 166.086 1 temp/bld_plt2_03_60_1.mzML164 1 Spectral Match to DL-Phenylalanine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 166.083 165.079 1.0 150301 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive GNPS-NIST14-MATCHES 166.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00003135371 CCMSLIB00005435779 395 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986072 336612.0 60.6339 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_trep_09_120_T3.mzML395 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 785 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986069 469224.0 120.575 3.74836 9 0.00109863 293.098 1 temp/bld_plt1_09_120_1.mzML785 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2354 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986058 635282.0 364.921 2.54068 9 0.000762939 300.29 1 temp/skin_10_30_UB.mzML2354 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 1.0 544310 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) 3.0 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 CCMSLIB00000205165 387 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986055 270554.0 60.5717 1.78555 7 0.000366211 205.097 1 temp/skin_08_30_OF.mzML387 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00000841613 1525 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986052 221912.0 237.334 1.5089 5 0.000289917 192.138 1 temp/bld_plt2_trep_09_120_T1.mzML1525 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00005735401 153 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986051 519301.0 22.557 0.227655 7 6.10352e-05 268.104 1 temp/skin_10_0_OF.mzML153 1 Massbank:EQ330403 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005735401 CCMSLIB00005435779 680 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98605 626778.0 104.719 4.37309 9 0.00128174 293.098 1 temp/bld_plt1_05_600_1.mzML680 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1773 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986044 696313.0 276.153 0.426604 11 0.00012207 286.144 1 temp/bld_plt2_09_90_1.mzML1773 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 594 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986039 479024.0 90.6613 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML594 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010108592 166 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98602 4304760.0 24.7557 2.38869 7 0.000396729 166.086 1 temp/bld_plt2_03_1440_1.mzML166 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00005435779 1180 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.986007 500372.0 185.782 4.37309 9 0.00128174 293.098 1 temp/bld_plt1_07_1440_1.mzML1180 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138270 99 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985997 722893.0 14.8098 0.0 8 0.0 175.119 1 temp/derm_000092415.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00000222069 714 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985991 487152.0 109.123 2.621 9 0.000762939 291.086 1 temp/skin_03_360_UB.mzML714 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00005767848 1756 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985973 271896.0 276.761 0.319953 10 9.15527e-05 286.144 1 temp/bld_plt1_03_90_1.mzML1756 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679971 699 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985972 207845.0 108.572 1.46777 7 0.000427246 291.086 1 temp/skin_09_720_UB.mzML699 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005767848 1727 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985964 358999.0 276.161 0.213302 10 6.10352e-05 286.144 1 temp/bld_plt1_10_0_1.mzML1727 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679850 710 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985957 472084.0 109.939 0.733883 10 0.000213623 291.086 1 temp/skin_05_480_UB.mzML710 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003136025 2042 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98595 12352600.0 311.576 3.00862 6 0.000915527 304.3 1 temp/skin_11_1440_FH.mzML2042 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00006679266 1292 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985948 418250.0 205.087 0.833911 3 0.000213623 256.17 1 temp/bld_plt1_02_480_1.mzML1292 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679266 1316 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985948 342240.0 205.33 1.1913 3 0.000305176 256.17 1 temp/skin_08_480_OF.mzML1316 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 110 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985939 478563.0 16.5815 4.47721 9 0.00131226 293.098 1 temp/bld_plt2_blk_05.mzML110 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1793 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985932 549944.0 274.083 0.746558 11 0.000213623 286.144 1 temp/skin_04_600_FH.mzML1793 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679971 704 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985927 334873.0 112.277 0.419362 9 0.00012207 291.086 1 temp/skin_08_480_OF.mzML704 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 779 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985917 486795.0 119.969 4.68545 9 0.00137329 293.098 1 temp/bld_plt1_05_600_1.mzML779 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 389 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985912 499843.0 59.866 2.81127 10 0.000823975 293.098 1 temp/bld_plt2_04_90_1.mzML389 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 401 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985906 588961.0 63.0179 3.54012 9 0.0010376 293.098 1 temp/bld_plt2_07_0_1.mzML401 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1060 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985905 480445.0 164.981 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_10_1440_1.mzML1060 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 104 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985901 3124880.0 15.3807 2.01125 7 0.000366211 182.081 1 temp/skin_09_30_FH.mzML104 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 1339 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985898 309048.0 210.813 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_02_60_1.mzML1339 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137232 105 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98589 137444.0 15.5488 5.78238 6 0.00105286 182.081 1 temp/derm_000092379.mzML105 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00003138270 100 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985884 16293700.0 14.9066 0.0871338 8 1.52588e-05 175.119 1 temp/skin_02_90_FH.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005435779 296 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985881 920172.0 45.672 3.33187 9 0.000976562 293.098 1 temp/bld_plt2_04_120_1.mzML296 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 312 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985874 270455.0 47.9661 1.19037 7 0.000244141 205.097 1 temp/skin_03_720_UB.mzML312 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00004691218 156 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985873 64419.9 23.5833 1.09465 9 0.000228882 209.092 1 temp/bld_plt1_10_120_1.mzML156 1 L-kynurenine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000155 [M+H]+ 209.092 0.0 1.0 Nc1ccccc1C(=O)C[C@H](N)C(=O)O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 positive MONA 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691218 CCMSLIB00005435779 1084 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985869 332115.0 168.106 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_10_120_1.mzML1084 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 132 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.985867 355901.0 19.7135 2.92075 12 0.000686646 235.093 1 temp/bld_plt2_03_720_1.mzML132 1 CCMSLIB00005435779 581 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98586 392579.0 89.5135 4.47721 9 0.00131226 293.098 1 temp/bld_plt2_03_720_1.mzML581 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 785 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985858 536208.0 121.099 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_11_480_1.mzML785 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 729 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985845 423814.0 112.733 0.838723 9 0.000244141 291.086 1 temp/skin_04_600_OF.mzML729 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 412 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985837 352407.0 63.2115 3.64424 10 0.00106812 293.098 1 temp/bld_plt2_trep_09_120_T1.mzML412 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003140174 1773 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985832 755698.0 276.188 3.3062 10 0.000946045 286.144 1 temp/bld_plt2_trep_09_120_T3.mzML1773 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985828 12207900.0 14.3296 0.0871338 8 1.52588e-05 175.119 1 temp/skin_01_360_OF.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005767848 1743 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985819 664511.0 276.395 0.106651 10 3.05176e-05 286.144 1 temp/bld_plt2_10_720_1.mzML1743 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 1085 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985811 367653.0 167.195 4.68545 9 0.00137329 293.098 1 temp/bld_plt1_11_0_1.mzML1085 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006356283 1668 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985806 852896.0 260.539 83.5165 2 0.0147858 177.055 1 temp/skin_05_720_FH.mzML1668 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006679971 805 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985795 316742.0 122.225 0.943564 10 0.000274658 291.086 1 temp/skin_03_90_UB.mzML805 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679518 302 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985778 273684.0 46.1225 1.19037 7 0.000244141 205.097 1 temp/skin_03_30_UB.mzML302 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013655151 128 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.985749 541993.0 19.0142 1.23321 12 0.000289917 235.092 1 temp/bld_plt2_04_720_1.mzML128 1 CCMSLIB00006679657 96 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985744 4940930.0 14.2086 0.195529 4 3.05176e-05 156.077 1 temp/skin_07_60_OF.mzML96 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010107223 1190 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985743 858460.0 179.554 0.645492 9 0.00012207 189.112 1 temp/skin_11_1440_UB.mzML1190 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1244 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985742 330904.0 195.756 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_02_600_1.mzML1244 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134625 600 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985737 274441.0 92.2891 0.943564 8 0.000274658 291.086 1 temp/skin_02_1440_UB.mzML600 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00005435779 956 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985734 501470.0 149.64 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_09_60_1.mzML956 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1391 ccms_peak/raw_data/diphen_calcurve_100ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985733 414406.0 204.753 1.31043 4 0.000335693 256.17 1 temp/diphen_calcurve_100ngmL_1.mzML1391 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00010108592 165 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985732 3406030.0 24.846 2.57244 7 0.000427246 166.086 1 temp/bld_plt1_11_0_1.mzML165 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003134732 2384 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985725 205857.0 364.689 1.21953 8 0.000366211 300.289 1 temp/skin_01_60_FH.mzML2384 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 1.0 544310 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) 3.0 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 CCMSLIB00003140174 1766 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985723 455924.0 276.83 3.83945 9 0.00109863 286.144 1 temp/bld_plt2_09_30_1.mzML1766 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00005435779 1069 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985721 432064.0 165.28 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_08_600_1.mzML1069 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1349 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985712 376051.0 205.484 1.07217 4 0.000274658 256.17 1 temp/skin_11_720_FH.mzML1349 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003138270 96 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985705 3336520.0 14.3375 0.348535 8 6.10352e-05 175.119 1 temp/skin_01_90_OF.mzML96 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00005435779 961 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985703 496174.0 149.979 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_10_0_1.mzML961 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005885081 129 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985697 971356.0 19.0749 0.259941 8 4.57764e-05 176.103 1 temp/skin_08_30_FH.mzML129 1 Citruline - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 176.103 0.0 1.0 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O InChI=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)/t4-/m0/s1 1.0 Positive GNPS-LIBRARY 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00005885081 CCMSLIB00006679469 630 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985695 445871.0 97.1924 1.01688 3 0.000183105 180.066 1 temp/bld_plt2_09_0_1.mzML630 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010107223 1168 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985686 921596.0 179.659 0.161373 9 3.05176e-05 189.112 1 temp/skin_11_360_FH.mzML1168 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 721 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98568 474256.0 109.927 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_02_90_1.mzML721 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 126 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.985658 448580.0 18.8803 2.92075 12 0.000686646 235.093 1 temp/bld_plt2_05_0_1.mzML126 1 CCMSLIB00005435779 399 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985654 457248.0 61.0231 3.12363 9 0.000915527 293.098 1 temp/bld_plt2_05_90_1.mzML399 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1009 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985649 174581.0 154.767 4.78957 10 0.00140381 293.098 1 temp/bld_plt2_01_240_1.mzML1009 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1007 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985635 538822.0 155.825 3.85248 9 0.00112915 293.098 1 temp/bld_plt1_03_360_1.mzML1007 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1777 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985633 668490.0 276.888 0.426604 11 0.00012207 286.144 1 temp/bld_plt1_trep_09_120_T2.mzML1777 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 504 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985633 549551.0 77.7303 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_08_480_1.mzML504 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 388 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985627 290273.0 61.2849 0.223194 7 4.57764e-05 205.097 1 temp/skin_08_240_OF.mzML388 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 726 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985615 702197.0 112.994 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_11_1440_1.mzML726 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136069 159 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98561 80377.7 23.5468 1.82441 9 0.00038147 209.092 1 temp/bld_plt2_01_240_1.mzML159 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00005435779 488 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985604 510975.0 75.198 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_03_30_1.mzML488 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1055 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9856 417756.0 165.195 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_10_0_1.mzML1055 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 99 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985589 7314200.0 14.6223 0.293293 4 4.57764e-05 156.077 1 temp/skin_02_60_FH.mzML99 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003137613 136 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98558 393826.0 20.977 1.25703 7 0.000228882 182.081 1 temp/derm_000092372.mzML136 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00003139550 175 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98558 153647.0 26.5824 0.586587 5 9.15527e-05 156.077 1 temp/bld_plt1_02_60_1.mzML175 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00010145054 118 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985574 913376.0 17.8311 0.448544 8 7.62939e-05 170.092 1 temp/bld_plt1_01_720_1.mzML118 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00006679518 276 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985549 189278.0 43.2966 1.26476 7 0.000259399 205.097 1 temp/bld_plt2_03_30_1.mzML276 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 601 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985521 495703.0 92.852 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_07_90_1.mzML601 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 767 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985516 749128.0 116.996 0.209681 10 6.10352e-05 291.086 1 temp/skin_11_720_UB.mzML767 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006681786 1315 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985509 400051.0 204.746 0.953041 4 0.000244141 256.17 1 temp/bld_plt2_07_480_1.mzML1315 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00006679850 692 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985508 311422.0 110.271 0.943564 10 0.000274658 291.086 1 temp/skin_10_0_UB.mzML692 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679657 99 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985505 1521670.0 14.8941 0.195529 4 3.05176e-05 156.077 1 temp/skin_08_30_OF.mzML99 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679971 736 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985493 707324.0 115.768 0.314521 10 9.15527e-05 291.086 1 temp/skin_02_480_OF.mzML736 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 489 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985488 312208.0 75.0078 3.85248 9 0.00112915 293.098 1 temp/bld_plt2_04_90_1.mzML489 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 798 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985482 693786.0 120.974 0.629043 9 0.000183105 291.086 1 temp/skin_11_360_OF.mzML798 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00006679850 735 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985473 569251.0 116.559 1.15324 10 0.000335693 291.086 1 temp/skin_08_60_FH.mzML735 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 1057 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985442 428452.0 164.121 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_11_30_1.mzML1057 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 794 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985429 426155.0 122.438 3.9566 9 0.00115967 293.098 1 temp/bld_plt1_10_120_1.mzML794 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 389 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985429 707108.0 60.0855 3.01951 10 0.00088501 293.098 1 temp/bld_plt2_08_09_1.mzML389 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1070 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985428 319338.0 166.07 4.47721 9 0.00131226 293.098 1 temp/bld_plt1_09_120_1.mzML1070 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679139 130 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985419 919227.0 19.2145 0.693176 7 0.00012207 176.103 1 temp/skin_11_240_FH.mzML130 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00000222069 732 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985412 413886.0 112.405 2.51616 9 0.000732422 291.086 1 temp/skin_04_600_UB.mzML732 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00010107223 1169 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985411 766660.0 180.303 0.322746 9 6.10352e-05 189.112 1 temp/skin_05_0_OF.mzML1169 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679850 790 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985411 1097500.0 120.144 0.314521 10 9.15527e-05 291.086 1 temp/skin_11_480_OF.mzML790 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679850 911 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985408 257481.0 142.119 0.524202 10 0.000152588 291.086 1 temp/skin_07_360_FH.mzML911 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00013655151 126 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.985402 541638.0 18.7638 2.07698 11 0.000488281 235.092 1 temp/bld_plt2_03_30_1.mzML126 1 CCMSLIB00005435779 601 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985401 392046.0 93.0808 4.58133 9 0.00134277 293.098 1 temp/bld_plt2_10_30_1.mzML601 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 395 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985391 406770.0 60.8773 3.12363 10 0.000915527 293.098 1 temp/bld_plt2_03_240_1.mzML395 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137498 401 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98539 39206.0 60.9487 0.174268 7 3.05176e-05 175.119 1 temp/skin_08_600_FH.mzML401 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00010107223 1169 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985366 1242350.0 180.049 0.161373 9 3.05176e-05 189.112 1 temp/skin_03_30_OF.mzML1169 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 774 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985351 645700.0 119.69 3.85248 9 0.00112915 293.098 1 temp/bld_plt1_01_60_1.mzML774 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1155 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985344 985315.0 180.177 0.0 9 0.0 189.112 1 temp/skin_03_0_OF.mzML1155 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 408 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985331 581257.0 62.4836 3.436 9 0.00100708 293.098 1 temp/bld_plt2_01_30_1.mzML408 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1063 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985321 400255.0 165.288 4.06072 9 0.00119019 293.098 1 temp/bld_plt1_01_60_1.mzML1063 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1057 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98532 282280.0 164.987 4.99781 10 0.00146484 293.098 1 temp/bld_plt1_trep_07_120_T3.mzML1057 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134625 923 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985315 237136.0 142.783 0.629043 8 0.000183105 291.086 1 temp/skin_07_120_UB.mzML923 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00006679654 120 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985302 1277660.0 17.6572 3.67087 4 0.000595093 162.113 1 temp/bld_plt1_10_600_1.mzML120 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00005435779 308 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985291 853539.0 47.402 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_02_1440_1.mzML308 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 670 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985289 556853.0 104.262 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_03_480_1.mzML670 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 699 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985287 377603.0 106.416 0.314521 9 9.15527e-05 291.086 1 temp/skin_03_1440_FH.mzML699 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00000205165 319 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985281 164012.0 49.2651 1.19037 7 0.000244141 205.097 1 temp/skin_09_1440_UB.mzML319 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010107223 1165 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985276 988095.0 179.726 0.0806865 9 1.52588e-05 189.112 1 temp/skin_03_240_FH.mzML1165 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00004684181 728 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98527 885863.0 116.355 0.524202 11 0.000152588 291.086 1 temp/skin_01_600_UB.mzML728 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00005732078 150 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985248 429528.0 22.3982 0.341482 4 9.15527e-05 268.104 1 temp/skin_03_90_OF.mzML150 1 Massbank:EQ330402 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732078 CCMSLIB00005435779 989 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985241 330983.0 151.871 4.89369 10 0.00143433 293.098 1 temp/bld_plt1_11_0_1.mzML989 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136000 106 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98524 215258.0 15.9302 0.519882 6 9.15527e-05 176.103 1 temp/derm_000092425.mzML106 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00005435779 1266 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985238 362475.0 196.881 3.9566 9 0.00115967 293.098 1 temp/bld_plt1_07_120_1.mzML1266 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 698 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985237 299556.0 106.397 4.26896 10 0.00125122 293.098 1 temp/bld_plt2_08_60_1.mzML698 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1062 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985233 441887.0 164.733 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_01_360_1.mzML1062 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 317 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985231 336106.0 47.9851 0.743979 7 0.000152588 205.097 1 temp/skin_05_480_UB.mzML317 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138270 95 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985225 5495290.0 14.0693 0.174268 8 3.05176e-05 175.119 1 temp/skin_01_240_OF.mzML95 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003137498 103 ccms_peak/raw_data/derm_000092444.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985217 657179.0 15.4708 0.0871338 8 1.52588e-05 175.119 1 temp/derm_000092444.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00010108592 163 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98521 2788680.0 24.5348 2.75618 6 0.000457764 166.086 1 temp/bld_plt2_03_720_1.mzML163 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00003136099 162 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985194 76165.9 24.1994 1.45953 8 0.000305176 209.092 1 temp/bld_plt1_02_600_1.mzML162 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00005435779 502 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985183 551568.0 77.8976 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_10_30_1.mzML502 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 382 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985175 503401.0 59.6089 3.436 9 0.00100708 293.098 1 temp/bld_plt2_02_720_1.mzML382 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 616 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985167 823622.0 95.6682 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_10_60_1.mzML616 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 288 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985166 224598.0 43.7832 0.892775 7 0.000183105 205.097 1 temp/skin_05_120_UB.mzML288 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679657 100 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985166 6599610.0 14.905 0.0977645 4 1.52588e-05 156.077 1 temp/skin_09_240_UB.mzML100 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003140174 1770 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985151 341952.0 276.078 4.05276 9 0.00115967 286.144 1 temp/bld_plt1_11_0_1.mzML1770 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00005435779 1249 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985139 339203.0 196.201 4.26896 9 0.00125122 293.098 1 temp/bld_plt1_01_120_1.mzML1249 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 604 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985134 439085.0 93.0978 4.37309 10 0.00128174 293.098 1 temp/bld_plt2_08_480_1.mzML604 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678967 116 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985133 645392.0 18.1047 2.72962 5 0.000442505 162.112 1 temp/bld_plt1_01_0_1.mzML116 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037442 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678967 CCMSLIB00006679266 1389 ccms_peak/raw_data/diphen_calcurve_100ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985129 605461.0 204.038 1.90608 4 0.000488281 256.17 1 temp/diphen_calcurve_100ngmL_3.mzML1389 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 1275 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985124 301616.0 197.739 4.58133 10 0.00134277 293.098 1 temp/bld_plt1_10_600_1.mzML1275 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 705 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985122 418374.0 110.841 0.733883 9 0.000213623 291.086 1 temp/skin_01_120_FH.mzML705 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 1050 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985122 472509.0 164.811 3.9566 9 0.00115967 293.098 1 temp/bld_plt1_09_60_1.mzML1050 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1164 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985112 408788.0 180.564 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_08_600_1.mzML1164 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1147 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985108 441918.0 180.234 0.24206 9 4.57764e-05 189.112 1 temp/skin_01_240_UB.mzML1147 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006678577 139 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9851 372047.0 20.9968 0.598023 5 0.00012207 204.123 1 temp/bld_plt1_02_480_1.mzML139 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00005435779 1289 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985092 439186.0 201.078 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_05_60_1.mzML1289 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1149 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985084 483593.0 179.507 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_01_0_1.mzML1149 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 701 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985072 321485.0 108.22 4.68545 9 0.00137329 293.098 1 temp/bld_plt2_10_30_1.mzML701 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 124 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.985063 350540.0 18.7776 1.68755 12 0.000396729 235.092 1 temp/bld_plt1_10_360_1.mzML124 1 CCMSLIB00005435779 1254 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985061 305432.0 195.712 4.58133 9 0.00134277 293.098 1 temp/bld_plt1_05_480_1.mzML1254 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 971 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985057 392327.0 150.345 4.37309 9 0.00128174 293.098 1 temp/bld_plt1_07_600_1.mzML971 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681786 1336 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985025 256001.0 205.213 2.50173 3 0.000640869 256.169 1 temp/skin_11_360_FH.mzML1336 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00006679266 1368 ccms_peak/raw_data/diphen_1ulmL_test_LC_newmethod.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985023 579649.0 205.027 0.357391 4 9.15527e-05 256.17 1 temp/diphen_1ulmL_test_LC_newmethod.mzML1368 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00010145054 102 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985018 484831.0 15.2586 0.179418 6 3.05176e-05 170.092 1 temp/bld_plt1_08_600_1.mzML102 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00003134625 705 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.985007 182932.0 108.82 0.838723 8 0.000244141 291.086 1 temp/skin_09_720_FH.mzML705 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00005435779 976 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984994 386696.0 151.447 4.68545 10 0.00137329 293.098 1 temp/bld_plt1_trep_10_120_T1.mzML976 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1081 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984989 453898.0 170.188 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_07_1440_1.mzML1081 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1779 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984986 363939.0 274.833 1.06651 10 0.000305176 286.144 1 temp/skin_04_0_FH.mzML1779 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 320 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984971 967018.0 48.6243 3.74836 9 0.00109863 293.098 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML320 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1766 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984967 398426.0 275.903 0.0 10 0.0 286.144 1 temp/bld_plt2_trep_09_120_T1.mzML1766 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 1061 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984958 410717.0 165.21 4.26896 9 0.00125122 293.098 1 temp/bld_plt1_05_480_1.mzML1061 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 872 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98493 390490.0 134.863 4.06072 9 0.00119019 293.098 1 temp/bld_plt1_03_480_1.mzML872 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 133 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.984926 281084.0 19.8508 1.81736 11 0.000427246 235.092 1 temp/bld_plt1_01_600_1.mzML133 1 CCMSLIB00005435779 90 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98492 469759.0 13.3402 3.74836 9 0.00109863 293.098 1 temp/bld_plt1_08_600_1.mzML90 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 166 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984919 114155.0 24.82 1.07541 4 0.000167847 156.077 1 temp/bld_plt2_02_720_1.mzML166 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010107223 1147 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984915 831018.0 179.648 0.24206 9 4.57764e-05 189.112 1 temp/skin_09_30_UB.mzML1147 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1065 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984902 305081.0 165.346 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_03_480_1.mzML1065 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136025 2048 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984898 1219090.0 315.173 3.81092 5 0.00115967 304.3 1 temp/skin_02_720_FH.mzML2048 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010107223 1184 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984888 991971.0 182.239 1.12961 9 0.000213623 189.112 1 temp/skin_09_720_FH.mzML1184 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1010 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984884 436730.0 156.542 4.26896 9 0.00125122 293.098 1 temp/bld_plt1_04_600_1.mzML1010 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 965 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984871 548270.0 149.456 3.64424 9 0.00106812 293.098 1 temp/bld_plt1_05_1440_1.mzML965 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 936 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984871 360528.0 141.932 0.838723 9 0.000244141 291.086 1 temp/skin_03_480_OF.mzML936 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00006681786 1311 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984866 526808.0 204.443 0.476521 4 0.00012207 256.17 1 temp/bld_plt1_08_240_1.mzML1311 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00006679266 1315 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984857 471381.0 204.646 2.62086 3 0.000671387 256.169 1 temp/skin_10_720_FH.mzML1315 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 592 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984816 290139.0 90.3619 4.37309 9 0.00128174 293.098 1 temp/bld_plt2_02_360_1.mzML592 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1146 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98481 731582.0 180.178 0.887552 9 0.000167847 189.112 1 temp/skin_10_30_OF.mzML1146 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 673 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984809 699449.0 104.331 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_01_60_1.mzML673 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 322 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984808 255464.0 49.3066 1.48796 7 0.000305176 205.097 1 temp/skin_03_720_FH.mzML322 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010107223 1156 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984791 448457.0 180.31 0.403433 9 7.62939e-05 189.112 1 temp/skin_02_480_OF.mzML1156 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000205165 297 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984791 232440.0 45.0339 2.23194 7 0.000457764 205.097 1 temp/bld_plt2_11_240_1.mzML297 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010145054 153 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98479 54188.9 23.1476 0.0897088 6 1.52588e-05 170.092 1 temp/bld_plt2_04_0_1.mzML153 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00003138424 2057 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984778 512016.0 312.548 30.1875 4 0.00918579 304.3 1 temp/skin_11_240_OF.mzML2057 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005767848 1761 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984778 1122090.0 277.107 0.639907 11 0.000183105 286.144 1 temp/bld_plt1_09_1440_1.mzML1761 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 290 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984776 941951.0 44.5398 4.47721 9 0.00131226 293.098 1 temp/bld_plt2_09_0_1.mzML290 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 686 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984771 338005.0 105.363 4.16484 9 0.0012207 293.098 1 temp/bld_plt2_03_30_1.mzML686 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136025 2065 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984769 1687990.0 313.419 3.2092 4 0.000976562 304.3 1 temp/skin_11_360_OF.mzML2065 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005435779 756 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984752 651046.0 116.89 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_11_30_1.mzML756 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 294 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984739 178746.0 44.4752 1.48796 7 0.000305176 205.097 1 temp/skin_04_720_UB.mzML294 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005464429 163 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984735 85123.3 24.2759 1.45953 8 0.000305176 209.092 1 temp/bld_plt2_02_120_1.mzML163 1 KYNURENINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 209.092 208.085 1.0 343-65-7 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 1.0 Positive GNPS-MSMLS 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464429 CCMSLIB00010107223 1161 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98473 937746.0 179.937 0.484119 9 9.15527e-05 189.112 1 temp/skin_10_30_FH.mzML1161 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1180 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984724 1415490.0 180.212 1.53304 9 0.000289917 189.112 1 temp/skin_09_90_OF_20200811221253.mzML1180 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005732453 152 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98472 517944.0 22.4729 0.45531 3 0.00012207 268.104 1 temp/skin_01_30_UB.mzML152 1 Massbank:EQ330401 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732453 CCMSLIB00006678905 142 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984716 579748.0 21.0996 2.23709 6 0.000335693 150.058 1 temp/skin_02_1440_UB.mzML142 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00013655151 134 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.984706 337572.0 19.7103 2.46641 12 0.000579834 235.093 1 temp/bld_plt2_01_30_1.mzML134 1 CCMSLIB00010107223 1165 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984704 812933.0 179.454 0.968238 9 0.000183105 189.112 1 temp/skin_09_480_UB.mzML1165 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003134732 2367 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984703 315825.0 365.666 2.84557 9 0.000854492 300.29 1 temp/skin_10_60_OF.mzML2367 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 1.0 544310 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) 3.0 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 CCMSLIB00006679657 95 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98468 1365950.0 14.1736 0.195529 4 3.05176e-05 156.077 1 temp/skin_05_1440_UB.mzML95 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 583 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984674 350018.0 89.335 4.06072 9 0.00119019 293.098 1 temp/bld_plt2_11_60_1.mzML583 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 900 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984672 309910.0 136.877 4.68545 10 0.00137329 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML900 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679257 160 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984665 672109.0 23.8395 2.29682 4 0.00038147 166.086 1 temp/skin_05_720_OF.mzML160 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00010145054 159 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984662 76265.4 23.6319 0.269126 7 4.57764e-05 170.092 1 temp/bld_plt1_09_60_1.mzML159 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00005435779 483 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984657 413968.0 75.2823 4.37309 10 0.00128174 293.098 1 temp/bld_plt2_07_240_1.mzML483 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 685 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984657 260127.0 104.541 4.47721 10 0.00131226 293.098 1 temp/bld_plt2_11_60_1.mzML685 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135625 663 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984653 323385.0 104.61 0.733883 8 0.000213623 291.086 1 temp/skin_01_90_UB.mzML663 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003134625 720 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984651 334781.0 109.099 0.209681 8 6.10352e-05 291.086 1 temp/skin_05_240_OF.mzML720 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00005435779 1368 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984639 272571.0 212.791 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_07_30_1.mzML1368 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2354 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984629 288284.0 365.231 2.64231 8 0.000793457 300.29 1 temp/skin_09_720_FH.mzML2354 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 1.0 544310 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) 3.0 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 CCMSLIB00005885081 129 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984619 935066.0 18.8679 0.259941 8 4.57764e-05 176.103 1 temp/skin_01_720_OF.mzML129 1 Citruline - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 176.103 0.0 1.0 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O InChI=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)/t4-/m0/s1 1.0 Positive GNPS-LIBRARY 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00005885081 CCMSLIB00005435779 487 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984614 315890.0 74.6444 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_03_1440_1.mzML487 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1160 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984614 923680.0 179.633 0.645492 9 0.00012207 189.112 1 temp/skin_04_30_FH.mzML1160 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679971 621 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984603 283868.0 96.7134 1.36293 8 0.000396729 291.086 1 temp/skin_02_480_UB.mzML621 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 693 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9846 559647.0 106.297 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_11_0_1.mzML693 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135625 762 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984592 317670.0 121.622 0.943564 8 0.000274658 291.086 1 temp/skin_01_600_FH.mzML762 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006679657 136 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984573 484915.0 20.084 0.87988 4 0.000137329 156.077 1 temp/skin_09_30_FH.mzML136 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679971 740 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984555 456519.0 115.046 1.25809 9 0.000366211 291.086 1 temp/skin_08_600_UB.mzML740 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005767848 1745 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984552 648724.0 276.394 0.106651 10 3.05176e-05 286.144 1 temp/bld_plt2_03_720_1.mzML1745 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 966 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984548 563888.0 149.852 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_02_60_1.mzML966 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 733 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984539 391469.0 113.385 0.629043 9 0.000183105 291.086 1 temp/skin_05_30_OF.mzML733 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679971 747 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984535 561507.0 114.845 0.943564 10 0.000274658 291.086 1 temp/skin_03_60_UB.mzML747 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 973 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984526 334276.0 150.738 3.85248 9 0.00112915 293.098 1 temp/bld_plt1_09_600_1.mzML973 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138556 2355 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984524 152453.0 364.294 1.82929 8 0.000549316 300.29 1 temp/skin_01_240_OF.mzML2355 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00006356283 1705 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984523 1020300.0 261.967 82.7408 2 0.0146484 177.055 1 temp/skin_05_360_FH.mzML1705 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005435779 392 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984522 417859.0 60.8099 3.01951 10 0.00088501 293.098 1 temp/bld_plt2_04_120_1.mzML392 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1144 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984508 388218.0 180.045 1.12961 9 0.000213623 189.112 1 temp/skin_01_600_FH.mzML1144 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679657 198 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984506 88523.0 30.2771 0.0977645 4 1.52588e-05 156.077 1 temp/bld_plt2_09_30_1.mzML198 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005767848 1783 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984503 198195.0 274.619 1.17316 10 0.000335693 286.144 1 temp/skin_02_360_FH.mzML1783 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 385 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984496 490778.0 59.7394 3.33187 9 0.000976562 293.098 1 temp/bld_plt2_08_1440_1.mzML385 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1154 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984493 715711.0 180.25 0.806865 9 0.000152588 189.112 1 temp/skin_08_120_FH.mzML1154 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679657 96 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984493 9245360.0 14.3551 0.391058 4 6.10352e-05 156.077 1 temp/skin_09_90_UB.mzML96 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 879 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984491 369933.0 135.359 4.47721 10 0.00131226 293.098 1 temp/bld_plt1_09_600_1.mzML879 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1174 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984491 888506.0 179.401 1.04892 9 0.000198364 189.112 1 temp/skin_11_1440_FH.mzML1174 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000222069 711 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984468 351081.0 110.622 2.83068 9 0.000823975 291.086 1 temp/skin_04_360_UB.mzML711 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00005435779 687 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984454 567628.0 105.968 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_11_480_1.mzML687 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1160 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984453 376915.0 180.651 0.564806 9 0.000106812 189.112 1 temp/skin_01_480_FH.mzML1160 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679971 719 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984452 412771.0 113.158 0.419362 8 0.00012207 291.086 1 temp/skin_01_90_FH.mzML719 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006681786 1309 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98445 558419.0 204.905 0.833911 4 0.000213623 256.17 1 temp/bld_plt1_08_30_1.mzML1309 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00010107223 1155 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984447 656770.0 180.001 0.403433 9 7.62939e-05 189.112 1 temp/skin_07_90_OF.mzML1155 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 694 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984444 365029.0 105.98 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML694 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136099 148 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984438 57782.8 22.9173 1.45953 8 0.000305176 209.092 1 temp/bld_plt1_01_0_1.mzML148 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00005435779 1257 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984431 360213.0 195.733 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_08_600_1.mzML1257 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1344 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984412 355668.0 210.126 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_11_1440_1.mzML1344 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681786 1342 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984406 506958.0 206.046 2.14434 4 0.000549316 256.169 1 temp/skin_05_1440_UB.mzML1342 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00005435779 591 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984376 372815.0 91.5234 4.58133 9 0.00134277 293.098 1 temp/bld_plt2_03_120_1.mzML591 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139550 211 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984368 224561.0 31.1513 0.0 5 0.0 156.077 1 temp/skin_03_0_UB.mzML211 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00006681997 144 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984367 497181.0 21.2068 0.598023 4 0.00012207 204.123 1 temp/bld_plt2_05_30_1.mzML144 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032788 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681997 CCMSLIB00010108592 168 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984352 2438410.0 24.9136 2.84806 6 0.000473022 166.086 1 temp/bld_plt2_01_240_1.mzML168 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679657 93 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984345 7029900.0 13.9634 0.0977645 4 1.52588e-05 156.077 1 temp/skin_09_720_FH.mzML93 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679850 920 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984333 295748.0 141.738 0.733883 10 0.000213623 291.086 1 temp/skin_03_120_UB.mzML920 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005767848 1744 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984323 561986.0 276.01 1.06651 11 0.000305176 286.144 1 temp/bld_plt2_08_09_1.mzML1744 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00010107223 1148 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984313 609743.0 179.903 0.645492 9 0.00012207 189.112 1 temp/skin_02_90_FH.mzML1148 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1167 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984301 524400.0 180.518 0.806865 9 0.000152588 189.112 1 temp/skin_05_600_FH.mzML1167 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 691 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984299 318637.0 106.699 4.47721 9 0.00131226 293.098 1 temp/bld_plt2_03_120_1.mzML691 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678905 137 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984297 534161.0 20.3263 3.45732 6 0.000518799 150.059 1 temp/skin_11_600_UB.mzML137 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00005435779 494 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984287 271442.0 76.1372 4.06072 9 0.00119019 293.098 1 temp/bld_plt2_02_30_1.mzML494 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138270 99 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984286 6746900.0 14.7767 0.0871338 8 1.52588e-05 175.119 1 temp/skin_01_360_UB.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00000205165 399 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984274 189205.0 60.8194 1.04157 7 0.000213623 205.097 1 temp/derm_000092376.mzML399 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00000205165 298 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984269 216592.0 46.0858 0.892775 7 0.000183105 205.097 1 temp/skin_07_0_UB.mzML298 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010107223 1165 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984267 373690.0 180.659 0.484119 9 9.15527e-05 189.112 1 temp/skin_02_1440_OF.mzML1165 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1155 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984259 746773.0 179.388 0.645492 9 0.00012207 189.112 1 temp/skin_08_0_UB.mzML1155 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 596 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984253 249589.0 91.3354 4.58133 10 0.00134277 293.098 1 temp/bld_plt2_02_30_1.mzML596 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 896 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984247 443373.0 137.239 4.37309 9 0.00128174 293.098 1 temp/bld_plt1_10_600_1.mzML896 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 124 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.984231 487284.0 18.4968 1.88226 11 0.000442505 235.092 1 temp/bld_plt1_10_1440_1.mzML124 1 CCMSLIB00003140174 1754 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984222 263341.0 276.167 3.41285 9 0.000976562 286.144 1 temp/bld_plt2_10_90_1.mzML1754 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00003138424 2037 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984214 1372750.0 312.557 29.9869 4 0.00912476 304.3 1 temp/skin_11_60_FH.mzML2037 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003140174 1743 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984209 405934.0 276.916 3.09289 9 0.00088501 286.144 1 temp/bld_plt1_11_600_1.mzML1743 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00006679657 138 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984193 175796.0 20.1205 0.293293 4 4.57764e-05 156.077 1 temp/skin_09_120_FH.mzML138 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 1365 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984192 263835.0 212.222 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_11_480_1.mzML1365 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1067 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984169 341102.0 165.349 4.47721 9 0.00131226 293.098 1 temp/bld_plt1_11_90_1.mzML1067 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678966 111 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984158 314315.0 16.8308 1.30058 5 0.000335693 258.11 1 temp/derm_000092430.mzML111 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00005435779 780 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984141 249212.0 119.812 4.26896 9 0.00125122 293.098 1 temp/bld_plt2_03_720_1.mzML780 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1137 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98413 701532.0 179.996 0.161373 9 3.05176e-05 189.112 1 temp/skin_08_90_FH.mzML1137 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1169 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98413 512424.0 179.358 0.887552 9 0.000167847 189.112 1 temp/skin_02_1440_UB.mzML1169 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003139989 641 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984126 218132.0 100.286 0.419362 9 0.00012207 291.086 1 temp/skin_02_480_OF.mzML641 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00013655151 126 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.984122 369404.0 19.183 2.2717 12 0.000534058 235.093 1 temp/bld_plt1_01_120_1.mzML126 1 CCMSLIB00010107223 1161 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984122 864293.0 180.112 1.37167 9 0.000259399 189.112 1 temp/skin_08_30_OF.mzML1161 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679657 95 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984116 2027810.0 14.3487 0.488822 4 7.62939e-05 156.077 1 temp/skin_01_1440_FH.mzML95 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003137232 99 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984111 2405050.0 14.7403 6.95562 6 181.075 182.081 2 temp/skin_02_600_FH.mzML99 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00010107223 1153 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984109 746839.0 179.848 0.645492 9 0.00012207 189.112 1 temp/skin_08_1440_UB.mzML1153 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679971 758 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984108 564629.0 120.59 0.314521 9 9.15527e-05 291.086 1 temp/skin_08_1440_OF.mzML758 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010107223 1149 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984106 978871.0 180.262 0.887552 9 0.000167847 189.112 1 temp/skin_07_120_OF.mzML1149 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 875 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98409 487288.0 135.076 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_07_600_1.mzML875 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1175 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984087 1157050.0 179.574 0.806865 9 0.000152588 189.112 1 temp/skin_11_600_UB.mzML1175 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 916 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98408 653470.0 140.757 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_03_360_1.mzML916 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 714 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984079 599843.0 113.385 1.15324 9 0.000335693 291.086 1 temp/skin_02_120_OF.mzML714 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00000841613 1549 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984078 262354.0 237.658 1.42948 5 0.000274658 192.138 1 temp/skin_03_1440_OF.mzML1549 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00006679657 97 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984075 4471130.0 14.5157 0.195529 4 3.05176e-05 156.077 1 temp/skin_11_480_UB.mzML97 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 1341 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984067 267223.0 211.359 4.37309 9 0.00128174 293.098 1 temp/bld_plt1_01_120_1.mzML1341 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003140174 1763 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984065 707460.0 276.16 3.41285 9 0.000976562 286.144 1 temp/bld_plt2_trep_09_120_T2.mzML1763 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00006679657 96 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984038 5663170.0 14.3126 1.17317 4 0.000183105 156.077 1 temp/skin_02_120_UB.mzML96 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010107223 1173 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984037 853570.0 180.285 0.887552 9 0.000167847 189.112 1 temp/skin_04_480_UB.mzML1173 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679469 630 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984036 356066.0 98.1941 2.28798 3 0.000411987 180.066 1 temp/bld_plt1_10_0_1.mzML630 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010107223 1171 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98401 784944.0 179.326 1.37167 9 0.000259399 189.112 1 temp/skin_04_600_FH.mzML1171 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005732078 155 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.984009 524842.0 22.5643 0.796792 4 0.000213623 268.104 1 temp/skin_07_360_UB.mzML155 1 Massbank:EQ330402 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732078 CCMSLIB00005435779 895 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983996 606215.0 139.988 4.06072 9 0.00119019 293.098 1 temp/bld_plt1_07_1440_1.mzML895 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1811 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983994 265756.0 277.178 0.319953 10 9.15527e-05 286.144 1 temp/skin_04_600_UB.mzML1811 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 800 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983975 734276.0 124.869 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_07_1440_1.mzML800 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006112909 776 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983971 794756.0 120.018 0.419362 10 0.00012207 291.086 1 temp/skin_08_720_OF.mzML776 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00006679971 722 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98396 307281.0 114.013 1.15324 9 0.000335693 291.086 1 temp/skin_10_1440_OF.mzML722 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003137498 98 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983947 451612.0 14.5311 0.435669 8 7.62939e-05 175.119 1 temp/derm_000092416.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00005767848 1762 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983935 315288.0 276.14 0.319953 10 9.15527e-05 286.144 1 temp/bld_plt1_10_600_1.mzML1762 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00010107223 1165 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98393 756671.0 179.546 1.12961 9 0.000213623 189.112 1 temp/skin_09_60_FH.mzML1165 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679518 322 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983927 154724.0 49.56 1.41356 7 0.000289917 205.097 1 temp/skin_08_120_FH.mzML322 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 1057 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983926 450639.0 164.869 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_10_360_1.mzML1057 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136025 2043 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983921 959200.0 311.423 3.40977 5 0.0010376 304.3 1 temp/skin_11_120_OF.mzML2043 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005435779 1145 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98392 358115.0 180.882 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_02_480_1.mzML1145 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 130 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.98392 262626.0 19.1957 2.40151 11 0.000564575 235.093 1 temp/bld_plt1_11_30_1.mzML130 1 CCMSLIB00010107223 1171 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983917 595643.0 182.295 1.04892 10 0.000198364 189.112 1 temp/skin_02_60_FH.mzML1171 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1160 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983895 241705.0 181.378 0.887552 10 0.000167847 189.112 1 temp/skin_02_720_OF.mzML1160 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135625 924 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983885 204155.0 140.803 1.0484 7 0.000305176 291.086 1 temp/skin_03_720_OF.mzML924 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435779 1246 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983881 307434.0 195.375 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_03_90_1.mzML1246 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1244 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983868 388236.0 195.781 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_09_60_1.mzML1244 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681786 1317 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983865 364088.0 204.448 0.833911 3 0.000213623 256.17 1 temp/bld_plt1_trep_09_120_T3.mzML1317 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00005435779 1019 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983863 458628.0 156.117 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_09_360_1.mzML1019 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 100 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983861 1032220.0 14.757 1.75976 4 0.000274658 156.077 1 temp/skin_08_90_OF.mzML100 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 682 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983853 157892.0 104.757 4.06072 9 0.00119019 293.098 1 temp/bld_plt2_10_90_1.mzML682 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005464298 139 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98385 447272.0 20.8011 1.3687 6 0.000213623 156.077 1 temp/skin_02_0_FH.mzML139 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00010107223 1170 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983846 868754.0 179.88 0.484119 9 9.15527e-05 189.112 1 temp/skin_04_360_UB.mzML1170 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000205165 319 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983845 341279.0 48.3123 0.818377 7 0.000167847 205.097 1 temp/skin_04_90_FH.mzML319 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 982 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98384 393423.0 151.502 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_11_480_1.mzML982 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1172 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983831 762991.0 180.679 1.29098 9 0.000244141 189.112 1 temp/skin_08_720_UB.mzML1172 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 970 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983825 414334.0 150.017 4.68545 10 0.00137329 293.098 1 temp/bld_plt1_02_0_1.mzML970 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 827 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983818 670881.0 128.176 0.629043 10 0.000183105 291.086 1 temp/skin_11_60_FH.mzML827 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006678905 137 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983815 405457.0 20.7089 2.33878 6 0.000350952 150.058 1 temp/skin_01_360_OF.mzML137 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00005435779 609 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983809 280058.0 92.6592 4.26896 9 0.00125122 293.098 1 temp/bld_plt2_04_1440_1.mzML609 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1162 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983803 774046.0 180.053 0.968238 9 0.000183105 189.112 1 temp/skin_10_90_FH.mzML1162 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1169 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983799 565132.0 180.537 0.726179 9 0.000137329 189.112 1 temp/skin_04_720_FH.mzML1169 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 671 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983798 758416.0 104.494 3.9566 9 0.00115967 293.098 1 temp/bld_plt1_05_480_1.mzML671 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1159 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983793 721345.0 180.165 0.161373 9 3.05176e-05 189.112 1 temp/skin_04_0_FH.mzML1159 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1161 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983793 860035.0 180.142 0.322746 9 6.10352e-05 189.112 1 temp/skin_10_1440_UB.mzML1161 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00013655151 122 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.983765 557793.0 18.4846 1.75245 11 0.000411987 235.092 1 temp/bld_plt2_04_90_1.mzML122 1 CCMSLIB00010107223 1147 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983765 893704.0 180.308 0.161373 9 3.05176e-05 189.112 1 temp/skin_02_480_FH.mzML1147 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003060632 1033 ccms_peak/raw_data/skin_blank_08.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983746 18118.0 153.466 0.675586 2 0.000183105 271.032 1 temp/skin_blank_08.mzML1033 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00005767133 1917 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983744 252002.0 299.326 0.532858 3 0.00012207 229.086 1 temp/skin_10_0_FH.mzML1917 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00000841613 1542 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983741 160532.0 237.152 1.66773 5 0.000320435 192.138 1 temp/bld_plt2_09_720_1.mzML1542 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00006679971 799 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983739 321867.0 122.386 0.524202 8 0.000152588 291.086 1 temp/skin_04_480_FH.mzML799 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010107223 1169 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983737 882048.0 179.143 0.322746 9 6.10352e-05 189.112 1 temp/skin_11_90_UB.mzML1169 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 681 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983736 831239.0 104.433 4.06072 9 0.00119019 293.098 1 temp/bld_plt1_08_600_1.mzML681 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1154 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983735 541749.0 180.2 0.24206 9 4.57764e-05 189.112 1 temp/skin_02_0_OF.mzML1154 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005464298 137 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983717 250601.0 20.2988 0.488822 6 7.62939e-05 156.077 1 temp/skin_04_600_FH.mzML137 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00010107223 1163 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983713 907783.0 180.134 0.887552 9 0.000167847 189.112 1 temp/skin_10_600_UB.mzML1163 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1189 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983685 750025.0 179.612 1.12961 9 0.000213623 189.112 1 temp/skin_11_30_OF.mzML1189 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 497 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983654 906112.0 76.6512 4.37309 9 0.00128174 293.098 1 temp/bld_plt1_07_240_1.mzML497 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000841613 1553 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983653 207576.0 237.207 1.66773 5 0.000320435 192.138 1 temp/skin_03_480_UB.mzML1553 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00005435779 1383 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983651 353540.0 216.429 3.74836 9 0.00109863 293.098 1 temp/bld_plt1_05_60_1.mzML1383 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1136 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983649 494872.0 179.917 1.12961 9 0.000213623 189.112 1 temp/skin_01_60_UB.mzML1136 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003139989 590 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983649 251801.0 92.6605 0.629043 9 0.000183105 291.086 1 temp/skin_01_120_OF.mzML590 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00006679518 355 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983633 190181.0 54.0904 1.33916 7 0.000274658 205.097 1 temp/skin_07_480_OF.mzML355 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 622 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983629 543950.0 94.8785 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_02_90_1.mzML622 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1157 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983629 1027550.0 180.149 0.806865 9 0.000152588 189.112 1 temp/skin_10_1440_FH.mzML1157 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1345 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983627 381573.0 210.277 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_10_60_1.mzML1345 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1151 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983625 672368.0 178.914 0.887552 10 0.000167847 189.112 1 temp/skin_02_60_UB.mzML1151 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1176 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983619 880804.0 179.25 1.12961 9 0.000213623 189.112 1 temp/skin_11_720_FH.mzML1176 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679657 101 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983615 1499080.0 14.9871 0.586587 4 9.15527e-05 156.077 1 temp/skin_08_60_OF.mzML101 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010107223 1157 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983607 735138.0 179.341 0.887552 9 0.000167847 189.112 1 temp/skin_08_480_UB.mzML1157 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 957 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983601 461392.0 149.643 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_03_90_1.mzML957 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 593 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983601 442105.0 90.2843 4.37309 9 0.00128174 293.098 1 temp/bld_plt2_02_120_1.mzML593 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136000 116 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983586 5330870.0 16.9399 0.346588 6 6.10352e-05 176.103 1 temp/skin_10_240_FH.mzML116 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00006679850 782 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983576 526513.0 121.032 0.209681 10 6.10352e-05 291.086 1 temp/skin_05_360_UB.mzML782 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 387 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983576 383498.0 60.7551 3.436 9 0.00100708 293.098 1 temp/bld_plt2_04_0_1.mzML387 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000841613 1539 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983574 171695.0 236.625 2.06481 5 0.000396729 192.138 1 temp/skin_03_30_UB.mzML1539 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00003134732 2359 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98357 161966.0 363.781 2.13417 8 0.000640869 300.29 1 temp/skin_04_240_FH.mzML2359 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 1.0 544310 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) 3.0 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 CCMSLIB00010107223 1179 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983569 1149530.0 180.489 0.887552 9 0.000167847 189.112 1 temp/skin_09_360_OF.mzML1179 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000222069 659 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983561 396777.0 101.888 2.621 9 0.000762939 291.086 1 temp/skin_03_360_FH.mzML659 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00005767133 1936 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983559 332879.0 299.221 0.199822 3 4.57764e-05 229.086 1 temp/skin_10_60_FH.mzML1936 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00006679657 95 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983559 6611890.0 14.3487 1.07541 4 0.000167847 156.077 1 temp/skin_03_60_FH.mzML95 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003138424 2019 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983556 843979.0 314.823 29.2849 4 0.00891113 304.3 1 temp/derm_000092447.mzML2019 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010107223 1153 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983555 888234.0 179.884 0.322746 9 6.10352e-05 189.112 1 temp/skin_04_30_UB.mzML1153 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679266 1351 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983554 575822.0 207.814 1.31043 4 0.000335693 256.17 1 temp/skin_09_720_FH.mzML1351 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003139550 147 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983533 280003.0 21.8828 0.488822 5 7.62939e-05 156.077 1 temp/bld_plt1_10_60_1.mzML147 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00010107223 1159 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983527 827493.0 180.275 0.322746 9 6.10352e-05 189.112 1 temp/skin_10_600_OF.mzML1159 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1135 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983524 546016.0 179.383 0.0806865 9 1.52588e-05 189.112 1 temp/skin_08_0_OF.mzML1135 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 585 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983523 221166.0 90.0004 4.68545 9 0.00137329 293.098 1 temp/bld_plt2_02_720_1.mzML585 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1161 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983522 730740.0 179.966 0.161373 9 3.05176e-05 189.112 1 temp/skin_04_120_FH.mzML1161 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 400 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983518 384345.0 61.494 3.54012 10 0.0010376 293.098 1 temp/bld_plt2_trep_10_120_T3.mzML400 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000221713 99 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983518 4422540.0 14.7642 4.9666 7 0.000869751 175.119 1 temp/skin_07_1440_UB.mzML99 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00010107223 1165 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983515 801814.0 180.434 0.24206 9 4.57764e-05 189.112 1 temp/skin_04_480_OF.mzML1165 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1184 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983513 794270.0 179.334 1.45236 9 0.000274658 189.112 1 temp/skin_11_240_OF.mzML1184 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003136000 246 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983513 122885.0 36.6488 0.779823 6 0.000137329 176.103 1 temp/skin_07_360_UB.mzML246 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00005435779 379 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983492 534706.0 59.3774 2.81127 10 0.000823975 293.098 1 temp/bld_plt2_07_480_1.mzML379 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1316 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983479 388380.0 205.087 2.02521 4 0.000518799 256.169 1 temp/skin_02_1440_FH.mzML1316 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 979 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983478 200482.0 150.622 4.58133 9 0.00134277 293.098 1 temp/bld_plt2_09_30_1.mzML979 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679654 119 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983474 554749.0 17.9296 3.48262 4 0.000564575 162.113 1 temp/bld_plt1_08_30_1.mzML119 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00010107223 1177 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983465 786828.0 179.005 0.322746 9 6.10352e-05 189.112 1 temp/skin_11_720_UB.mzML1177 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003140174 1762 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983452 282943.0 276.594 2.98624 9 0.000854492 286.144 1 temp/bld_plt1_03_480_1.mzML1762 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00010107223 1160 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98345 690616.0 179.687 0.726179 9 0.000137329 189.112 1 temp/skin_07_720_FH.mzML1160 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 580 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983448 255720.0 89.6851 3.85248 9 0.00112915 293.098 1 temp/bld_plt2_07_480_1.mzML580 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 589 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983443 341751.0 90.1308 4.16484 9 0.0012207 293.098 1 temp/bld_plt2_04_360_1.mzML589 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2393 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983434 119369.0 362.699 1.72767 8 0.000518799 300.29 1 temp/skin_11_90_FH.mzML2393 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 1.0 544310 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) 3.0 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 CCMSLIB00013655151 133 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.983433 349958.0 20.0252 1.75245 12 0.000411987 235.092 1 temp/bld_plt2_10_240_1.mzML133 1 CCMSLIB00006679657 174 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98343 152860.0 25.8782 0.684352 4 0.000106812 156.077 1 temp/bld_plt1_09_60_1.mzML174 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 1158 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98343 402841.0 179.982 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_05_1440_1.mzML1158 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 663 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983413 271655.0 104.837 0.314521 9 9.15527e-05 291.086 1 temp/skin_01_1440_OF.mzML663 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00013655151 128 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.983412 477617.0 18.8594 1.75245 11 0.000411987 235.092 1 temp/bld_plt2_trep_10_120_T3.mzML128 1 CCMSLIB00003138424 2043 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983402 814994.0 310.111 28.7835 4 0.00875854 304.3 1 temp/skin_11_600_OF.mzML2043 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010107223 1162 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9834 867145.0 179.825 0.484119 10 9.15527e-05 189.112 1 temp/skin_10_480_UB.mzML1162 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1346 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983399 366693.0 211.218 4.06072 9 0.00119019 293.098 1 temp/bld_plt1_08_30_1.mzML1346 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 753 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983396 478614.0 117.407 1.15324 9 0.000335693 291.086 1 temp/skin_09_60_FH.mzML753 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 779 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983393 454359.0 120.186 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_09_600_1.mzML779 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1056 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983384 437540.0 165.219 4.37309 9 0.00128174 293.098 1 temp/bld_plt1_02_600_1.mzML1056 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 395 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983378 306646.0 60.5863 3.74836 10 0.00109863 293.098 1 temp/bld_plt2_trep_10_120_T2.mzML395 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138424 2049 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983361 770325.0 312.114 29.9869 3 0.00912476 304.3 1 temp/skin_11_120_FH.mzML2049 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006679654 120 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983357 729820.0 17.8253 2.6355 4 0.000427246 162.112 1 temp/bld_plt1_10_0_1.mzML120 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00000205165 312 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983351 215126.0 46.8953 0.446387 7 9.15527e-05 205.097 1 temp/skin_03_1440_FH.mzML312 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003134625 674 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983349 232727.0 105.648 0.733883 8 0.000213623 291.086 1 temp/skin_04_720_UB.mzML674 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00010107223 1149 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983347 781947.0 180.202 1.12961 9 0.000213623 189.112 1 temp/skin_07_90_FH.mzML1149 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1159 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98334 602985.0 178.943 1.37167 9 0.000259399 189.112 1 temp/skin_09_120_FH.mzML1159 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1179 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98334 490694.0 180.86 0.726179 9 0.000137329 189.112 1 temp/skin_07_0_UB.mzML1179 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 482 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983327 541823.0 74.3722 4.37309 10 0.00128174 293.098 1 temp/bld_plt2_03_720_1.mzML482 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1333 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983327 520647.0 204.851 0.476521 4 0.00012207 256.17 1 temp/bld_plt2_04_120_1.mzML1333 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 875 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98332 402010.0 134.98 4.47721 9 0.00131226 293.098 1 temp/bld_plt1_11_90_1.mzML875 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1112 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983299 342156.0 170.975 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_02_90_1.mzML1112 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 991 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983293 228863.0 152.243 4.68545 9 0.00137329 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML991 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 305 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983291 147760.0 46.8878 0.37199 7 7.62939e-05 205.097 1 temp/skin_01_60_FH.mzML305 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010107223 1165 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983288 866333.0 180.019 1.2103 9 0.000228882 189.112 1 temp/skin_04_720_UB.mzML1165 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005767848 1746 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983279 605510.0 276.417 0.426604 10 0.00012207 286.144 1 temp/bld_plt1_11_30_1.mzML1746 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005767848 1741 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983276 512996.0 277.125 0.319953 10 9.15527e-05 286.144 1 temp/bld_plt2_08_360_1.mzML1741 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 702 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983251 374472.0 108.031 4.58133 10 0.00134277 293.098 1 temp/bld_plt2_07_90_1.mzML702 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1159 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983247 624891.0 179.444 0.0806865 9 1.52588e-05 189.112 1 temp/skin_05_30_FH.mzML1159 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 924 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983236 6265350.0 146.155 1.68897 7 0.000457764 271.032 1 temp/skin_10_60_UB.mzML924 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679657 99 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983229 8720060.0 14.6315 0.488822 4 7.62939e-05 156.077 1 temp/skin_02_480_UB.mzML99 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 1376 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983227 198044.0 212.632 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_11_0_1.mzML1376 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006112909 773 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983215 677538.0 120.679 0.733883 10 0.000213623 291.086 1 temp/skin_02_600_UB.mzML773 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00005435779 774 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983206 617812.0 119.179 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_01_360_1.mzML774 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004684181 659 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983205 535750.0 102.865 1.0484 11 0.000305176 291.086 1 temp/skin_05_600_FH.mzML659 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00000205165 327 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983195 312042.0 50.4726 1.33916 7 0.000274658 205.097 1 temp/skin_10_30_OF.mzML327 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010107223 1146 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983191 635437.0 179.763 0.806865 9 0.000152588 189.112 1 temp/skin_10_0_UB.mzML1146 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 814 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983187 235775.0 124.314 4.58133 10 0.00134277 293.098 1 temp/bld_plt2_01_240_1.mzML814 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004691218 152 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983185 47294.9 22.418 0.656788 9 0.000137329 209.092 1 temp/bld_plt1_08_240_1.mzML152 1 L-kynurenine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000155 [M+H]+ 209.092 0.0 1.0 Nc1ccccc1C(=O)C[C@H](N)C(=O)O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 positive MONA 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691218 CCMSLIB00010107223 1160 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983168 794012.0 180.175 0.806865 9 0.000152588 189.112 1 temp/skin_07_480_OF.mzML1160 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005884719 198 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983166 89024.9 30.4229 0.337077 8 6.10352e-05 181.072 1 temp/bld_plt2_05_30_1.mzML198 1 THEOBROMINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 181.072 0.0 1.0 83-67-0 CN1C=NC2=C1C(=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) 1.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884719 CCMSLIB00005435779 1572 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983143 247763.0 246.747 2.81127 9 0.000823975 293.098 1 temp/bld_plt1_05_60_1.mzML1572 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005883618 158 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983142 102010.0 24.028 1.31358 9 0.000274658 209.092 1 temp/bld_plt2_08_1440_1.mzML158 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00010107223 1166 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98314 955385.0 179.919 0.24206 9 4.57764e-05 189.112 1 temp/skin_04_240_UB.mzML1166 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 579 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983138 751632.0 89.7038 4.06072 9 0.00119019 293.098 1 temp/bld_plt1_01_600_1.mzML579 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1385 ccms_peak/raw_data/diphen_calcurve_250ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983133 515290.0 203.672 1.78695 4 0.000457764 256.17 1 temp/diphen_calcurve_250ngmL_1.mzML1385 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00000205165 352 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983117 318799.0 52.7305 0.669581 7 0.000137329 205.097 1 temp/skin_03_360_OF.mzML352 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00000205165 313 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983112 206438.0 47.8387 1.11597 7 0.000228882 205.097 1 temp/skin_08_600_UB.mzML313 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 1347 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983107 339545.0 210.18 3.74836 9 0.00109863 293.098 1 temp/bld_plt1_05_1440_1.mzML1347 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1157 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983105 1090810.0 179.874 0.726179 9 0.000137329 189.112 1 temp/skin_10_60_OF.mzML1157 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003138966 1162 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983104 91207.2 180.382 1.42687 6 0.000244141 171.102 1 temp/bld_plt1_08_240_1.mzML1162 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679657 96 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983072 6629590.0 14.3806 0.977645 4 0.000152588 156.077 1 temp/skin_09_480_FH.mzML96 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003134625 926 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983069 364559.0 142.624 1.36293 8 0.000396729 291.086 1 temp/skin_03_90_OF.mzML926 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00005435779 591 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983064 424482.0 90.3049 4.26896 10 0.00125122 293.098 1 temp/bld_plt2_11_360_1.mzML591 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1273 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983055 255846.0 196.358 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_01_720_1.mzML1273 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 502 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983045 253097.0 76.6255 4.58133 10 0.00134277 293.098 1 temp/bld_plt2_trep_10_120_T3.mzML502 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1785 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983042 273550.0 274.804 1.59977 10 0.000457764 286.144 1 temp/skin_04_360_FH.mzML1785 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 589 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983042 188006.0 91.0444 4.06072 8 0.00119019 293.098 1 temp/bld_plt2_04_0_1.mzML589 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003140174 1781 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983036 1014860.0 275.973 3.3062 9 0.000946045 286.144 1 temp/bld_plt2_trep_10_120_T1.mzML1781 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00003139989 682 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983036 290030.0 104.788 1.0484 9 0.000305176 291.086 1 temp/skin_01_600_OF.mzML682 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00010107223 1185 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983033 854438.0 179.805 0.24206 9 4.57764e-05 189.112 1 temp/skin_11_120_UB.mzML1185 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000841613 1506 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983031 149743.0 236.516 2.06481 5 0.000396729 192.138 1 temp/bld_plt1_08_600_1.mzML1506 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00010107223 1160 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98303 704959.0 179.792 0.403433 9 7.62939e-05 189.112 1 temp/skin_07_240_OF.mzML1160 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 940 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983028 7192530.0 146.963 1.23857 6 0.000335693 271.032 1 temp/skin_07_480_UB.mzML940 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679850 722 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983025 630889.0 115.886 1.25809 10 0.000366211 291.086 1 temp/skin_02_30_OF.mzML722 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 878 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.983 530951.0 135.208 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_01_600_1.mzML878 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 196 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982993 312304.0 30.0052 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_blk_01.mzML196 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004684181 728 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982993 392696.0 112.342 0.838723 9 0.000244141 291.086 1 temp/skin_05_600_OF.mzML728 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00003138424 2061 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982943 769845.0 311.948 30.4884 4 0.00927734 304.3 1 temp/skin_11_480_UB.mzML2061 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005435779 857 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982931 715649.0 135.121 3.85248 9 0.00112915 293.098 1 temp/bld_plt1_02_480_1.mzML857 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 93 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98293 5472820.0 14.0835 1.17317 4 0.000183105 156.077 1 temp/skin_01_360_OF.mzML93 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 908 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982926 590146.0 141.016 3.64424 9 0.00106812 293.098 1 temp/bld_plt1_04_60_1.mzML908 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005885081 132 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982899 381600.0 19.3753 0.779823 8 0.000137329 176.103 1 temp/skin_08_60_FH.mzML132 1 Citruline - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 176.103 0.0 1.0 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O InChI=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)/t4-/m0/s1 1.0 Positive GNPS-LIBRARY 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00005885081 CCMSLIB00006678909 100 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982888 27369900.0 14.6189 0.0 8 0.0 175.119 1 temp/skin_01_600_OF.mzML100 1 ARGININE ESI Orbitrap isolated MoNA MoNA:MoNA037126 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006678909 CCMSLIB00010107223 1153 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982887 838274.0 179.804 0.0806865 9 1.52588e-05 189.112 1 temp/skin_10_720_FH.mzML1153 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679266 1384 ccms_peak/raw_data/diphen_calcurve_50ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982877 271370.0 203.543 1.54869 3 0.000396729 256.17 1 temp/diphen_calcurve_50ngmL_2.mzML1384 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 691 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982876 335950.0 105.597 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_11_360_1.mzML691 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 880 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982875 429489.0 135.207 4.68545 9 0.00137329 293.098 1 temp/bld_plt1_05_600_1.mzML880 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1426 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982869 260643.0 226.554 3.64424 9 0.00106812 293.098 1 temp/bld_plt1_10_0_1.mzML1426 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1244 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982859 367804.0 194.591 4.26896 9 0.00125122 293.098 1 temp/bld_plt1_11_30_1.mzML1244 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1787 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982854 314784.0 273.818 1.91972 10 0.000549316 286.143 1 temp/skin_04_0_UB.mzML1787 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 680 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982854 530870.0 105.055 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_09_600_1.mzML680 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 695 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982835 324931.0 106.479 4.16484 10 0.0012207 293.098 1 temp/bld_plt2_10_720_1.mzML695 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1201 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982835 541271.0 180.457 1.53304 9 0.000289917 189.112 1 temp/skin_11_480_UB.mzML1201 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 700 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982809 202690.0 108.639 4.06072 8 0.00119019 293.098 1 temp/bld_plt2_07_0_1.mzML700 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1178 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982805 1319260.0 179.632 0.806865 9 0.000152588 189.112 1 temp/skin_03_600_UB.mzML1178 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679657 101 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982805 313488.0 15.014 0.488822 4 7.62939e-05 156.077 1 temp/derm_000092418.mzML101 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006681786 1318 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982802 396179.0 205.308 1.66782 4 0.000427246 256.17 1 temp/skin_09_600_UB.mzML1318 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00005435779 1253 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982797 418085.0 195.961 4.58133 10 0.00134277 293.098 1 temp/bld_plt1_08_30_1.mzML1253 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1444 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982797 267044.0 225.799 3.33187 9 0.000976562 293.098 1 temp/bld_plt1_01_360_1.mzML1444 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1160 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982796 696790.0 179.81 0.24206 9 4.57764e-05 189.112 1 temp/skin_07_600_UB.mzML1160 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 792 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982795 295575.0 120.698 4.47721 10 0.00131226 293.098 1 temp/bld_plt2_02_120_1.mzML792 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135844 156 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982789 483508.0 22.6823 4.0978 6 0.00109863 268.104 1 temp/skin_11_600_FH.mzML156 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.103 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135844 CCMSLIB00003134625 705 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982785 308298.0 112.683 0.314521 8 9.15527e-05 291.086 1 temp/skin_07_1440_UB.mzML705 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00005435779 1348 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982777 336850.0 210.887 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_08_600_1.mzML1348 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138556 2371 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98277 112439.0 362.323 2.84557 8 0.000854492 300.29 1 temp/skin_11_480_FH.mzML2371 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00003136528 2443 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982769 208517.0 389.324 1.7003 12 0.000457764 269.226 1 temp/bld_plt1_10_60_1.mzML2443 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00006679657 97 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982766 4450270.0 14.4992 1.07541 4 0.000167847 156.077 1 temp/skin_11_30_UB.mzML97 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 988 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982766 184956.0 152.01 4.58133 9 0.00134277 293.098 1 temp/bld_plt2_10_720_1.mzML988 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1182 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982759 916987.0 180.793 0.0 9 0.0 189.112 1 temp/skin_03_120_OF.mzML1182 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1143 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98274 406067.0 180.748 1.61373 9 0.000305176 189.112 1 temp/skin_01_30_OF.mzML1143 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679518 329 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982723 299260.0 50.7726 0.892775 7 0.000183105 205.097 1 temp/skin_10_60_OF.mzML329 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010146873 133 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98271 933917.0 19.6911 1.11854 7 0.000167847 150.059 1 temp/skin_05_240_FH.mzML133 1 L-methionine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 150.058 149.051 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" FFEARJCKVFRZRR-BYPYZUCNSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010146873 CCMSLIB00010107223 1186 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982692 986488.0 179.094 0.645492 9 0.00012207 189.112 1 temp/skin_11_90_FH.mzML1186 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 581 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982689 547437.0 89.2795 4.47721 9 0.00131226 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML581 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 871 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982676 491351.0 134.791 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_01_60_1.mzML871 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1150 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982669 721799.0 179.393 0.806865 9 0.000152588 189.112 1 temp/skin_09_600_UB.mzML1150 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003134732 2332 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982663 1040220.0 364.975 2.33743 9 0.000701904 300.29 1 temp/skin_10_360_UB.mzML2332 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 1.0 544310 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) 3.0 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 CCMSLIB00006679657 98 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982655 5201740.0 14.6093 1.07541 4 0.000167847 156.077 1 temp/skin_03_240_FH.mzML98 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003134732 2364 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982633 2013220.0 365.071 2.33743 9 0.000701904 300.29 1 temp/skin_10_360_OF.mzML2364 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 1.0 544310 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) 3.0 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 CCMSLIB00010107223 1150 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982631 862562.0 180.284 0.726179 9 0.000137329 189.112 1 temp/skin_07_480_FH.mzML1150 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003137232 142 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982624 4685030.0 20.9844 6.45281 6 0.00117493 182.081 1 temp/skin_11_360_FH.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00006679518 313 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982604 250320.0 47.9183 1.63675 8 0.000335693 205.097 1 temp/skin_04_600_FH.mzML313 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010126500 149 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982599 104571.0 22.2501 2.1354 7 0.000320435 150.058 1 temp/bld_plt1_07_600_1.mzML149 1 L-methionine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 150.058 0.0 1.0 CSCC[C@H](N)C(=O)O """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 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:CCMSLIB00010126500 CCMSLIB00006678966 107 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982598 778784.0 15.9127 0.945878 5 0.000244141 258.11 1 temp/derm_000092451.mzML107 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00003139989 653 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982598 258072.0 101.376 0.0 9 0.0 291.086 1 temp/skin_02_360_FH.mzML653 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00006679518 280 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982591 193259.0 43.2209 0.967173 7 0.000198364 205.097 1 temp/bld_plt1_05_240_1.mzML280 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013655151 136 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.98259 342789.0 20.2446 2.14189 12 0.00050354 235.092 1 temp/bld_plt2_04_1440_1.mzML136 1 CCMSLIB00000221713 98 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982589 1748120.0 14.6104 4.26953 7 0.000747681 175.119 1 temp/skin_10_240_UB.mzML98 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00010107223 1155 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982577 939500.0 180.243 0.161373 9 3.05176e-05 189.112 1 temp/skin_10_60_FH.mzML1155 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00013655151 131 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.982575 313143.0 19.7041 2.79094 11 0.000656128 235.093 1 temp/bld_plt1_01_60_1.mzML131 1 CCMSLIB00006679971 654 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982555 209039.0 101.238 1.0484 8 0.000305176 291.086 1 temp/skin_04_720_FH.mzML654 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003139989 886 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982546 198734.0 141.096 1.57261 9 0.000457764 291.086 1 temp/skin_01_30_OF.mzML886 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 1386 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982534 300763.0 217.329 3.54012 10 0.0010376 293.098 1 temp/bld_plt1_03_360_1.mzML1386 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000842046 1516 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982534 185580.0 237.175 1.58832 6 0.000305176 192.138 1 temp/bld_plt2_02_1440_1.mzML1516 1 MassbankEU:SM879706 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000842046 CCMSLIB00006679971 930 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982502 346395.0 141.876 1.46777 8 0.000427246 291.086 1 temp/skin_07_360_UB.mzML930 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 389 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982496 600162.0 59.919 3.33187 10 0.000976562 293.098 1 temp/bld_plt2_05_30_1.mzML389 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 861 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982461 519232.0 134.4 4.26896 9 0.00125122 293.098 1 temp/bld_plt1_03_90_1.mzML861 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681997 144 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982457 259480.0 21.0414 0.672776 4 0.000137329 204.123 1 temp/bld_plt2_02_1440_1.mzML144 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032788 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681997 CCMSLIB00005435779 1337 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982457 350578.0 211.183 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_09_60_1.mzML1337 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134625 718 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982453 271380.0 114.34 1.78229 8 0.000518799 291.087 1 temp/skin_08_120_OF.mzML718 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00005435779 1304 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98245 402519.0 201.45 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_09_360_1.mzML1304 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 331 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982449 194798.0 51.2826 1.41356 7 0.000289917 205.097 1 temp/skin_10_90_UB.mzML331 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679657 263 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982448 102486.0 38.9982 0.0977645 4 1.52588e-05 156.077 1 temp/skin_03_1440_UB.mzML263 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006681786 1300 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982446 351257.0 204.817 0.953041 3 0.000244141 256.17 1 temp/bld_plt1_02_600_1.mzML1300 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00010107223 1170 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982446 459597.0 180.725 0.322746 9 6.10352e-05 189.112 1 temp/skin_04_1440_UB.mzML1170 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006112909 740 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982427 298064.0 111.322 1.36293 10 0.000396729 291.086 1 temp/skin_11_240_FH.mzML740 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00003139989 705 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982388 242174.0 108.823 0.10484 9 3.05176e-05 291.086 1 temp/skin_03_240_UB.mzML705 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00013655151 132 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.982381 340240.0 19.8656 2.3366 11 0.000549316 235.093 1 temp/bld_plt1_07_240_1.mzML132 1 CCMSLIB00005435779 133 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982371 692045.0 19.9724 2.08242 9 0.000610352 293.098 1 temp/skin_07_30_UB.mzML133 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1174 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98237 539024.0 180.604 0.806865 9 0.000152588 189.112 1 temp/skin_09_0_OF.mzML1174 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679971 730 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982367 384806.0 113.037 0.524202 8 0.000152588 291.086 1 temp/skin_05_360_FH.mzML730 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1162 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982365 279791.0 180.486 4.78957 10 0.00140381 293.098 1 temp/bld_plt1_11_90_1.mzML1162 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 972 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982361 487240.0 151.355 4.47721 10 0.00131226 293.098 1 temp/bld_plt1_11_600_1.mzML972 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1170 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982361 593559.0 180.04 0.968238 9 0.000183105 189.112 1 temp/skin_05_720_OF.mzML1170 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010103106 103 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982353 971046.0 15.5564 4.06141 2 0.000747681 184.095 1 temp/bld_plt2_03_720_1.mzML103 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006356283 1664 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982352 145365.0 262.69 84.206 2 0.0149078 177.055 1 temp/bld_plt1_02_0_1.mzML1664 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003135796 956 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982315 7446480.0 147.749 1.35117 7 0.000366211 271.032 1 temp/skin_07_120_UB.mzML956 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1269 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982315 313875.0 197.07 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_11_480_1.mzML1269 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 100 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982304 5851650.0 14.7931 0.293293 4 4.57764e-05 156.077 1 temp/skin_07_0_OF.mzML100 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003139542 1176 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9823 779736.0 179.044 1.53304 9 0.000289917 189.112 1 temp/skin_11_120_FH.mzML1176 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00003139542 1156 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982297 719541.0 179.232 0.806865 9 0.000152588 189.112 1 temp/skin_03_720_FH.mzML1156 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00013655151 125 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.982286 440985.0 18.5826 1.81736 11 0.000427246 235.092 1 temp/bld_plt1_10_120_1.mzML125 1 CCMSLIB00005435779 1096 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982282 474883.0 171.499 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_04_60_1.mzML1096 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 100 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982263 212750.0 14.8288 0.391058 4 6.10352e-05 156.077 1 temp/derm_000092380.mzML100 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010107223 1172 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982262 763913.0 180.305 0.161373 9 3.05176e-05 189.112 1 temp/skin_03_1440_OF.mzML1172 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1518 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982254 209442.0 241.973 3.22775 10 0.000946045 293.098 1 temp/bld_plt1_10_0_1.mzML1518 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000223785 1325 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982249 170264.0 204.188 0.357391 2 9.15527e-05 256.17 1 temp/bld_plt2_trep_09_120_T3.mzML1325 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00003137498 100 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982247 457469.0 14.9074 0.174268 8 3.05176e-05 175.119 1 temp/derm_000092374.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00003136069 159 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982238 54731.8 23.8574 1.02167 9 0.000213623 209.092 1 temp/bld_plt1_01_360_1.mzML159 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00010107223 1154 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982235 657025.0 179.414 0.24206 10 4.57764e-05 189.112 1 temp/skin_09_240_OF.mzML1154 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000205165 339 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982199 201732.0 53.0051 1.11597 7 0.000228882 205.097 1 temp/skin_01_60_UB.mzML339 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010107223 1150 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982183 464126.0 179.667 1.37167 9 0.000259399 189.112 1 temp/skin_01_480_UB.mzML1150 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1162 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982168 383615.0 179.613 0.806865 9 0.000152588 189.112 1 temp/skin_05_1440_OF.mzML1162 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00013655151 133 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.982165 243880.0 19.9808 2.20679 11 0.000518799 235.093 1 temp/bld_plt1_01_720_1.mzML133 1 CCMSLIB00003135796 943 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982165 9190810.0 146.879 1.57637 6 0.000427246 271.032 1 temp/skin_07_360_FH.mzML943 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134732 2349 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982153 654273.0 364.259 1.82929 8 0.000549316 300.29 1 temp/skin_10_1440_UB.mzML2349 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 1.0 544310 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) 3.0 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 CCMSLIB00010107223 1160 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982143 725134.0 180.261 0.726179 9 0.000137329 189.112 1 temp/skin_01_60_OF.mzML1160 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 804 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982143 332683.0 123.258 4.68545 9 0.00137329 293.098 1 temp/bld_plt2_07_90_1.mzML804 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 975 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982134 4632440.0 147.577 1.23857 7 0.000335693 271.032 1 temp/skin_03_1440_UB.mzML975 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134732 2358 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982133 208478.0 363.872 2.03255 8 0.000610352 300.29 1 temp/skin_04_360_FH.mzML2358 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 1.0 544310 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) 3.0 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 CCMSLIB00003134625 616 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982128 263784.0 96.5174 1.46777 8 0.000427246 291.086 1 temp/skin_02_90_OF.mzML616 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00000841613 1553 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982125 178138.0 237.491 2.06481 5 0.000396729 192.138 1 temp/skin_03_90_OF.mzML1553 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00000205165 318 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982125 164429.0 48.8464 1.41356 7 0.000289917 205.097 1 temp/skin_10_90_FH.mzML318 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010103106 100 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98212 957593.0 14.9796 3.64698 2 0.000671387 184.095 1 temp/bld_plt2_03_30_1.mzML100 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006679518 287 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982111 99564.5 44.4036 0.892775 7 0.000183105 205.097 1 temp/skin_08_30_FH.mzML287 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003140174 1755 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982106 462041.0 276.547 3.19954 9 0.000915527 286.144 1 temp/bld_plt2_08_480_1.mzML1755 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00010107223 1149 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982087 397102.0 180.612 0.322746 9 6.10352e-05 189.112 1 temp/skin_01_90_UB.mzML1149 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135625 576 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982081 165315.0 90.7285 0.209681 9 6.10352e-05 291.086 1 temp/skin_02_0_OF.mzML576 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010107223 1184 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982076 887431.0 179.908 0.564806 9 0.000106812 189.112 1 temp/skin_11_360_OF.mzML1184 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003136000 113 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982068 224929.0 17.1546 0.433235 6 7.62939e-05 176.103 1 temp/derm_000092423.mzML113 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00010107223 1171 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982058 467666.0 179.488 1.12961 9 0.000213623 189.112 1 temp/skin_05_30_OF.mzML1171 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 693 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982047 373207.0 106.619 4.26896 9 0.00125122 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML693 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 284 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982047 230749.0 44.1249 1.93435 7 0.000396729 205.097 1 temp/bld_plt2_02_720_1.mzML284 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010114542 2614 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98204 94523.7 418.632 1.14183 6 0.000305176 267.268 1 temp/bld_plt1_02_480_1.mzML2614 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00000205165 284 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982038 253912.0 43.3096 1.11597 7 0.000228882 205.097 1 temp/skin_08_720_OF.mzML284 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010107223 1193 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982036 1422590.0 180.147 0.322746 9 6.10352e-05 189.112 1 temp/skin_03_1440_UB.mzML1193 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1247 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982017 426463.0 195.137 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_10_360_1.mzML1247 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 132 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982017 316946.0 19.5828 3.22775 10 0.000946045 293.098 1 temp/skin_07_240_FH.mzML132 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 794 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982011 243506.0 121.619 4.78957 8 0.00140381 293.098 1 temp/bld_plt2_10_720_1.mzML794 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1145 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.982005 446663.0 180.301 0.0 9 0.0 189.112 1 temp/skin_01_0_UB.mzML1145 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1159 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981992 701829.0 179.694 1.37167 9 0.000259399 189.112 1 temp/skin_07_240_FH.mzML1159 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679657 137 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981984 329557.0 20.1837 0.0977645 4 1.52588e-05 156.077 1 temp/skin_03_90_FH.mzML137 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003139989 749 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981983 339400.0 120.939 0.0 9 0.0 291.086 1 temp/skin_08_90_FH.mzML749 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00010107223 1144 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981979 681081.0 179.838 1.2103 9 0.000228882 189.112 1 temp/skin_10_90_UB.mzML1144 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1156 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981978 521051.0 179.966 1.53304 9 0.000289917 189.112 1 temp/skin_07_30_FH.mzML1156 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003134625 658 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981977 263289.0 100.909 0.733883 8 0.000213623 291.086 1 temp/skin_05_600_UB.mzML658 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00010125870 2597 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981977 34537.2 413.036 0.913467 7 0.000244141 267.268 1 temp/bld_plt1_10_120_1.mzML2597 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00003137232 145 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981968 6289390.0 21.4974 7.03942 6 0.00128174 182.081 1 temp/skin_11_360_UB.mzML145 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00000841613 1516 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98196 113354.0 237.38 1.03241 5 0.000198364 192.138 1 temp/bld_plt1_01_600_1.mzML1516 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00010107223 1180 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981947 647242.0 180.339 0.726179 9 0.000137329 189.112 1 temp/skin_03_600_FH.mzML1180 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1173 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981947 902930.0 180.464 0.726179 9 0.000137329 189.112 1 temp/skin_05_360_FH.mzML1173 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00013655151 127 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.981943 374067.0 19.1009 2.72604 11 0.000640869 235.093 1 temp/bld_plt1_09_600_1.mzML127 1 CCMSLIB00006679657 95 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981934 6430030.0 14.1702 0.195529 4 3.05176e-05 156.077 1 temp/skin_07_480_UB.mzML95 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679266 1321 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981931 312634.0 205.35 0.833911 3 0.000213623 256.17 1 temp/bld_plt1_04_600_1.mzML1321 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00000205165 343 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981929 343440.0 52.1567 1.26476 7 0.000259399 205.097 1 temp/skin_03_600_FH.mzML343 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00013655151 138 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.981928 294073.0 20.5261 2.66113 11 0.00062561 235.093 1 temp/bld_plt2_02_120_1.mzML138 1 CCMSLIB00005435779 1618 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981913 191198.0 257.006 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_04_240_1.mzML1618 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678666 291 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981906 116914.0 45.4266 1.63675 6 0.000335693 205.097 1 temp/skin_10_1440_OF.mzML291 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00005767848 1762 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981889 401814.0 276.76 0.639907 10 0.000183105 286.144 1 temp/bld_plt1_11_1440_1.mzML1762 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00013655151 137 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.981885 410388.0 20.0433 1.81736 11 0.000427246 235.092 1 temp/bld_plt2_02_1440_1.mzML137 1 CCMSLIB00005463897 1832 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981874 183031.0 288.854 0.939583 16 0.000335693 357.279 1 temp/bld_plt1_05_600_1.mzML1832 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00004684181 767 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981851 610518.0 121.208 0.629043 10 0.000183105 291.086 1 temp/skin_02_0_OF.mzML767 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00005435779 1623 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981851 159429.0 256.188 3.22775 8 0.000946045 293.098 1 temp/bld_plt1_03_90_1.mzML1623 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010103106 109 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981847 789149.0 16.2519 3.89564 2 0.000717163 184.095 1 temp/bld_plt2_08_360_1.mzML109 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006679657 98 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981843 3729730.0 14.6135 0.391058 4 6.10352e-05 156.077 1 temp/skin_08_480_FH.mzML98 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006678909 100 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981837 6193760.0 14.8511 0.435669 8 7.62939e-05 175.119 1 temp/skin_01_1440_UB.mzML100 1 ARGININE ESI Orbitrap isolated MoNA MoNA:MoNA037126 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006678909 CCMSLIB00005435779 604 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981833 166568.0 91.8553 4.47721 8 0.00131226 293.098 1 temp/bld_plt2_trep_10_120_T3.mzML604 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136069 154 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981826 63036.5 22.8752 2.33525 9 0.000488281 209.092 1 temp/bld_plt1_08_30_1.mzML154 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00006112909 642 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981824 273162.0 99.4742 0.524202 9 0.000152588 291.086 1 temp/skin_05_720_OF.mzML642 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00006679654 121 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9818 592321.0 18.24 3.67087 4 0.000595093 162.113 1 temp/bld_plt1_02_480_1.mzML121 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00010107223 1155 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981799 697594.0 179.372 0.726179 9 0.000137329 189.112 1 temp/skin_09_240_UB.mzML1155 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 895 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981792 407641.0 137.483 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_07_240_1.mzML895 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000841613 1504 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981782 177247.0 237.826 1.42948 5 0.000274658 192.138 1 temp/bld_plt2_03_720_1.mzML1504 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00005716772 288 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981772 140523.0 43.7978 0.669581 8 0.000137329 205.097 1 temp/skin_03_60_OF.mzML288 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00006112904 695 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981756 346375.0 107.692 2.41132 9 0.000701904 291.086 1 temp/skin_04_480_UB.mzML695 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.087 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.087 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112904 CCMSLIB00003135796 943 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981751 9398830.0 146.324 1.12598 6 0.000305176 271.032 1 temp/skin_07_360_OF.mzML943 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1147 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981748 798790.0 179.971 0.0806865 9 1.52588e-05 189.112 1 temp/skin_10_360_UB.mzML1147 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00013655151 134 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.981731 234458.0 20.1897 2.07698 11 0.000488281 235.092 1 temp/bld_plt1_04_60_1.mzML134 1 CCMSLIB00005435779 99 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981722 332393.0 14.8449 4.68545 9 0.00137329 293.098 1 temp/bld_plt1_blk_04.mzML99 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 211 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981721 74590.1 31.7521 0.488822 4 7.62939e-05 156.077 1 temp/bld_plt1_trep_09_120_T1.mzML211 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 1098 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981713 470507.0 169.695 3.64424 10 0.00106812 293.098 1 temp/bld_plt1_05_240_1.mzML1098 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1337 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98171 324313.0 205.92 2.26347 3 0.000579834 256.169 1 temp/skin_04_360_FH.mzML1337 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 1461 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981706 181526.0 227.026 2.49891 9 0.000732422 293.098 1 temp/bld_plt1_01_720_1.mzML1461 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1165 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981703 522533.0 180.992 1.04892 9 0.000198364 189.112 1 temp/skin_07_60_UB.mzML1165 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679257 263 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981697 195672.0 40.0773 2.84806 4 0.000473022 166.086 1 temp/skin_07_600_OF.mzML263 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003135625 666 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981694 202760.0 101.477 0.524202 8 0.000152588 291.086 1 temp/skin_11_720_UB.mzML666 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006679657 97 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981686 4661440.0 14.3191 0.782116 4 0.00012207 156.077 1 temp/skin_07_240_UB.mzML97 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005767133 1928 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981673 347616.0 300.461 0.266429 3 6.10352e-05 229.086 1 temp/skin_10_90_UB.mzML1928 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00005435779 682 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981669 603792.0 105.817 4.06072 9 0.00119019 293.098 1 temp/bld_plt1_11_600_1.mzML682 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1169 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981667 765670.0 180.197 0.887552 9 0.000167847 189.112 1 temp/skin_04_360_FH.mzML1169 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1073 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981665 309089.0 166.501 4.89369 10 0.00143433 293.098 1 temp/bld_plt1_09_600_1.mzML1073 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 884 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981644 326329.0 135.208 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML884 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139550 104 ccms_peak/raw_data/derm_000092444.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98164 1037900.0 15.6226 0.977645 5 0.000152588 156.077 1 temp/derm_000092444.mzML104 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00010107223 1157 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981637 692256.0 179.677 0.484119 9 9.15527e-05 189.112 1 temp/skin_10_720_OF.mzML1157 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1150 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981617 933925.0 179.783 0.887552 9 0.000167847 189.112 1 temp/skin_05_240_FH.mzML1150 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679266 1393 ccms_peak/raw_data/diphen_calcurve_50ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981616 472709.0 204.458 1.54869 4 0.000396729 256.17 1 temp/diphen_calcurve_50ngmL_1.mzML1393 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00010145054 125 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98161 351963.0 18.5245 0.179418 7 3.05176e-05 170.092 1 temp/bld_plt1_11_600_1.mzML125 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00005435779 590 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981603 338589.0 89.8425 4.47721 10 0.00131226 293.098 1 temp/bld_plt2_05_120_1.mzML590 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 689 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98159 347084.0 106.838 0.10484 10 3.05176e-05 291.086 1 temp/skin_03_1440_OF.mzML689 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 796 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981581 466485.0 122.225 4.58133 10 0.00134277 293.098 1 temp/bld_plt1_07_240_1.mzML796 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 209 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981577 189274.0 31.2029 0.293293 4 4.57764e-05 156.077 1 temp/skin_04_0_UB.mzML209 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679850 663 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98156 372309.0 106.115 1.25809 9 0.000366211 291.086 1 temp/skin_01_600_FH.mzML663 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 1349 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981539 289858.0 210.245 3.9566 9 0.00115967 293.098 1 temp/bld_plt1_01_360_1.mzML1349 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678905 145 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981536 175784.0 21.526 3.15226 6 0.000473022 150.058 1 temp/bld_plt2_08_60_1.mzML145 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00006679003 134 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981532 950208.0 19.9292 0.346588 7 6.10352e-05 176.103 1 temp/skin_08_600_UB.mzML134 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037055 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679003 CCMSLIB00010103106 98 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981512 934280.0 14.7482 3.48121 2 0.000640869 184.095 1 temp/bld_plt1_02_480_1.mzML98 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003136000 119 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981509 69334.6 17.7021 0.519882 6 9.15527e-05 176.103 1 temp/derm_000092428.mzML119 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00003134625 618 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981501 252486.0 96.5217 0.209681 8 6.10352e-05 291.086 1 temp/skin_02_1440_OF.mzML618 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00006681325 128 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981495 486535.0 18.6714 0.426092 9 7.62939e-05 179.055 1 temp/skin_09_30_OF.mzML128 1 """GLUCONO-1,5-LACTONE""" ESI qTof isolated MoNA MoNA:MoNA032318 M+H 179.055 0.0 1.0 C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O """InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1""" 3.0 positive MONA 179.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H10O6 PHOQVHQSTUBQQK-SQOUGZDYSA-N PHOQVHQSTUBQQK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681325 CCMSLIB00000222069 755 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981491 421563.0 116.02 2.51616 9 0.000732422 291.086 1 temp/skin_09_30_FH.mzML755 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00010107223 1172 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981488 1064860.0 180.237 0.484119 9 9.15527e-05 189.112 1 temp/skin_07_120_UB.mzML1172 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679971 693 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981462 230706.0 110.06 0.524202 8 0.000152588 291.086 1 temp/skin_01_360_OF.mzML693 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003136000 106 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981461 8524600.0 15.4695 0.173294 6 3.05176e-05 176.103 1 temp/skin_10_0_FH.mzML106 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00005435779 1401 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981452 235589.0 216.515 3.85248 9 0.00112915 293.098 1 temp/bld_plt1_02_90_1.mzML1401 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 93 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981451 5587350.0 13.9748 1.27094 4 0.000198364 156.077 1 temp/skin_07_480_FH.mzML93 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010145054 122 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981447 484776.0 18.4697 0.179418 7 3.05176e-05 170.092 1 temp/bld_plt1_04_600_1.mzML122 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00005435779 394 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981424 451250.0 60.8556 3.54012 9 0.0010376 293.098 1 temp/bld_plt2_02_30_1.mzML394 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679257 168 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981398 240643.0 25.7705 2.29682 5 0.00038147 166.086 1 temp/derm_000092379.mzML168 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006681786 1330 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981385 340884.0 204.709 0.23826 3 6.10352e-05 256.17 1 temp/bld_plt2_03_240_1.mzML1330 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00003139542 1142 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981381 772307.0 179.166 1.04892 9 0.000198364 189.112 1 temp/skin_08_120_UB.mzML1142 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00005435779 1170 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981364 186670.0 181.261 4.47721 10 0.00131226 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML1170 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 816 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98136 475052.0 128.395 0.733883 9 0.000213623 291.086 1 temp/skin_02_60_FH.mzML816 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 482 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981359 316778.0 74.7738 4.26896 9 0.00125122 293.098 1 temp/bld_plt2_02_720_1.mzML482 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1441 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981358 301864.0 225.573 3.12363 9 0.000915527 293.098 1 temp/bld_plt1_11_1440_1.mzML1441 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139542 1153 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981349 626262.0 181.061 1.53304 9 0.000289917 189.112 1 temp/skin_04_1440_OF.mzML1153 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00006679971 337 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981348 172538.0 51.0735 1.0484 9 0.000305176 291.086 1 temp/skin_03_90_OF.mzML337 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 892 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981347 441847.0 136.608 4.68545 9 0.00137329 293.098 1 temp/bld_plt1_11_0_1.mzML892 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 124 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.981332 519239.0 18.56 1.88226 11 0.000442505 235.092 1 temp/bld_plt1_05_240_1.mzML124 1 CCMSLIB00003139989 739 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981322 547137.0 114.716 0.943564 9 0.000274658 291.086 1 temp/skin_05_720_OF.mzML739 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00003134732 2352 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981316 162470.0 363.577 2.03255 8 0.000610352 300.29 1 temp/skin_09_480_FH.mzML2352 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 1.0 544310 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) 3.0 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 CCMSLIB00010107223 1143 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981307 735188.0 179.544 0.645492 9 0.00012207 189.112 1 temp/skin_07_1440_FH.mzML1143 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679657 96 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981298 2413590.0 14.3092 0.0 4 0.0 156.077 1 temp/skin_09_0_UB.mzML96 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003134732 2343 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981279 1303650.0 364.291 2.13417 9 0.000640869 300.29 1 temp/skin_10_0_UB.mzML2343 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 1074 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981265 439683.0 166.525 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_07_120_1.mzML1074 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1163 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981238 695306.0 179.595 1.12961 9 0.000213623 189.112 1 temp/skin_07_720_UB.mzML1163 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1148 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981232 906893.0 179.726 0.806865 9 0.000152588 189.112 1 temp/skin_08_480_OF.mzML1148 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1074 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981227 203415.0 166.097 4.26896 9 0.00125122 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML1074 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1175 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981226 638525.0 178.977 0.806865 9 0.000152588 189.112 1 temp/skin_04_90_UB.mzML1175 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679657 212 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981217 83079.4 32.9227 0.488822 4 7.62939e-05 156.077 1 temp/bld_plt1_trep_07_120_T3.mzML212 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005464298 136 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981214 262592.0 19.9679 0.488822 6 7.62939e-05 156.077 1 temp/skin_02_600_UB.mzML136 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00006356283 1675 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981194 83041.7 262.711 83.1718 2 0.0147247 177.055 1 temp/bld_plt1_11_480_1.mzML1675 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006679654 118 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981189 891664.0 17.8896 3.3885 4 0.000549316 162.113 1 temp/bld_plt1_10_360_1.mzML118 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00003139989 614 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981151 225762.0 96.8787 0.733883 9 0.000213623 291.086 1 temp/skin_02_0_FH.mzML614 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00013655151 122 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.981144 535305.0 18.4542 2.2717 11 0.000534058 235.093 1 temp/bld_plt2_07_90_1.mzML122 1 CCMSLIB00010103106 104 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981137 692054.0 15.7467 3.14966 2 0.000579834 184.095 1 temp/bld_plt1_05_1440_1.mzML104 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00010107223 1188 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981124 864957.0 179.967 0.726179 9 0.000137329 189.112 1 temp/skin_03_480_OF.mzML1188 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679518 301 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981121 176144.0 46.2705 1.41356 7 0.000289917 205.097 1 temp/skin_09_0_UB.mzML301 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00000205165 285 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981112 180594.0 43.8085 1.93435 7 0.000396729 205.097 1 temp/bld_plt2_07_720_1.mzML285 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003135796 953 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981098 5689220.0 146.423 1.46377 6 0.000396729 271.032 1 temp/skin_11_600_FH.mzML953 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1155 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981097 393523.0 180.99 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_01_120_1.mzML1155 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 980 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981094 401714.0 151.954 3.9566 9 0.00115967 293.098 1 temp/bld_plt1_07_30_1.mzML980 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1190 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981075 356399.0 180.785 0.484119 9 9.15527e-05 189.112 1 temp/skin_11_0_OF.mzML1190 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1171 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98106 817736.0 178.953 1.29098 9 0.000244141 189.112 1 temp/skin_03_60_UB.mzML1171 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003136000 122 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981042 203539.0 18.2519 0.779823 6 0.000137329 176.103 1 temp/derm_000092379.mzML122 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00010107223 1149 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981022 876244.0 179.936 0.322746 9 6.10352e-05 189.112 1 temp/skin_08_30_FH.mzML1149 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1177 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98102 1022810.0 181.756 1.04892 9 0.000198364 189.112 1 temp/skin_11_60_FH.mzML1177 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003138424 2045 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981014 636585.0 311.668 29.1846 3 0.00888062 304.3 1 temp/skin_11_90_OF.mzML2045 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006679518 306 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.981005 175280.0 46.8926 0.892775 7 0.000183105 205.097 1 temp/skin_09_600_UB.mzML306 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005883618 157 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980999 74138.8 23.6496 2.18929 9 0.000457764 209.092 1 temp/bld_plt1_trep_07_120_T3.mzML157 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00003136000 122 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980996 331156.0 18.1246 0.779823 6 0.000137329 176.103 1 temp/derm_000092376.mzML122 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00006679266 1319 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980975 331203.0 205.683 0.714781 4 0.000183105 256.17 1 temp/bld_plt2_08_09_1.mzML1319 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 18 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980975 304057.0 2.8176 3.64424 9 0.00106812 293.098 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML18 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 689 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980967 272809.0 105.285 3.85248 10 0.00112915 293.098 1 temp/bld_plt2_04_360_1.mzML689 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1150 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980967 572603.0 179.076 0.806865 9 0.000152588 189.112 1 temp/skin_10_1440_OF.mzML1150 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679657 140 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980938 410059.0 20.6099 0.977645 4 0.000152588 156.077 1 temp/skin_04_360_UB.mzML140 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679657 96 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980935 8441660.0 14.2407 0.782116 4 0.00012207 156.077 1 temp/skin_02_60_UB.mzML96 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679657 210 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980933 70537.1 31.5937 0.391058 4 6.10352e-05 156.077 1 temp/bld_plt2_08_0_1.mzML210 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003137232 138 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980927 2626500.0 20.9419 7.29083 6 0.00132751 182.081 1 temp/skin_01_1440_FH.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00010107223 1164 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980921 971648.0 179.239 0.887552 9 0.000167847 189.112 1 temp/skin_08_600_UB.mzML1164 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1163 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980921 1016600.0 179.803 0.484119 9 9.15527e-05 189.112 1 temp/skin_07_360_OF.mzML1163 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010133244 141 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980901 120489.0 20.7866 0.194694 9 4.57764e-05 235.119 1 temp/skin_07_1440_UB.mzML141 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005435779 1519 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980901 216226.0 241.217 2.81127 10 0.000823975 293.098 1 temp/bld_plt1_02_60_1.mzML1519 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003140174 1771 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980894 110016.0 276.496 2.23968 9 0.000640869 286.144 1 temp/skin_01_600_UB.mzML1771 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00005435779 1250 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980891 356933.0 195.744 4.26896 9 0.00125122 293.098 1 temp/bld_plt1_02_60_1.mzML1250 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 591 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980891 513661.0 89.849 3.85248 9 0.00112915 293.098 1 temp/bld_plt1_08_240_1.mzML591 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1171 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980875 1165840.0 179.656 0.484119 9 9.15527e-05 189.112 1 temp/skin_05_480_UB.mzML1171 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 497 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98087 278799.0 75.8268 4.26896 10 0.00125122 293.098 1 temp/bld_plt2_09_90_1.mzML497 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 281 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980849 113877.0 42.4652 1.33916 7 0.000274658 205.097 1 temp/skin_05_600_UB.mzML281 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 1259 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980839 309041.0 197.203 4.58133 9 0.00134277 293.098 1 temp/bld_plt1_11_600_1.mzML1259 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 788 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980825 658349.0 120.94 0.419362 9 0.00012207 291.086 1 temp/skin_03_60_FH.mzML788 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005735401 127 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980815 338730.0 18.8253 0.0 3 0.0 268.104 1 temp/skin_04_720_FH.mzML127 1 Massbank:EQ330403 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005735401 CCMSLIB00006679657 97 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980814 6381290.0 14.4081 0.684352 4 0.000106812 156.077 1 temp/skin_03_30_FH.mzML97 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006681786 1329 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980803 316870.0 205.542 0.833911 3 0.000213623 256.17 1 temp/bld_plt1_09_360_1.mzML1329 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00013655151 121 ccms_peak/raw_data/bld_plt2_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.9808 504644.0 18.0657 3.11547 10 0.000732422 235.093 1 temp/bld_plt2_trep_07_120_T3.mzML121 1 CCMSLIB00005435779 505 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980799 254910.0 78.3534 4.37309 9 0.00128174 293.098 1 temp/bld_plt2_trep_07_120_T2.mzML505 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678909 242 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980798 117905.0 36.0402 0.174268 7 3.05176e-05 175.119 1 temp/skin_03_0_UB.mzML242 1 ARGININE ESI Orbitrap isolated MoNA MoNA:MoNA037126 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006678909 CCMSLIB00003136099 170 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980793 81839.7 25.5394 0.729764 8 0.000152588 209.092 1 temp/bld_plt1_05_1440_1.mzML170 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00006679850 713 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980791 444936.0 111.752 0.943564 10 0.000274658 291.086 1 temp/skin_02_1440_OF.mzML713 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00010107223 1144 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98077 533482.0 180.246 0.968238 9 0.000183105 189.112 1 temp/skin_04_60_OF.mzML1144 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000221713 95 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980764 2727640.0 14.3098 5.4894 7 0.000961304 175.119 1 temp/skin_08_0_UB.mzML95 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00000222069 688 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980757 358415.0 108.625 2.51616 9 0.000732422 291.086 1 temp/skin_01_720_UB.mzML688 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00004684181 755 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980729 339777.0 120.582 1.15324 10 0.000335693 291.086 1 temp/skin_09_60_UB.mzML755 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00010107223 1159 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980719 697061.0 180.087 0.484119 9 9.15527e-05 189.112 1 temp/skin_07_90_UB.mzML1159 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 501 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980719 284611.0 76.2302 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_05_90_1.mzML501 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1251 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980699 387058.0 196.118 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_04_240_1.mzML1251 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010145054 117 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980685 1157220.0 17.8354 0.0 8 0.0 170.092 1 temp/bld_plt1_03_480_1.mzML117 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00003134732 2357 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980678 210295.0 362.664 2.84557 8 0.000854492 300.29 1 temp/skin_04_720_FH.mzML2357 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 872 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980667 471185.0 134.624 4.47721 10 0.00131226 293.098 1 temp/bld_plt1_trep_07_120_T3.mzML872 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681786 1317 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980659 194218.0 203.942 0.23826 3 6.10352e-05 256.17 1 temp/bld_plt2_11_360_1.mzML1317 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00006679971 686 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980654 308982.0 109.516 1.46777 9 0.000427246 291.086 1 temp/skin_01_1440_UB.mzML686 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006681786 1316 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980651 282981.0 205.211 1.54869 3 0.000396729 256.17 1 temp/skin_02_360_UB.mzML1316 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00005435779 513 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980643 482992.0 78.6021 4.68545 9 0.00137329 293.098 1 temp/bld_plt2_01_240_1.mzML513 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 277 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980634 136330.0 42.2583 1.11597 7 0.000228882 205.097 1 temp/skin_05_720_OF.mzML277 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010107223 1182 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980633 800028.0 179.349 1.2103 9 0.000228882 189.112 1 temp/skin_03_90_FH.mzML1182 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135844 155 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98062 386289.0 22.6066 4.43928 5 0.00119019 268.104 1 temp/skin_03_480_OF.mzML155 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.103 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135844 CCMSLIB00003135796 933 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980619 5144370.0 146.558 2.02676 6 0.000549316 271.031 1 temp/skin_10_60_FH.mzML933 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003139989 592 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980596 161623.0 89.8736 0.10484 8 3.05176e-05 291.086 1 temp/skin_11_120_OF.mzML592 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 478 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980569 340918.0 73.9244 4.16484 9 0.0012207 293.098 1 temp/bld_plt2_07_720_1.mzML478 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 938 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980567 7907760.0 147.486 0.900782 6 0.000244141 271.032 1 temp/skin_01_30_UB.mzML938 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679971 736 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980561 465452.0 113.396 1.36293 8 0.000396729 291.086 1 temp/skin_02_720_UB.mzML736 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010107223 1160 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980559 734304.0 180.356 0.645492 9 0.00012207 189.112 1 temp/skin_10_120_OF.mzML1160 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 682 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980555 304607.0 104.917 4.58133 9 0.00134277 293.098 1 temp/bld_plt2_09_30_1.mzML682 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 695 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980533 562194.0 107.292 3.64424 9 0.00106812 293.098 1 temp/bld_plt1_10_120_1.mzML695 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 683 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980527 316368.0 106.191 1.25809 9 0.000366211 291.086 1 temp/skin_05_120_FH.mzML683 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1156 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980526 418677.0 179.816 4.47721 10 0.00131226 293.098 1 temp/bld_plt1_10_60_1.mzML1156 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1203 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98052 301125.0 186.88 3.01951 9 0.00088501 293.098 1 temp/bld_plt1_04_600_1.mzML1203 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010103106 101 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980518 600652.0 15.1023 3.06678 2 0.000564575 184.095 1 temp/bld_plt2_trep_09_120_T1.mzML101 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00000205165 405 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980517 246271.0 62.8652 0.0 7 0.0 205.097 1 temp/skin_01_90_FH.mzML405 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010107223 1177 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980514 709294.0 179.089 0.564806 9 0.000106812 189.112 1 temp/skin_05_240_OF.mzML1177 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1209 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980486 487091.0 186.394 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_09_360_1.mzML1209 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 703 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980483 320693.0 110.163 0.10484 9 3.05176e-05 291.086 1 temp/skin_04_120_FH.mzML703 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 385 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980478 447556.0 59.717 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_09_0_1.mzML385 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 587 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980476 281848.0 90.6926 4.26896 9 0.00125122 293.098 1 temp/bld_plt2_04_720_1.mzML587 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2370 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980443 268813.0 364.497 2.43906 8 0.000732422 300.29 1 temp/skin_01_480_OF.mzML2370 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 389 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980436 335798.0 60.2728 3.33187 9 0.000976562 293.098 1 temp/bld_plt2_09_720_1.mzML389 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138424 2049 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980427 836353.0 311.241 29.8867 4 0.00909424 304.3 1 temp/skin_11_60_OF.mzML2049 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005435779 1259 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980425 251468.0 195.713 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_03_480_1.mzML1259 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678905 136 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980407 564495.0 19.8716 3.35564 6 0.00050354 150.059 1 temp/skin_03_90_UB.mzML136 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00005435779 88 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980407 403188.0 13.2502 2.81127 9 0.000823975 293.098 1 temp/bld_plt1_03_480_1.mzML88 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 964 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980405 510928.0 149.237 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_10_60_1.mzML964 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1349 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980403 525488.0 206.107 1.42956 4 0.000366211 256.17 1 temp/skin_04_480_FH.mzML1349 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003137665 134 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9804 328147.0 19.5871 0.0847357 9 3.05176e-05 360.15 1 temp/skin_03_1440_FH.mzML134 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00003137498 100 ccms_peak/raw_data/skin_blank_08.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980389 450547.0 15.0064 0.174268 8 3.05176e-05 175.119 1 temp/skin_blank_08.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00006679657 199 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980388 93348.7 29.6737 0.391058 4 6.10352e-05 156.077 1 temp/bld_plt2_11_240_1.mzML199 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 1262 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980382 281383.0 196.011 4.26896 9 0.00125122 293.098 1 temp/bld_plt1_01_600_1.mzML1262 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 319 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980369 267335.0 48.8455 1.56236 7 0.000320435 205.097 1 temp/skin_07_60_UB.mzML319 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003139542 1148 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980367 577756.0 179.897 0.161373 9 3.05176e-05 189.112 1 temp/skin_04_30_OF.mzML1148 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00010107223 1182 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980364 863113.0 180.289 0.645492 9 0.00012207 189.112 1 temp/skin_05_0_FH.mzML1182 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003139542 1148 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98035 644496.0 179.181 0.968238 9 0.000183105 189.112 1 temp/skin_09_360_UB.mzML1148 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00010103106 103 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980349 1091060.0 15.4996 3.97852 2 0.000732422 184.095 1 temp/bld_plt2_10_30_1.mzML103 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006679850 637 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980341 283785.0 101.246 0.943564 9 0.000274658 291.086 1 temp/skin_01_600_UB.mzML637 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679469 629 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980333 254763.0 95.7169 1.10162 3 0.000198364 180.066 1 temp/bld_plt2_09_90_1.mzML629 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00013655151 133 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.980331 296335.0 19.5513 1.62264 11 0.00038147 235.092 1 temp/bld_plt1_02_60_1.mzML133 1 CCMSLIB00006681997 143 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98033 276218.0 20.8222 1.71932 4 0.000350952 204.123 1 temp/bld_plt2_03_240_1.mzML143 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032788 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681997 CCMSLIB00004684181 689 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980322 389748.0 107.833 0.524202 11 0.000152588 291.086 1 temp/skin_04_240_FH.mzML689 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00010107223 1190 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980321 420828.0 181.076 0.645492 9 0.00012207 189.112 1 temp/skin_11_240_UB.mzML1190 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000205165 300 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.98032 167353.0 45.5226 1.63675 7 0.000335693 205.097 1 temp/skin_10_120_FH.mzML300 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 1147 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980314 425465.0 180.078 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_09_60_1.mzML1147 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1168 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980296 726511.0 179.485 0.564806 9 0.000106812 189.112 1 temp/skin_04_0_UB.mzML1168 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 946 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980283 7616860.0 147.644 0.900782 6 0.000244141 271.032 1 temp/skin_01_60_OF.mzML946 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679657 194 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980263 80009.8 29.8445 0.391058 4 6.10352e-05 156.077 1 temp/bld_plt2_03_60_1.mzML194 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010107223 1155 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980261 1052770.0 179.713 0.484119 9 9.15527e-05 189.112 1 temp/skin_10_240_OF.mzML1155 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 878 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980253 546418.0 134.827 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_08_600_1.mzML878 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010125870 2611 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980242 90231.8 417.264 0.913467 7 0.000244141 267.268 1 temp/bld_plt1_10_60_1.mzML2611 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00003139542 1162 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980241 634488.0 179.888 1.04892 9 0.000198364 189.112 1 temp/skin_05_60_FH.mzML1162 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00006679657 103 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980219 238659.0 15.5289 0.684352 4 0.000106812 156.077 1 temp/derm_000092422.mzML103 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 988 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980209 359639.0 152.862 4.26896 9 0.00125122 293.098 1 temp/bld_plt1_10_120_1.mzML988 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 96 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980198 5158800.0 14.3971 0.782116 4 0.00012207 156.077 1 temp/skin_01_480_OF.mzML96 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679971 708 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980178 396683.0 109.716 0.314521 9 9.15527e-05 291.086 1 temp/skin_04_90_FH.mzML708 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 396 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980159 355813.0 61.339 3.64424 9 0.00106812 293.098 1 temp/bld_plt2_09_240_1.mzML396 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137232 138 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980153 2754310.0 20.3955 6.70421 6 0.0012207 182.081 1 temp/skin_10_600_OF.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00010145054 103 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980147 70233.5 15.9027 1.70447 6 0.000289917 170.093 1 temp/bld_plt2_blk_03.mzML103 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00010107223 1160 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980142 619172.0 179.656 1.29098 9 0.000244141 189.112 1 temp/skin_10_240_UB.mzML1160 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1163 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980134 392602.0 181.696 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_11_600_1.mzML1163 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 708 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980128 258179.0 111.82 0.733883 8 0.000213623 291.086 1 temp/skin_10_1440_FH.mzML708 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 800 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980117 263392.0 123.433 4.26896 9 0.00125122 293.098 1 temp/bld_plt2_10_30_1.mzML800 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 715 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980112 294425.0 109.194 4.68545 9 0.00137329 293.098 1 temp/bld_plt2_01_240_1.mzML715 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 287 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980107 188318.0 43.7319 0.892775 7 0.000183105 205.097 1 temp/skin_03_30_OF.mzML287 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003139989 787 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980076 355414.0 120.95 0.10484 9 3.05176e-05 291.086 1 temp/skin_03_240_OF.mzML787 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00003134625 720 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980075 446593.0 113.098 0.314521 8 9.15527e-05 291.086 1 temp/skin_04_480_OF.mzML720 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00005435779 1257 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980059 249759.0 195.817 4.89369 9 0.00143433 293.098 1 temp/bld_plt1_02_0_1.mzML1257 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 764 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980056 333278.0 120.205 0.629043 8 0.000183105 291.086 1 temp/skin_08_0_UB.mzML764 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003134732 2357 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980052 2116600.0 363.931 2.2358 9 0.000671387 300.29 1 temp/skin_10_0_OF.mzML2357 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 1.0 544310 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) 3.0 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 CCMSLIB00000205165 268 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980048 206276.0 41.7295 1.26476 7 0.000259399 205.097 1 temp/bld_plt1_10_360_1.mzML268 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 990 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980045 429114.0 152.454 4.26896 9 0.00125122 293.098 1 temp/bld_plt1_10_600_1.mzML990 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 97 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980035 9407740.0 14.4332 0.0977645 4 1.52588e-05 156.077 1 temp/skin_02_1440_UB.mzML97 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010103106 103 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980024 821934.0 15.5403 3.81275 2 0.000701904 184.095 1 temp/bld_plt2_08_0_1.mzML103 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003136099 159 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980012 48706.6 23.9619 1.89739 8 0.000396729 209.092 1 temp/bld_plt2_09_30_1.mzML159 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00003139989 769 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.980009 511131.0 116.434 1.25809 9 0.000366211 291.086 1 temp/skin_11_0_FH.mzML769 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 1306 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979983 265805.0 201.254 4.06072 9 0.00119019 293.098 1 temp/bld_plt1_02_90_1.mzML1306 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 489 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979968 336190.0 75.9108 4.47721 9 0.00131226 293.098 1 temp/bld_plt2_04_0_1.mzML489 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137665 127 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979958 125154.0 18.9253 0.254207 8 9.15527e-05 360.15 1 temp/skin_02_480_FH.mzML127 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00005435779 1261 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979958 314770.0 196.545 3.9566 9 0.00115967 293.098 1 temp/bld_plt1_09_120_1.mzML1261 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 124 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.979954 533881.0 18.6422 2.79094 11 0.000656128 235.093 1 temp/bld_plt2_07_720_1.mzML124 1 CCMSLIB00005435779 998 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97994 238139.0 154.322 4.26896 10 0.00125122 293.098 1 temp/bld_plt2_08_480_1.mzML998 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 597 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979937 339977.0 91.1405 4.37309 9 0.00128174 293.098 1 temp/bld_plt2_08_60_1.mzML597 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 783 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979933 320440.0 120.653 0.419362 9 0.00012207 291.086 1 temp/skin_11_90_UB.mzML783 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010133244 147 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97991 262782.0 21.5229 0.129796 9 3.05176e-05 235.119 1 temp/skin_09_0_OF.mzML147 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005435779 705 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979904 222398.0 108.039 4.47721 9 0.00131226 293.098 1 temp/bld_plt2_08_0_1.mzML705 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 680 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979887 295112.0 105.848 0.524202 9 0.000152588 291.086 1 temp/skin_02_720_FH.mzML680 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00003136069 160 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979864 53026.5 23.7794 1.97036 9 0.000411987 209.092 1 temp/bld_plt2_04_1440_1.mzML160 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00003135625 683 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979853 282452.0 108.594 1.15324 8 0.000335693 291.086 1 temp/skin_01_360_UB.mzML683 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006679657 96 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979847 5865350.0 14.3852 0.488822 4 7.62939e-05 156.077 1 temp/skin_04_1440_UB.mzML96 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 889 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979844 397770.0 135.232 4.37309 9 0.00128174 293.098 1 temp/bld_plt1_01_720_1.mzML889 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137232 137 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979842 4585290.0 20.4403 6.78802 6 0.00123596 182.081 1 temp/skin_11_90_UB.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00003135796 955 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979836 5692530.0 147.755 1.12598 6 0.000305176 271.032 1 temp/skin_10_480_OF.mzML955 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 971 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979824 380586.0 150.734 4.37309 9 0.00128174 293.098 1 temp/bld_plt1_09_1440_1.mzML971 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137213 139 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979822 4462170.0 20.4937 2.09506 8 0.00038147 182.081 1 temp/skin_11_30_FH.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00005435779 578 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979819 250288.0 89.0613 4.16484 8 0.0012207 293.098 1 temp/bld_plt2_07_720_1.mzML578 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1274 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97981 283738.0 197.659 4.06072 9 0.00119019 293.098 1 temp/bld_plt1_07_30_1.mzML1274 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 90 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979802 570441.0 13.3616 4.89369 9 0.00143433 293.098 1 temp/bld_plt1_05_480_1.mzML90 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1159 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97979 544705.0 179.41 0.887552 9 0.000167847 189.112 1 temp/skin_02_600_UB.mzML1159 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000222069 897 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979789 339920.0 141.238 2.51616 8 0.000732422 291.086 1 temp/skin_05_240_FH.mzML897 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00006679266 1319 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979785 340366.0 204.839 0.953041 4 0.000244141 256.17 1 temp/bld_plt1_01_600_1.mzML1319 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003137213 137 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979784 2390720.0 20.4533 1.92745 8 0.000350952 182.081 1 temp/skin_04_720_OF.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00003137213 138 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979784 3711280.0 20.2576 2.26266 8 0.000411987 182.081 1 temp/skin_07_720_UB.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00003137213 135 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979778 1009610.0 20.02 0.921824 8 0.000167847 182.081 1 temp/skin_01_480_OF.mzML135 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00003139542 1162 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979775 161408.0 181.39 0.484119 9 9.15527e-05 189.112 1 temp/skin_02_600_OF.mzML1162 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00006679850 741 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97976 573996.0 118.61 0.314521 10 9.15527e-05 291.086 1 temp/skin_08_240_OF.mzML741 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 784 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979749 222309.0 120.623 3.9566 9 0.00115967 293.098 1 temp/bld_plt2_03_30_1.mzML784 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137213 137 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979738 3944410.0 20.6131 0.670418 8 0.00012207 182.081 1 temp/skin_03_1440_OF.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00003135796 909 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979735 1432820.0 143.326 1.57637 7 0.000427246 271.032 1 temp/skin_01_360_FH.mzML909 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1244 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97969 417679.0 194.763 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_01_0_1.mzML1244 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 284 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97967 114929.0 42.9944 1.85995 7 0.00038147 205.097 1 temp/skin_05_90_OF.mzML284 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003137213 139 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979668 6709620.0 20.6331 1.59224 8 0.000289917 182.081 1 temp/skin_11_600_UB.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00005435779 890 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979665 147274.0 136.237 4.26896 8 0.00125122 293.098 1 temp/bld_plt2_04_720_1.mzML890 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137213 141 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979659 4929170.0 20.836 1.59224 8 0.000289917 182.081 1 temp/skin_11_60_UB.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00010125870 2619 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979655 110979.0 417.677 2.0553 7 0.000549316 267.269 1 temp/bld_plt2_04_720_1.mzML2619 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00006679657 99 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979655 6136810.0 14.5577 0.195529 4 3.05176e-05 156.077 1 temp/skin_07_30_OF.mzML99 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006681786 1318 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979651 187327.0 204.813 0.476521 3 0.00012207 256.17 1 temp/bld_plt1_05_600_1.mzML1318 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00010107223 1180 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979645 871632.0 180.261 1.04892 9 0.000198364 189.112 1 temp/skin_04_480_FH.mzML1180 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010125870 2636 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97963 97349.0 418.397 2.0553 7 0.000549316 267.269 1 temp/bld_plt1_07_240_1.mzML2636 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00000205165 316 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97963 127870.0 48.2481 1.63675 7 0.000335693 205.097 1 temp/skin_07_30_FH.mzML316 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006679657 95 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97963 2295270.0 14.2126 0.0 4 0.0 156.077 1 temp/skin_08_120_FH.mzML95 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135796 912 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979624 1436840.0 141.338 0.900782 7 0.000244141 271.032 1 temp/skin_07_720_OF.mzML912 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003137213 138 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979619 2386190.0 20.5299 2.17886 8 0.000396729 182.081 1 temp/skin_04_720_FH.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00003137213 137 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979614 3014300.0 20.2706 1.25703 8 0.000228882 182.081 1 temp/skin_09_90_UB.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00003137213 140 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979612 3144300.0 20.2043 1.00563 8 0.000183105 182.081 1 temp/skin_05_360_UB.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00006679518 297 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979608 168357.0 45.0216 1.26476 7 0.000259399 205.097 1 temp/skin_10_360_FH.mzML297 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010107223 1164 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979604 448958.0 180.418 0.887552 9 0.000167847 189.112 1 temp/skin_07_360_FH.mzML1164 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1192 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979594 994281.0 179.846 1.29098 9 0.000244141 189.112 1 temp/skin_11_240_FH.mzML1192 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1084 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979592 377588.0 167.577 4.58133 10 0.00134277 293.098 1 temp/bld_plt1_10_600_1.mzML1084 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 817 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979567 384529.0 124.64 4.26896 10 0.00125122 293.098 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML817 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679654 125 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979543 434760.0 18.5921 3.48262 4 0.000564575 162.113 1 temp/bld_plt2_02_120_1.mzML125 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00003137213 137 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979542 3105320.0 20.3395 1.25703 8 0.000228882 182.081 1 temp/skin_08_720_OF.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00005435779 915 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979525 305041.0 139.978 4.47721 9 0.00131226 293.098 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML915 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 686 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979516 424563.0 105.08 4.06072 10 0.00119019 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML686 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 301 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979515 203694.0 46.1033 0.743979 7 0.000152588 205.097 1 temp/skin_04_240_UB.mzML301 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679657 133 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979515 305727.0 19.8811 1.56423 4 0.000244141 156.077 1 temp/skin_09_1440_FH.mzML133 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 492 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979511 234725.0 75.5656 4.06072 9 0.00119019 293.098 1 temp/bld_plt2_09_720_1.mzML492 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010103106 105 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979507 738775.0 15.9414 3.81275 2 0.000701904 184.095 1 temp/bld_plt2_04_1440_1.mzML105 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00005767848 1753 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979507 286727.0 275.321 0.0 10 0.0 286.144 1 temp/bld_plt1_trep_09_120_T3.mzML1753 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00010103106 103 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979503 549860.0 15.3597 3.14966 2 0.000579834 184.095 1 temp/bld_plt2_08_480_1.mzML103 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006679971 677 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97949 175437.0 103.138 0.419362 8 0.00012207 291.086 1 temp/skin_11_120_UB.mzML677 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1158 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979484 426499.0 180.373 4.37309 10 0.00128174 293.098 1 temp/bld_plt1_05_480_1.mzML1158 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1181 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979474 326749.0 182.61 4.47721 9 0.00131226 293.098 1 temp/bld_plt1_10_600_1.mzML1181 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137213 141 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979441 3313320.0 20.5551 1.92745 8 0.000350952 182.081 1 temp/skin_04_720_UB.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00006679420 1523 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979441 1393800.0 237.876 0.926889 3 0.000167847 181.086 1 temp/skin_07_30_UB.mzML1523 1 PROPYLPARABEN ESI Orbitrap isolated MoNA MoNA:MoNA037480 M+H 181.086 0.0 1.0 CCCOC(=O)C1=CC=C(C=C1)O """InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3""" 3.0 positive MONA 181.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O3 QELSKZZBTMNZEB-UHFFFAOYSA-N QELSKZZBTMNZEB Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679420 CCMSLIB00010107223 1165 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979431 688507.0 179.211 1.53304 9 0.000289917 189.112 1 temp/skin_05_720_UB.mzML1165 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000222069 688 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979429 256260.0 107.598 2.72584 9 0.000793457 291.086 1 temp/skin_03_30_UB.mzML688 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00003137213 140 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979404 4697260.0 20.4969 1.75985 8 0.000320435 182.081 1 temp/skin_10_480_FH.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00003139542 1134 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9794 534519.0 179.891 0.484119 9 9.15527e-05 189.112 1 temp/skin_01_240_FH.mzML1134 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00003137213 140 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979396 2602190.0 20.627 2.09506 8 0.00038147 182.081 1 temp/skin_11_60_FH.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00003137213 132 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979385 1342320.0 20.0227 0.921824 8 0.000167847 182.081 1 temp/skin_01_360_OF.mzML132 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00003135625 696 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979369 181555.0 109.803 0.943564 8 0.000274658 291.086 1 temp/skin_04_30_UB.mzML696 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003138424 2036 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979367 329566.0 312.107 30.1875 4 0.00918579 304.3 1 temp/skin_01_480_OF.mzML2036 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005435779 795 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979356 354872.0 121.177 4.58133 10 0.00134277 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML795 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 284 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979348 143960.0 43.5872 0.446387 7 9.15527e-05 205.097 1 temp/skin_11_0_UB.mzML284 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006679971 792 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979343 368493.0 122.421 0.524202 9 0.000152588 291.086 1 temp/skin_03_720_UB.mzML792 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010107223 1188 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979339 901189.0 179.684 0.887552 9 0.000167847 189.112 1 temp/skin_09_600_FH.mzML1188 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679072 122 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979301 408464.0 18.3411 3.29437 5 0.000534058 162.113 1 temp/bld_plt1_08_600_1.mzML122 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037054 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679072 CCMSLIB00005435779 1440 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979277 348617.0 226.519 3.12363 9 0.000915527 293.098 1 temp/bld_plt1_11_30_1.mzML1440 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 810 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979277 255268.0 123.587 1.0484 8 0.000305176 291.086 1 temp/skin_03_720_OF.mzML810 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 1437 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979274 316352.0 226.311 2.60303 9 0.000762939 293.098 1 temp/bld_plt1_08_30_1.mzML1437 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 678 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979271 395325.0 104.887 0.314521 8 9.15527e-05 291.086 1 temp/skin_05_1440_FH.mzML678 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003139550 98 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979269 1492380.0 14.6239 0.293293 5 4.57764e-05 156.077 1 temp/skin_05_1440_FH.mzML98 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00003135625 695 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979268 312184.0 106.439 0.943564 7 0.000274658 291.086 1 temp/skin_11_600_UB.mzML695 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003135796 897 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979258 210517.0 139.593 0.337793 5 9.15527e-05 271.032 1 temp/bld_plt1_10_0_1.mzML897 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 933 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979239 5132280.0 146.144 1.46377 7 0.000396729 271.032 1 temp/skin_10_0_OF.mzML933 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003140174 1767 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979236 282766.0 276.798 2.98624 9 0.000854492 286.144 1 temp/bld_plt2_03_60_1.mzML1767 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00000205165 282 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979217 137677.0 43.9806 1.26476 7 0.000259399 205.097 1 temp/skin_07_480_FH.mzML282 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003137213 136 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979217 2534660.0 20.1378 0.838022 8 0.000152588 182.081 1 temp/skin_03_120_OF.mzML136 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00005435779 499 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979216 253602.0 76.5081 4.26896 8 0.00125122 293.098 1 temp/bld_plt2_09_240_1.mzML499 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 613 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97921 354054.0 93.737 4.68545 9 0.00137329 293.098 1 temp/bld_plt2_01_240_1.mzML613 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137613 102 ccms_peak/raw_data/skin_blank_29.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9792 237646.0 15.1811 3.10068 7 0.000564575 182.082 1 temp/skin_blank_29.mzML102 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 1467 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979195 229121.0 228.399 2.81127 10 0.000823975 293.098 1 temp/bld_plt1_10_600_1.mzML1467 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1478 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979194 243079.0 230.478 1.87418 10 0.000549316 293.098 1 temp/bld_plt1_05_240_1.mzML1478 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 292 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979186 133508.0 44.2207 0.520785 7 0.000106812 205.097 1 temp/skin_11_120_UB.mzML292 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 393 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979185 280304.0 60.5798 3.64424 8 0.00106812 293.098 1 temp/bld_plt2_trep_09_120_T2.mzML393 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2356 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97918 1252830.0 363.768 3.04882 9 0.000915527 300.29 1 temp/skin_10_720_UB.mzML2356 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 1.0 544310 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) 3.0 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 CCMSLIB00003134732 2386 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979171 272497.0 364.406 2.64231 8 0.000793457 300.29 1 temp/skin_05_0_FH.mzML2386 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 1.0 544310 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) 3.0 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 CCMSLIB00010103106 100 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979158 549710.0 15.0114 3.23255 2 0.000595093 184.095 1 temp/bld_plt2_08_09_1.mzML100 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00005435779 581 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979117 322200.0 89.2183 4.47721 9 0.00131226 293.098 1 temp/bld_plt2_05_0_1.mzML581 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 581 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979108 149395.0 89.0652 1.0484 9 0.000305176 291.086 1 temp/skin_11_480_OF.mzML581 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00006679971 700 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979104 279605.0 111.599 0.733883 8 0.000213623 291.086 1 temp/skin_01_0_OF.mzML700 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 106 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979103 291655.0 16.0834 5.10193 8 0.00149536 293.098 1 temp/bld_plt2_trep_07_120_T1.mzML106 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 724 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979075 355845.0 113.708 0.209681 9 6.10352e-05 291.086 1 temp/skin_01_60_FH.mzML724 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 1367 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979062 194946.0 211.641 3.9566 8 0.00115967 293.098 1 temp/bld_plt1_01_720_1.mzML1367 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005464429 163 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979059 79694.1 23.9844 0.948694 8 0.000198364 209.092 1 temp/bld_plt2_trep_10_120_T3.mzML163 1 KYNURENINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 209.092 208.085 1.0 343-65-7 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 1.0 Positive GNPS-MSMLS 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464429 CCMSLIB00010107223 1183 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979058 812894.0 179.846 1.04892 9 0.000198364 189.112 1 temp/skin_03_720_OF.mzML1183 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1169 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979048 984698.0 179.323 0.806865 9 0.000152588 189.112 1 temp/skin_03_360_FH.mzML1169 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 964 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979035 5476770.0 147.081 1.46377 6 0.000396729 271.032 1 temp/skin_03_360_OF.mzML964 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679971 687 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979034 406128.0 108.505 0.629043 10 0.000183105 291.086 1 temp/skin_01_480_FH.mzML687 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010108592 165 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979033 10532400.0 25.3242 1.92933 6 0.000320435 166.086 1 temp/bld_plt2_03_30_1.mzML165 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108592 CCMSLIB00006679518 287 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979014 159514.0 43.2539 2.23194 7 0.000457764 205.097 1 temp/skin_09_360_FH.mzML287 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 1533 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979009 150924.0 241.37 2.08242 9 0.000610352 293.098 1 temp/bld_plt1_01_60_1.mzML1533 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 486 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979007 352732.0 75.6561 3.85248 9 0.00112915 293.098 1 temp/bld_plt2_03_60_1.mzML486 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 949 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.979006 4363130.0 146.236 1.46377 6 0.000396729 271.032 1 temp/skin_03_120_UB.mzML949 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679518 309 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97899 202302.0 47.5061 1.41356 6 0.000289917 205.097 1 temp/skin_10_480_FH.mzML309 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 1088 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97898 297073.0 168.017 4.78957 9 0.00140381 293.098 1 temp/bld_plt1_07_240_1.mzML1088 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137213 140 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978965 2543520.0 20.5788 2.09506 8 0.00038147 182.081 1 temp/skin_10_240_FH.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00010107223 1164 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978921 631982.0 178.716 1.37167 9 0.000259399 189.112 1 temp/skin_04_600_OF.mzML1164 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000222069 687 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978918 199424.0 105.724 3.45972 9 0.00100708 291.086 1 temp/skin_03_60_FH.mzML687 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00010103106 102 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978908 879601.0 15.0624 3.81275 2 0.000701904 184.095 1 temp/bld_plt2_04_720_1.mzML102 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006112909 617 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978907 230219.0 95.0556 0.10484 9 3.05176e-05 291.086 1 temp/skin_04_360_UB.mzML617 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00005435779 978 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978892 289786.0 150.373 4.68545 9 0.00137329 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML978 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137464 2432 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978889 163259.0 388.109 2.60712 10 0.000701904 269.227 1 temp/bld_plt2_04_720_1.mzML2432 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00005435779 1079 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978884 359947.0 167.443 4.26896 9 0.00125122 293.098 1 temp/bld_plt1_07_30_1.mzML1079 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681219 98 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978879 1653400.0 14.6285 0.784204 7 0.000137329 175.119 1 temp/skin_10_90_UB.mzML98 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00005767133 1935 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978878 260441.0 299.943 1.06572 3 0.000244141 229.086 1 temp/skin_10_120_UB.mzML1935 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00006679971 578 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978871 318745.0 89.9761 0.838723 9 0.000244141 291.086 1 temp/skin_04_720_UB.mzML578 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679266 1362 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978865 416112.0 204.478 1.90608 4 0.000488281 256.17 1 temp/diphen_calcurve_25ngmL_2_1.mzML1362 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 877 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978858 426804.0 134.998 4.47721 9 0.00131226 293.098 1 temp/bld_plt1_02_0_1.mzML877 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 278 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978856 166065.0 42.0686 1.33916 7 0.000274658 205.097 1 temp/skin_11_30_OF.mzML278 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006679518 300 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978851 192251.0 45.2576 1.04157 7 0.000213623 205.097 1 temp/skin_03_120_FH.mzML300 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137213 139 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97883 2893310.0 20.6753 1.92745 8 0.000350952 182.081 1 temp/skin_07_1440_FH.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00003139542 1129 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978786 525592.0 179.208 0.887552 9 0.000167847 189.112 1 temp/skin_08_30_UB.mzML1129 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00005435779 1353 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97878 245772.0 210.885 4.37309 8 0.00128174 293.098 1 temp/bld_plt1_03_480_1.mzML1353 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 282 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978757 126548.0 43.2084 0.967173 7 0.000198364 205.097 1 temp/skin_05_1440_UB.mzML282 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003135796 955 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978754 5084850.0 145.824 0.788184 6 0.000213623 271.032 1 temp/skin_05_0_FH.mzML955 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005883624 162 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978754 104571.0 23.7889 1.60548 9 0.000335693 209.092 1 temp/bld_plt2_08_0_1.mzML162 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883624 CCMSLIB00003137213 140 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97875 2541850.0 20.6096 1.42464 8 0.000259399 182.081 1 temp/skin_03_30_OF.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00005435779 89 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978745 486774.0 13.4499 4.06072 9 0.00119019 293.098 1 temp/bld_plt1_01_120_1.mzML89 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138424 2058 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978745 709789.0 313.417 30.0872 4 0.00915527 304.3 1 temp/skin_11_480_FH.mzML2058 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00000222069 605 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978733 228108.0 91.8597 2.72584 9 0.000793457 291.086 1 temp/skin_03_90_UB.mzML605 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00003140174 1752 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978732 332846.0 277.049 3.41285 9 0.000976562 286.144 1 temp/bld_plt1_08_600_1.mzML1752 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00005435779 1353 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978717 282308.0 212.356 4.06072 9 0.00119019 293.098 1 temp/bld_plt1_11_600_1.mzML1353 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010103106 100 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978715 709308.0 14.9012 3.31543 2 0.000610352 184.095 1 temp/bld_plt1_11_120_1.mzML100 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00005435779 681 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978714 301195.0 104.685 4.78957 9 0.00140381 293.098 1 temp/bld_plt2_03_720_1.mzML681 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1325 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978693 324925.0 205.218 0.476521 4 0.00012207 256.17 1 temp/bld_plt2_03_60_1.mzML1325 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00010107223 1156 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978666 204571.0 181.558 0.24206 9 4.57764e-05 189.112 1 temp/skin_01_360_FH.mzML1156 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679518 282 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978657 139313.0 43.1192 1.63675 6 0.000335693 205.097 1 temp/bld_plt2_02_1440_1.mzML282 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 380 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978655 497588.0 58.7527 3.22775 9 0.000946045 293.098 1 temp/bld_plt2_07_720_1.mzML380 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 900 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978646 1107400.0 141.531 1.23857 6 0.000335693 271.032 1 temp/skin_02_60_OF.mzML900 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1156 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978626 469721.0 180.893 4.06072 9 0.00119019 293.098 1 temp/bld_plt1_04_240_1.mzML1156 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681219 103 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978615 4599820.0 15.2167 0.522803 7 9.15527e-05 175.119 1 temp/skin_10_120_FH.mzML103 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003135796 933 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978609 4061870.0 145.813 0.675586 6 0.000183105 271.032 1 temp/skin_07_60_UB.mzML933 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1337 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978609 390670.0 210.17 4.47721 10 0.00131226 293.098 1 temp/bld_plt1_10_360_1.mzML1337 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010145054 126 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9786 241002.0 18.5027 0.358835 7 6.10352e-05 170.092 1 temp/bld_plt1_10_600_1.mzML126 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00003135625 723 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978598 318768.0 114.322 0.419362 8 0.00012207 291.086 1 temp/skin_08_1440_FH.mzML723 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006679657 98 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978597 2931200.0 14.6236 0.0977645 4 1.52588e-05 156.077 1 temp/skin_11_60_UB.mzML98 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135796 915 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978588 1838990.0 142.766 1.01338 7 0.000274658 271.032 1 temp/skin_01_120_FH.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1292 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978575 375177.0 202.006 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_04_60_1.mzML1292 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681786 1341 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978566 261284.0 206.246 1.66782 3 0.000427246 256.17 1 temp/skin_03_1440_OF.mzML1341 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00003134625 790 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978566 349392.0 121.545 0.838723 8 0.000244141 291.086 1 temp/skin_11_600_FH.mzML790 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00003137498 100 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978558 323403.0 14.9212 0.174268 8 3.05176e-05 175.119 1 temp/derm_000092426.mzML100 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00005435779 1476 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978542 296275.0 231.65 2.70715 10 0.000793457 293.098 1 temp/bld_plt1_05_60_1.mzML1476 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1070 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978495 338414.0 166.42 4.26896 9 0.00125122 293.098 1 temp/bld_plt1_09_1440_1.mzML1070 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679654 109 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97845 191241.0 16.4689 3.67087 4 0.000595093 162.113 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML109 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00013655151 131 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.978443 659547.0 19.3546 1.36302 11 0.000320435 235.092 1 temp/bld_plt2_05_30_1.mzML131 1 CCMSLIB00010107223 1180 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978441 908304.0 180.043 1.12961 9 0.000213623 189.112 1 temp/skin_03_480_UB.mzML1180 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1269 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978423 210744.0 196.399 4.99781 8 0.00146484 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML1269 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 794 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978414 224301.0 121.464 4.58133 10 0.00134277 293.098 1 temp/bld_plt2_01_1440_1.mzML794 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 693 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978392 215982.0 105.703 4.58133 8 0.00134277 293.098 1 temp/bld_plt2_02_360_1.mzML693 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135625 565 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978391 152520.0 87.8224 0.0 8 0.0 291.086 1 temp/skin_11_360_FH.mzML565 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003135796 915 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978389 846644.0 140.651 0.0 6 0.0 271.032 1 temp/bld_plt1_08_600_1.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005464298 140 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978387 194063.0 20.5551 1.46647 5 0.000228882 156.077 1 temp/skin_09_90_FH.mzML140 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00006679657 97 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978386 2367550.0 14.5091 1.56423 4 0.000244141 156.077 1 temp/skin_10_1440_UB.mzML97 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00000205165 293 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978375 96386.1 45.0777 2.08314 7 0.000427246 205.097 1 temp/skin_07_90_FH.mzML293 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00013655151 135 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.978367 366304.0 19.9325 2.66113 10 0.00062561 235.093 1 temp/bld_plt2_01_240_1.mzML135 1 CCMSLIB00003135796 927 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978351 3839950.0 145.852 1.57637 7 0.000427246 271.032 1 temp/skin_05_240_FH.mzML927 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679657 209 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978308 58580.1 31.6255 0.0977645 4 1.52588e-05 156.077 1 temp/bld_plt2_trep_07_120_T2.mzML209 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00004719836 572 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97829 230518.0 87.9504 0.733883 10 0.000213623 291.086 1 temp/skin_11_1440_OF.mzML572 1 Catechin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF002052 [M+H]+ 291.086 0.0 1.0 Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719836 CCMSLIB00003134625 684 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978271 182561.0 105.987 1.15324 8 0.000335693 291.086 1 temp/skin_05_90_OF.mzML684 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00003139023 281 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978255 138386.0 42.7173 0.669581 7 0.000137329 205.097 1 temp/skin_09_720_OF.mzML281 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00005435779 894 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978222 296805.0 136.983 4.47721 8 0.00131226 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML894 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1385 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978199 264343.0 217.168 3.54012 8 0.0010376 293.098 1 temp/bld_plt1_04_60_1.mzML1385 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 623 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978197 221457.0 97.9168 0.733883 8 0.000213623 291.086 1 temp/skin_01_90_FH.mzML623 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003134625 897 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978179 225986.0 141.95 1.36293 8 0.000396729 291.086 1 temp/skin_07_120_OF.mzML897 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00004684181 724 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978172 247523.0 113.834 1.0484 9 0.000305176 291.086 1 temp/skin_07_60_UB.mzML724 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00005435779 382 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978172 457541.0 59.0795 3.54012 9 0.0010376 293.098 1 temp/bld_plt2_10_240_1.mzML382 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 327 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978157 223496.0 50.9304 1.11597 7 0.000228882 205.097 1 temp/skin_08_120_UB.mzML327 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006679971 595 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978126 337582.0 93.5163 0.838723 8 0.000244141 291.086 1 temp/skin_01_720_UB.mzML595 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135796 892 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978106 1571900.0 142.882 1.12598 7 0.000305176 271.032 1 temp/skin_01_240_FH.mzML892 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1165 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978093 539202.0 180.797 0.403433 9 7.62939e-05 189.112 1 temp/skin_04_240_OF.mzML1165 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 479 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97808 313107.0 74.5176 3.64424 9 0.00106812 293.098 1 temp/bld_plt2_07_480_1.mzML479 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 182 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978079 78821.3 27.1229 0.293293 3 4.57764e-05 156.077 1 temp/bld_plt2_02_30_1.mzML182 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003137213 139 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978068 2205520.0 20.4388 2.26266 8 0.000411987 182.081 1 temp/skin_07_600_FH.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00006679971 749 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978065 349769.0 113.376 0.733883 9 0.000213623 291.086 1 temp/skin_11_90_FH.mzML749 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00000841613 1524 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978046 73937.4 236.84 2.70014 5 0.000518799 192.139 1 temp/skin_07_30_FH.mzML1524 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00006679266 1314 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978041 291405.0 205.227 1.07217 3 0.000274658 256.17 1 temp/bld_plt1_05_480_1.mzML1314 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679971 682 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.978025 219293.0 104.301 0.733883 8 0.000213623 291.086 1 temp/skin_11_480_OF.mzML682 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00000222069 757 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977994 296360.0 119.83 3.35488 9 0.000976562 291.086 1 temp/skin_09_90_UB.mzML757 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00003137665 125 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977979 140999.0 18.3991 0.0 8 0.0 360.15 1 temp/skin_01_240_OF.mzML125 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00005767848 1802 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977976 254711.0 276.833 0.853209 10 0.000244141 286.144 1 temp/skin_04_360_UB.mzML1802 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005435779 600 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977968 289939.0 91.5335 4.37309 9 0.00128174 293.098 1 temp/bld_plt2_11_240_1.mzML600 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1281 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977965 214931.0 198.378 4.47721 9 0.00131226 293.098 1 temp/bld_plt1_07_240_1.mzML1281 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006356283 1658 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977958 234177.0 262.778 83.258 2 0.01474 177.055 1 temp/bld_plt1_07_1440_1.mzML1658 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003136000 123 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977953 120099.0 18.3462 0.693176 6 0.00012207 176.103 1 temp/derm_000092448.mzML123 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00006356283 1699 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977938 339426.0 261.832 82.827 2 0.0146637 177.055 1 temp/skin_05_90_FH.mzML1699 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003135796 952 ccms_peak/raw_data/skin_blank_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977931 226979.0 139.82 0.675586 5 0.000183105 271.032 1 temp/skin_blank_02.mzML952 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003139550 206 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977928 72810.3 32.0503 0.293293 5 4.57764e-05 156.077 1 temp/bld_plt2_07_0_1.mzML206 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00005735401 130 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977924 294044.0 18.9807 0.569137 5 0.000152588 268.104 1 temp/skin_10_240_UB.mzML130 1 Massbank:EQ330403 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005735401 CCMSLIB00005435779 883 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977924 209545.0 134.757 4.68545 9 0.00137329 293.098 1 temp/bld_plt2_05_0_1.mzML883 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 963 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977915 365039.0 149.846 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_trep_07_120_T3.mzML963 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010111124 753 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977911 376772.0 114.597 0.629043 8 0.000183105 291.086 1 temp/skin_11_240_UB.mzML753 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00006679657 95 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97791 10776100.0 14.1861 0.391058 4 6.10352e-05 156.077 1 temp/skin_09_360_FH.mzML95 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010107223 1149 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977904 635588.0 179.432 1.12961 9 0.000213623 189.112 1 temp/skin_08_60_FH.mzML1149 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679850 746 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977901 301273.0 115.312 1.25809 8 0.000366211 291.086 1 temp/skin_08_360_FH.mzML746 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00005435779 1630 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977899 171231.0 257.457 2.91539 8 0.000854492 293.098 1 temp/bld_plt1_01_0_1.mzML1630 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1179 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977897 350146.0 182.521 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_07_30_1.mzML1179 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1149 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977889 390663.0 179.42 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_11_30_1.mzML1149 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1764 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977882 220376.0 274.221 0.746558 10 0.000213623 286.144 1 temp/skin_02_0_FH.mzML1764 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679657 89 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977882 197061.0 13.4468 0.293293 4 4.57764e-05 156.077 1 temp/bld_plt2_08_0_1.mzML89 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135625 585 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977836 174231.0 91.3771 0.733883 7 0.000213623 291.086 1 temp/skin_05_60_OF.mzML585 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435779 1331 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977821 305818.0 211.003 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_10_0_1.mzML1331 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005732453 132 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97782 255735.0 19.2068 0.341482 2 9.15527e-05 268.104 1 temp/skin_08_60_UB.mzML132 1 Massbank:EQ330401 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732453 CCMSLIB00005435779 1530 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977815 227407.0 241.27 2.91539 8 0.000854492 293.098 1 temp/bld_plt1_10_1440_1.mzML1530 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 621 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977814 222840.0 99.8426 0.943564 9 0.000274658 291.086 1 temp/skin_01_1440_FH.mzML621 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00003137213 137 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977814 2074550.0 20.4586 1.08943 8 0.000198364 182.081 1 temp/skin_03_60_OF.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00006679850 667 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977796 371269.0 106.201 0.943564 9 0.000274658 291.086 1 temp/skin_08_120_UB.mzML667 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003135796 906 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977787 1611370.0 141.361 0.337793 7 9.15527e-05 271.032 1 temp/skin_02_240_OF.mzML906 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135625 684 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977777 285247.0 109.221 0.943564 8 0.000274658 291.086 1 temp/skin_01_720_OF.mzML684 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435779 705 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977775 206137.0 108.086 3.85248 9 0.00112915 293.098 1 temp/bld_plt2_02_1440_1.mzML705 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 987 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977767 209825.0 151.381 4.26896 9 0.00125122 293.098 1 temp/bld_plt2_11_360_1.mzML987 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000221719 205 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977765 72637.6 31.2014 0.586587 3 9.15527e-05 156.077 1 temp/bld_plt1_trep_09_120_T2.mzML205 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00005435779 878 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977754 195745.0 134.983 4.47721 9 0.00131226 293.098 1 temp/bld_plt2_08_360_1.mzML878 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 94 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977745 2052640.0 14.1729 0.87988 4 0.000137329 156.077 1 temp/skin_11_0_UB.mzML94 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135796 927 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977725 1428820.0 141.721 0.675586 7 0.000183105 271.032 1 temp/skin_05_120_OF.mzML927 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 900 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977701 1300730.0 141.847 1.23857 7 0.000335693 271.032 1 temp/skin_07_480_FH.mzML900 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679657 206 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9777 100052.0 31.4378 0.195529 4 3.05176e-05 156.077 1 temp/bld_plt1_09_600_1.mzML206 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679971 569 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977681 211808.0 87.8839 0.419362 9 0.00012207 291.086 1 temp/skin_04_360_OF.mzML569 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1065 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977679 365094.0 165.571 4.37309 9 0.00128174 293.098 1 temp/bld_plt1_07_600_1.mzML1065 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 139 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977675 341721.0 20.9733 0.684352 4 0.000106812 156.077 1 temp/skin_03_0_FH.mzML139 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003137213 138 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977674 1474880.0 20.4358 1.84365 8 0.000335693 182.081 1 temp/skin_07_120_FH.mzML138 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00010103106 106 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977655 544865.0 16.178 3.72986 2 0.000686646 184.095 1 temp/bld_plt1_05_600_1.mzML106 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006679971 701 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977655 260335.0 110.061 0.838723 8 0.000244141 291.086 1 temp/skin_10_240_FH.mzML701 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135796 905 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977646 1399500.0 140.867 1.01338 6 0.000274658 271.032 1 temp/skin_07_90_UB.mzML905 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 935 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977635 3756840.0 145.878 1.68897 6 0.000457764 271.032 1 temp/skin_09_600_OF.mzML935 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1287 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977631 337668.0 200.122 3.9566 8 0.00115967 293.098 1 temp/bld_plt1_05_240_1.mzML1287 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010145054 119 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977624 469087.0 18.0542 0.179418 7 3.05176e-05 170.092 1 temp/bld_plt1_11_480_1.mzML119 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00005883618 160 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977619 84284.2 23.9883 2.18929 9 0.000457764 209.092 1 temp/bld_plt2_02_360_1.mzML160 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00005435779 687 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977606 201426.0 105.847 4.26896 8 0.00125122 293.098 1 temp/bld_plt2_04_720_1.mzML687 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005730098 1314 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977601 287132.0 205.314 1.07217 3 0.000274658 256.17 1 temp/bld_plt1_04_60_1.mzML1314 1 Massbank:EQ335202 Diphenhydramine|2-benzhydryloxy-N,N-dimethylethanamine ESI Hybrid FT Isolated Massbank Massbank M+H 256.17 0.0 1.0 147-24-0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 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 3.0 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:CCMSLIB00005730098 CCMSLIB00005767848 1774 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9776 187749.0 275.789 0.853209 10 0.000244141 286.144 1 temp/bld_plt2_trep_10_120_T3.mzML1774 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00010125870 2633 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977595 83685.4 416.925 2.0553 7 0.000549316 267.269 1 temp/bld_plt2_02_120_1.mzML2633 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010103106 98 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977586 276697.0 14.5102 3.64698 2 0.000671387 184.095 1 temp/bld_plt1_10_0_1.mzML98 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003135796 908 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977559 995128.0 141.145 0.450391 6 0.00012207 271.032 1 temp/skin_09_120_FH.mzML908 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135625 689 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977556 225502.0 104.656 0.629043 7 0.000183105 291.086 1 temp/skin_04_90_UB.mzML689 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006356283 1712 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977527 373910.0 261.835 82.827 2 0.0146637 177.055 1 temp/skin_05_1440_FH.mzML1712 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006679518 280 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977509 152753.0 43.2758 1.48796 7 0.000305176 205.097 1 temp/bld_plt1_trep_07_120_T3.mzML280 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 991 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977496 324995.0 152.821 4.99781 10 0.00146484 293.098 1 temp/bld_plt1_07_240_1.mzML991 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 802 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977477 287038.0 123.521 4.37309 9 0.00128174 293.098 1 temp/bld_plt2_08_480_1.mzML802 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 906 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977457 1381770.0 142.153 1.46377 6 0.000396729 271.032 1 temp/skin_02_600_FH.mzML906 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1076 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977457 353471.0 166.706 4.37309 9 0.00128174 293.098 1 temp/bld_plt1_11_480_1.mzML1076 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 914 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977456 476247.0 141.279 3.436 9 0.00100708 293.098 1 temp/bld_plt1_04_600_1.mzML914 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 924 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977445 1496240.0 142.271 0.900782 7 0.000244141 271.032 1 temp/skin_04_0_UB.mzML924 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679420 1534 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977423 1636370.0 237.71 0.421313 3 7.62939e-05 181.086 1 temp/skin_07_60_UB.mzML1534 1 PROPYLPARABEN ESI Orbitrap isolated MoNA MoNA:MoNA037480 M+H 181.086 0.0 1.0 CCCOC(=O)C1=CC=C(C=C1)O """InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3""" 3.0 positive MONA 181.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O3 QELSKZZBTMNZEB-UHFFFAOYSA-N QELSKZZBTMNZEB Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679420 CCMSLIB00005435779 1251 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97742 357407.0 195.743 4.26896 9 0.00125122 293.098 1 temp/bld_plt1_10_1440_1.mzML1251 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 935 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977409 4569420.0 145.83 1.01338 7 0.000274658 271.032 1 temp/skin_07_240_FH.mzML935 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 591 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977408 259879.0 90.1782 4.26896 10 0.00125122 293.098 1 temp/bld_plt2_04_90_1.mzML591 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 287 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977401 131649.0 43.5855 1.56236 6 0.000320435 205.097 1 temp/bld_plt2_05_90_1.mzML287 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137213 137 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977393 2285550.0 20.4739 0.419011 8 7.62939e-05 182.081 1 temp/skin_02_0_OF.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00005435779 1262 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977389 186065.0 196.523 3.85248 9 0.00112915 293.098 1 temp/bld_plt1_08_240_1.mzML1262 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 702 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977365 317714.0 107.638 0.524202 9 0.000152588 291.086 1 temp/skin_03_600_OF.mzML702 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006679469 626 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977343 86355.0 97.4149 1.77954 2 0.000320435 180.066 1 temp/bld_plt1_09_1440_1.mzML626 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00006678905 134 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977337 388224.0 19.9006 2.33878 6 0.000350952 150.058 1 temp/skin_03_30_FH.mzML134 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00003135796 908 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977331 269670.0 138.756 0.788184 5 0.000213623 271.032 1 temp/bld_plt1_trep_09_120_T1.mzML908 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134732 2350 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97731 293210.0 363.014 1.93092 8 0.000579834 300.29 1 temp/skin_01_360_OF.mzML2350 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 1.0 544310 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) 3.0 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 CCMSLIB00006112909 707 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977304 324158.0 110.695 0.733883 9 0.000213623 291.086 1 temp/skin_05_0_UB.mzML707 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00006366867 561 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9773 342585.0 87.5773 12.2662 8 0.00357056 291.086 1 temp/skin_02_240_OF.mzML561 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366867 CCMSLIB00005755114 844 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977299 348993.0 130.956 1.29763 2 0.000305176 235.18 1 temp/skin_02_360_FH.mzML844 1 Massbank:TUE00461 Lidocaine|Lignocaine ESI qTof Isolated Massbank Massbank M+H 235.18 0.0 1.0 CCN(CC)C/C(=N\c1c(cccc1C)C)/O 1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) 3.0 Positive MASSBANK 235.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H22N2O NNJVILVZKWQKPM-UHFFFAOYSA-N NNJVILVZKWQKPM Benzenoids Benzene and substituted derivatives Xylenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755114 CCMSLIB00003140174 1751 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977277 295385.0 276.952 3.09289 9 0.00088501 286.144 1 temp/bld_plt1_08_240_1.mzML1751 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00006679518 292 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977277 207293.0 44.8254 2.00874 7 0.000411987 205.097 1 temp/bld_plt1_11_0_1.mzML292 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003139023 295 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977273 156231.0 44.9971 1.85995 7 0.00038147 205.097 1 temp/skin_05_1440_FH.mzML295 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00005435779 1180 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977271 272387.0 183.202 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_10_120_1.mzML1180 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 293 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977255 93538.1 45.1882 1.63675 7 0.000335693 205.097 1 temp/skin_08_240_FH.mzML293 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003135796 900 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977255 1651550.0 142.216 0.112598 7 3.05176e-05 271.032 1 temp/skin_07_90_FH.mzML900 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1159 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977254 408960.0 179.915 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_01_360_1.mzML1159 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 918 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97725 1461670.0 141.868 0.337793 7 9.15527e-05 271.032 1 temp/skin_09_0_OF.mzML918 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000221713 96 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977238 146753.0 14.5106 4.79233 7 0.000839233 175.119 1 temp/bld_plt2_blk_02.mzML96 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00010103106 101 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977235 551698.0 15.2602 3.39832 2 0.00062561 184.095 1 temp/bld_plt1_04_60_1.mzML101 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003135625 692 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977226 167786.0 104.986 1.67745 7 0.000488281 291.086 1 temp/skin_09_360_FH.mzML692 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006679657 101 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97719 349315.0 15.0394 0.684352 4 0.000106812 156.077 1 temp/derm_000092452.mzML101 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006683813 146 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977171 107223.0 21.6923 2.84721 6 0.000427246 150.058 1 temp/bld_plt1_10_1440_1.mzML146 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA032716 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006683813 CCMSLIB00005435779 799 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97716 323864.0 121.674 4.37309 8 0.00128174 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML799 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 136 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977135 151606.0 19.9164 0.195529 4 3.05176e-05 156.077 1 temp/skin_08_240_FH.mzML136 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010107223 1182 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977123 1037680.0 179.63 0.161373 9 3.05176e-05 189.112 1 temp/skin_03_600_OF.mzML1182 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000209699 884 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977122 213975.0 138.46 2.33573 2 0.000549316 235.181 1 temp/skin_02_60_FH.mzML884 1 Massbank:EA257209 Lidocaine|2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 235.18 0.0 1.0 137-58-6 CCN(CC)CC(=O)NC1=C(C)C=CC=C1C 1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) 3.0 Positive MASSBANK 235.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H22N2O NNJVILVZKWQKPM-UHFFFAOYSA-N NNJVILVZKWQKPM Benzenoids Benzene and substituted derivatives Xylenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000209699 CCMSLIB00005464314 131 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977118 357778.0 19.2218 0.227655 3 6.10352e-05 268.104 1 temp/skin_11_720_FH.mzML131 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00003135816 157 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977083 524006.0 22.8551 0.569137 5 0.000152588 268.104 1 temp/skin_03_360_OF.mzML157 1 Spectral Match to Adenosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.104 267.097 1.0 58617 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive GNPS-NIST14-MATCHES 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135816 CCMSLIB00003135796 914 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977081 2944700.0 144.849 0.562988 6 0.000152588 271.032 1 temp/skin_10_30_OF.mzML914 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 902 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977064 1169540.0 142.764 0.788184 6 0.000213623 271.032 1 temp/skin_09_60_UB.mzML902 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003139989 717 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.977043 375265.0 111.578 0.419362 9 0.00012207 291.086 1 temp/skin_05_0_OF.mzML717 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00003135796 787 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976996 1726460.0 119.893 0.0 7 0.0 271.032 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML787 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679657 193 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976969 60873.2 29.8 0.0977645 4 1.52588e-05 156.077 1 temp/bld_plt2_08_1440_1.mzML193 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135796 923 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976959 2170260.0 143.623 0.900782 7 0.000244141 271.032 1 temp/skin_10_600_UB.mzML923 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003136099 162 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976958 89286.9 24.0298 1.60548 8 0.000335693 209.092 1 temp/bld_plt2_05_0_1.mzML162 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00006678909 99 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976957 7384640.0 14.6957 1.04561 8 0.000183105 175.119 1 temp/skin_01_90_FH.mzML99 1 ARGININE ESI Orbitrap isolated MoNA MoNA:MoNA037126 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006678909 CCMSLIB00000205165 308 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976918 230745.0 47.1204 0.967173 7 0.000198364 205.097 1 temp/skin_04_240_FH.mzML308 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006112904 647 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976917 242125.0 102.116 2.51616 8 0.000732422 291.086 1 temp/skin_02_60_UB.mzML647 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.087 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.087 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112904 CCMSLIB00005435779 789 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976901 177354.0 121.051 4.37309 8 0.00128174 293.098 1 temp/bld_plt2_04_720_1.mzML789 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134625 589 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976898 283868.0 92.6399 0.838723 8 0.000244141 291.086 1 temp/skin_01_480_FH.mzML589 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00005435779 790 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976888 198416.0 120.969 3.9566 9 0.00115967 293.098 1 temp/bld_plt2_08_09_1.mzML790 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 595 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976886 391340.0 91.2924 4.06072 9 0.00119019 293.098 1 temp/bld_plt2_10_720_1.mzML595 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1150 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976879 478677.0 179.63 0.887552 9 0.000167847 189.112 1 temp/skin_01_30_UB.mzML1150 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005732078 127 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976874 272776.0 18.6068 0.569137 4 0.000152588 268.104 1 temp/skin_04_600_OF.mzML127 1 Massbank:EQ330402 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732078 CCMSLIB00006679654 105 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976869 150556.0 16.0347 3.765 4 0.000610352 162.113 1 temp/bld_plt2_blk_01.mzML105 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00006679971 657 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976835 179169.0 102.274 0.524202 7 0.000152588 291.086 1 temp/skin_04_360_FH.mzML657 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006115149 649 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976821 285180.0 99.4526 1.0484 8 0.000305176 291.086 1 temp/skin_03_90_FH.mzML649 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00003135796 915 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97682 1463010.0 141.374 1.12598 6 0.000305176 271.032 1 temp/skin_07_0_UB.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013655151 122 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.976816 366598.0 18.1323 1.55773 10 0.000366211 235.092 1 temp/bld_plt1_10_0_1.mzML122 1 CCMSLIB00010122949 176 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976799 312316.0 26.2512 1.48044 8 0.000305176 206.139 1 temp/skin_04_360_FH.mzML176 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00006112909 719 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976785 466361.0 114.251 0.629043 8 0.000183105 291.086 1 temp/skin_01_90_OF.mzML719 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00010103106 106 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976771 340707.0 16.0487 4.06141 2 0.000747681 184.095 1 temp/bld_plt2_08_60_1.mzML106 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00000221713 95 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976752 4006800.0 14.2258 4.79233 7 0.000839233 175.119 1 temp/skin_02_0_UB.mzML95 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00003135796 920 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9767 1494520.0 142.979 1.35117 7 0.000366211 271.032 1 temp/skin_07_240_OF.mzML920 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1442 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976677 281196.0 226.067 3.74836 9 0.00109863 293.098 1 temp/bld_plt1_08_600_1.mzML1442 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1170 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976673 997787.0 180.253 0.645492 9 0.00012207 189.112 1 temp/skin_04_90_FH.mzML1170 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 905 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976668 1252170.0 142.281 1.80156 6 0.000488281 271.032 1 temp/skin_05_60_UB.mzML905 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010150578 156 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976667 223034.0 22.7831 0.4197 5 9.15527e-05 218.139 1 temp/bld_plt1_03_360_1.mzML156 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003135796 897 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976666 1281160.0 141.22 2.02676 6 0.000549316 271.031 1 temp/skin_01_360_OF.mzML897 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 928 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976646 3713080.0 145.17 1.23857 6 0.000335693 271.032 1 temp/skin_10_60_OF.mzML928 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006112909 700 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976646 347308.0 107.791 0.838723 9 0.000244141 291.086 1 temp/skin_02_1440_UB.mzML700 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00006679657 143 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976643 314390.0 21.1112 0.684352 4 0.000106812 156.077 1 temp/skin_02_120_FH.mzML143 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003134732 2330 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976632 131156.0 363.602 2.84557 8 0.000854492 300.29 1 temp/skin_09_360_UB.mzML2330 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 1.0 544310 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) 3.0 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 CCMSLIB00005885081 108 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976615 7197550.0 15.8204 0.693176 8 0.00012207 176.103 1 temp/skin_10_120_FH.mzML108 1 Citruline - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 176.103 0.0 1.0 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O InChI=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)/t4-/m0/s1 1.0 Positive GNPS-LIBRARY 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00005885081 CCMSLIB00003135796 915 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976588 1516220.0 143.152 1.46377 7 0.000396729 271.032 1 temp/skin_07_0_OF.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000205165 294 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976586 225025.0 45.0319 0.892775 7 0.000183105 205.097 1 temp/skin_11_60_UB.mzML294 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005767848 1773 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976577 246574.0 273.306 0.106651 10 3.05176e-05 286.144 1 temp/skin_02_720_FH.mzML1773 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006681325 131 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97656 565504.0 19.1703 0.0852185 9 1.52588e-05 179.055 1 temp/skin_09_60_OF.mzML131 1 """GLUCONO-1,5-LACTONE""" ESI qTof isolated MoNA MoNA:MoNA032318 M+H 179.055 0.0 1.0 C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O """InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1""" 3.0 positive MONA 179.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H10O6 PHOQVHQSTUBQQK-SQOUGZDYSA-N PHOQVHQSTUBQQK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681325 CCMSLIB00003138424 2072 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976532 831384.0 314.28 29.7864 4 0.00906372 304.3 1 temp/skin_11_1440_UB.mzML2072 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135796 906 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976524 1264900.0 142.542 1.23857 7 0.000335693 271.032 1 temp/skin_09_60_OF.mzML906 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 896 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976508 1209330.0 141.959 1.46377 6 0.000396729 271.032 1 temp/skin_04_0_OF.mzML896 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000205165 282 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976505 123615.0 43.4034 1.71115 7 0.000350952 205.097 1 temp/bld_plt1_09_600_1.mzML282 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 1092 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976501 173868.0 169.515 4.37309 8 0.00128174 293.098 1 temp/bld_plt2_08_480_1.mzML1092 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 703 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9765 200408.0 106.878 4.47721 9 0.00131226 293.098 1 temp/bld_plt2_11_240_1.mzML703 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 905 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976495 1537290.0 142.501 0.450391 7 0.00012207 271.032 1 temp/skin_01_1440_UB.mzML905 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000222069 903 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976474 467216.0 142.112 2.621 8 0.000762939 291.086 1 temp/skin_01_30_UB.mzML903 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00010108563 615 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976465 350829.0 94.4977 1.18636 3 0.000213623 180.066 1 temp/bld_plt2_09_30_1.mzML615 1 Hippuric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 180.066 0.0 1.0 O=C(O)CN=C(O)c1ccccc1 """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 Positive BERKELEY-LAB 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108563 CCMSLIB00005435779 1565 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976465 194530.0 245.709 2.70715 9 0.000793457 293.098 1 temp/bld_plt1_05_240_1.mzML1565 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 914 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97646 1419970.0 141.734 0.788184 6 0.000213623 271.032 1 temp/skin_02_720_FH.mzML914 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1157 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976457 1143780.0 179.708 0.726179 9 0.000137329 189.112 1 temp/skin_07_480_UB.mzML1157 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003138556 2333 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976433 156036.0 364.02 1.82929 8 0.000549316 300.29 1 temp/skin_09_1440_FH.mzML2333 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00000205165 343 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97643 184251.0 52.0804 0.892775 7 0.000183105 205.097 1 temp/skin_07_480_UB.mzML343 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003138424 2029 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97642 586276.0 311.636 29.3852 3 0.00894165 304.3 1 temp/skin_09_0_OF.mzML2029 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135816 151 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976411 301739.0 22.5011 0.45531 3 0.00012207 268.104 1 temp/skin_05_240_FH.mzML151 1 Spectral Match to Adenosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.104 267.097 1.0 58617 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive GNPS-NIST14-MATCHES 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135816 CCMSLIB00010107223 1136 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976401 357112.0 179.793 0.564806 9 0.000106812 189.112 1 temp/skin_01_1440_FH.mzML1136 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010103106 102 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976397 562998.0 14.937 3.81275 2 0.000701904 184.095 1 temp/bld_plt1_11_600_1.mzML102 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003134732 2349 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976397 71363.6 364.892 2.54068 7 0.000762939 300.29 1 temp/skin_02_480_UB.mzML2349 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 1.0 544310 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) 3.0 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 CCMSLIB00010107223 1177 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976377 1456710.0 180.391 0.564806 9 0.000106812 189.112 1 temp/skin_03_120_UB.mzML1177 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1159 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976375 442954.0 180.271 1.04892 9 0.000198364 189.112 1 temp/skin_05_480_OF.mzML1159 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135625 674 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976371 197211.0 105.801 0.0 7 0.0 291.086 1 temp/skin_04_240_OF.mzML674 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435779 1372 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976371 327837.0 216.351 3.85248 9 0.00112915 293.098 1 temp/bld_plt1_07_1440_1.mzML1372 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1542 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976365 169425.0 241.358 3.22775 8 0.000946045 293.098 1 temp/bld_plt1_03_480_1.mzML1542 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 915 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976361 1598820.0 143.209 0.900782 7 0.000244141 271.032 1 temp/skin_01_480_FH.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 901 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976316 826087.0 140.157 0.675586 6 0.000183105 271.032 1 temp/skin_04_720_OF.mzML901 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679518 272 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976302 79820.1 42.1269 0.520785 6 0.000106812 205.097 1 temp/skin_09_1440_FH.mzML272 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135796 977 ccms_peak/raw_data/skin_blank_26.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976301 1380340.0 144.683 0.450391 6 0.00012207 271.032 1 temp/skin_blank_26.mzML977 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000205165 297 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9763 191541.0 44.9526 0.446387 7 9.15527e-05 205.097 1 temp/skin_11_30_UB.mzML297 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010108563 628 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976294 289860.0 97.1615 1.86428 3 0.000335693 180.066 1 temp/bld_plt1_09_60_1.mzML628 1 Hippuric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 180.066 0.0 1.0 O=C(O)CN=C(O)c1ccccc1 """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 Positive BERKELEY-LAB 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108563 CCMSLIB00003135796 925 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976291 2422790.0 143.703 0.788184 6 0.000213623 271.032 1 temp/skin_04_30_FH.mzML925 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1170 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976291 900321.0 180.244 0.806865 9 0.000152588 189.112 1 temp/skin_10_480_OF.mzML1170 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1154 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97628 694843.0 179.469 0.968238 9 0.000183105 189.112 1 temp/skin_08_240_FH.mzML1154 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 901 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976261 1302400.0 141.406 1.80156 7 0.000488281 271.032 1 temp/skin_10_720_FH.mzML901 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679971 590 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976244 124591.0 90.9948 1.46777 7 0.000427246 291.086 1 temp/skin_10_720_UB.mzML590 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006356283 1669 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976235 329238.0 262.704 83.7751 2 0.0148315 177.055 1 temp/bld_plt1_10_60_1.mzML1669 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003135796 896 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976229 1454000.0 141.648 1.57637 7 0.000427246 271.032 1 temp/skin_07_60_FH.mzML896 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013655151 136 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.976225 216071.0 19.7858 1.75245 10 0.000411987 235.092 1 temp/bld_plt1_03_360_1.mzML136 1 CCMSLIB00005464298 140 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976221 336174.0 20.5431 1.85753 6 0.000289917 156.077 1 temp/skin_09_0_FH.mzML140 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00005435779 1434 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976215 317086.0 226.719 3.64424 9 0.00106812 293.098 1 temp/bld_plt1_04_240_1.mzML1434 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134625 692 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976205 121830.0 109.167 0.733883 7 0.000213623 291.086 1 temp/skin_03_0_OF.mzML692 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00005435779 483 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976204 323180.0 74.2018 4.06072 9 0.00119019 293.098 1 temp/bld_plt2_10_240_1.mzML483 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 919 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976192 2398730.0 145.351 0.900782 6 0.000244141 271.032 1 temp/skin_01_600_UB.mzML919 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 901 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976157 1202040.0 140.899 1.68897 6 0.000457764 271.032 1 temp/skin_09_240_OF.mzML901 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1343 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976143 326140.0 210.707 3.74836 8 0.00109863 293.098 1 temp/bld_plt1_10_1440_1.mzML1343 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 101 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976126 905695.0 14.9596 0.586587 4 9.15527e-05 156.077 1 temp/derm_000092432.mzML101 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006115149 581 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976118 202632.0 89.4115 0.419362 7 0.00012207 291.086 1 temp/skin_03_120_OF.mzML581 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00003135796 917 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976113 1726780.0 143.045 0.788184 7 0.000213623 271.032 1 temp/skin_08_90_OF.mzML917 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679518 280 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976111 81038.2 43.0999 2.00874 6 0.000411987 205.097 1 temp/bld_plt2_03_120_1.mzML280 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135796 956 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976109 4765410.0 145.855 1.46377 7 0.000396729 271.032 1 temp/skin_03_600_UB.mzML956 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013655151 128 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.976102 349496.0 18.8924 2.59622 10 0.000610352 235.093 1 temp/bld_plt1_05_60_1.mzML128 1 CCMSLIB00003135796 908 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976081 2716780.0 143.673 0.900782 6 0.000244141 271.032 1 temp/skin_02_0_UB.mzML908 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013655151 121 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.976081 426220.0 18.1206 2.07698 12 0.000488281 235.092 1 temp/bld_plt2_05_360_1.mzML121 1 CCMSLIB00003135796 913 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976062 1306470.0 142.701 0.0 7 0.0 271.032 1 temp/skin_08_240_FH.mzML913 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010103106 101 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976045 552996.0 15.1523 3.23255 2 0.000595093 184.095 1 temp/bld_plt2_01_480_1.mzML101 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003135796 913 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976044 1245590.0 141.415 0.450391 6 0.00012207 271.032 1 temp/bld_plt1_11_120_1.mzML913 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 914 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976034 1273340.0 141.981 1.91416 6 0.000518799 271.031 1 temp/skin_01_60_FH.mzML914 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1156 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976028 461804.0 180.631 4.47721 9 0.00131226 293.098 1 temp/bld_plt1_08_30_1.mzML1156 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1173 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97601 297647.0 181.931 4.47721 9 0.00131226 293.098 1 temp/bld_plt1_11_480_1.mzML1173 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 683 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.976006 233498.0 105.647 4.68545 9 0.00137329 293.098 1 temp/bld_plt2_07_240_1.mzML683 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010103106 98 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975969 584374.0 14.5562 3.81275 2 0.000701904 184.095 1 temp/bld_plt1_03_360_1.mzML98 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00000205165 296 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975969 128880.0 45.3823 1.41356 7 0.000289917 205.097 1 temp/skin_04_480_FH.mzML296 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003135796 942 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975946 1435470.0 143.771 1.68897 6 0.000457764 271.032 1 temp/skin_09_0_FH.mzML942 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 908 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975898 1181660.0 142.309 1.68897 5 0.000457764 271.032 1 temp/skin_02_600_OF.mzML908 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1185 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975895 1231340.0 179.595 0.726179 9 0.000137329 189.112 1 temp/skin_11_480_OF.mzML1185 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679266 1308 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975887 260623.0 204.409 0.0 3 0.0 256.17 1 temp/bld_plt2_03_720_1.mzML1308 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00010125870 2623 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975882 138681.0 418.169 0.570917 7 0.000152588 267.268 1 temp/bld_plt1_01_0_1.mzML2623 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010103106 100 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975856 582959.0 15.0425 3.81275 2 0.000701904 184.095 1 temp/bld_plt2_11_360_1.mzML100 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003135796 904 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975836 379329.0 139.128 0.337793 5 9.15527e-05 271.032 1 temp/bld_plt1_02_0_1.mzML904 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679971 586 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975833 240275.0 89.9794 1.15324 8 0.000335693 291.086 1 temp/skin_05_360_OF.mzML586 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135796 917 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975831 419835.0 140.002 0.0 6 0.0 271.032 1 temp/bld_plt1_02_90_1.mzML917 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1428 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97582 279030.0 226.282 3.74836 10 0.00109863 293.098 1 temp/bld_plt1_09_60_1.mzML1428 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 315 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975817 187755.0 49.0135 0.967173 7 0.000198364 205.097 1 temp/skin_01_600_UB.mzML315 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003135796 907 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975801 1739810.0 143.147 0.900782 7 0.000244141 271.032 1 temp/skin_01_90_OF.mzML907 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1531 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975795 238722.0 240.674 3.12363 9 0.000915527 293.098 1 temp/bld_plt1_10_60_1.mzML1531 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136099 159 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975792 54835.8 23.4396 2.40822 8 0.00050354 209.092 1 temp/bld_plt1_11_600_1.mzML159 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00003135796 918 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975789 1335940.0 142.386 1.46377 6 0.000396729 271.032 1 temp/skin_04_240_UB.mzML918 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 911 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975787 1704030.0 141.985 0.337793 7 9.15527e-05 271.032 1 temp/skin_02_90_OF.mzML911 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679657 101 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975784 9241450.0 14.7641 1.07541 4 0.000167847 156.077 1 temp/skin_07_720_FH.mzML101 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679518 305 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975777 113600.0 47.1426 1.41356 7 0.000289917 205.097 1 temp/skin_08_60_OF.mzML305 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135796 907 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975757 1436440.0 141.625 1.35117 6 0.000366211 271.032 1 temp/skin_01_120_OF.mzML907 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 493 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975753 299119.0 76.0344 4.16484 8 0.0012207 293.098 1 temp/bld_plt2_04_120_1.mzML493 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 96 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975752 3841120.0 14.3776 0.684352 4 0.000106812 156.077 1 temp/skin_11_90_UB.mzML96 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135796 899 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975749 1187190.0 141.225 0.675586 6 0.000183105 271.032 1 temp/skin_08_60_FH.mzML899 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006112909 708 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975739 326489.0 112.992 0.943564 9 0.000274658 291.086 1 temp/skin_09_1440_UB.mzML708 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00010103106 101 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975734 410161.0 15.2952 3.64698 2 0.000671387 184.095 1 temp/bld_plt2_trep_09_120_T3.mzML101 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003135796 914 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975724 2299860.0 143.62 0.788184 6 0.000213623 271.032 1 temp/skin_07_1440_OF.mzML914 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006681997 138 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97572 246880.0 21.4867 0.373765 4 7.62939e-05 204.123 1 temp/bld_plt1_01_0_1.mzML138 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032788 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681997 CCMSLIB00010107223 1179 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975719 759436.0 180.096 0.806865 9 0.000152588 189.112 1 temp/skin_05_120_OF.mzML1179 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010135391 189 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975717 5944460.0 27.8678 0.444132 8 9.15527e-05 206.139 1 temp/skin_04_60_FH.mzML189 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00003135796 902 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975712 1658110.0 140.658 0.450391 7 0.00012207 271.032 1 temp/skin_08_30_OF.mzML902 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1447 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975704 248589.0 226.319 3.54012 9 0.0010376 293.098 1 temp/bld_plt1_07_600_1.mzML1447 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006115149 690 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975697 240773.0 108.245 0.209681 7 6.10352e-05 291.086 1 temp/skin_02_90_UB.mzML690 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00005435779 1437 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97569 279424.0 225.692 3.64424 9 0.00106812 293.098 1 temp/bld_plt1_10_60_1.mzML1437 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1331 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975685 349408.0 204.763 0.23826 3 6.10352e-05 256.17 1 temp/bld_plt2_trep_10_120_T1.mzML1331 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00013655151 217 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.975684 227759.0 33.9768 2.53132 10 0.000595093 235.093 1 temp/bld_plt2_03_30_1.mzML217 1 CCMSLIB00005435779 1155 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975682 481198.0 180.254 3.9566 10 0.00115967 293.098 1 temp/bld_plt1_10_1440_1.mzML1155 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2338 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975681 134669.0 363.161 3.15045 8 0.000946045 300.29 1 temp/skin_09_60_FH.mzML2338 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 1.0 544310 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) 3.0 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 CCMSLIB00006356283 1714 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975674 447593.0 261.694 83.0856 2 0.0147095 177.055 1 temp/skin_04_480_FH.mzML1714 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00000222069 642 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975672 254839.0 101.774 2.20164 9 0.000640869 291.086 1 temp/skin_02_120_FH.mzML642 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00005435779 1262 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97567 254938.0 196.867 4.26896 8 0.00125122 293.098 1 temp/bld_plt1_09_1440_1.mzML1262 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006112902 743 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975665 377059.0 118.343 0.943564 8 0.000274658 291.086 1 temp/skin_07_60_OF.mzML743 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112902 CCMSLIB00005435779 789 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975661 183383.0 120.967 4.47721 9 0.00131226 293.098 1 temp/bld_plt2_05_30_1.mzML789 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 910 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975655 1245040.0 142.913 1.12598 7 0.000305176 271.032 1 temp/skin_03_0_OF.mzML910 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 988 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975648 501884.0 155.16 4.26896 8 0.00125122 293.098 1 temp/bld_plt1_07_1440_1.mzML988 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 707 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975638 404944.0 112.049 0.838723 9 0.000244141 291.086 1 temp/skin_10_60_OF.mzML707 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00003137232 107 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975635 261174.0 15.8885 7.29083 6 0.00132751 182.081 1 temp/derm_000092447.mzML107 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00003134625 553 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975619 179191.0 87.4686 0.10484 8 3.05176e-05 291.086 1 temp/skin_02_360_UB.mzML553 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00006679266 1334 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975616 217691.0 205.081 1.54869 3 0.000396729 256.17 1 temp/skin_01_120_OF.mzML1334 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003135796 922 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975616 1186510.0 142.742 1.35117 6 0.000366211 271.032 1 temp/skin_04_360_FH.mzML922 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679266 1313 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975612 217706.0 204.932 0.595651 3 0.000152588 256.17 1 temp/bld_plt1_03_360_1.mzML1313 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003135796 931 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975611 1378990.0 143.545 1.01338 6 0.000274658 271.032 1 temp/skin_09_720_FH.mzML931 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000221719 203 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975606 67390.2 31.4791 0.0977645 3 1.52588e-05 156.077 1 temp/bld_plt2_07_480_1.mzML203 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00003136000 102 ccms_peak/raw_data/skin_blank_25.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975598 211024.0 15.4481 0.346588 6 6.10352e-05 176.103 1 temp/skin_blank_25.mzML102 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00010107223 1149 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975581 515582.0 179.948 0.484119 9 9.15527e-05 189.112 1 temp/skin_01_0_OF.mzML1149 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 596 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97557 233976.0 91.2587 4.26896 8 0.00125122 293.098 1 temp/bld_plt2_04_120_1.mzML596 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 916 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975553 2186290.0 145.04 1.01338 7 0.000274658 271.032 1 temp/skin_07_1440_UB.mzML916 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679266 1341 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975546 232818.0 204.733 0.595651 3 0.000152588 256.17 1 temp/bld_plt2_09_720_1.mzML1341 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 1528 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97552 274959.0 241.944 3.33187 9 0.000976562 293.098 1 temp/bld_plt1_04_240_1.mzML1528 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 594 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975506 220545.0 90.7341 0.419362 7 0.00012207 291.086 1 temp/skin_05_90_UB.mzML594 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435513 1491 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975506 1126360.0 232.342 0.458108 22 0.000213623 466.316 1 temp/bld_plt2_01_480_1.mzML1491 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00003135796 915 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975496 984165.0 141.4 0.788184 6 0.000213623 271.032 1 temp/skin_09_60_FH.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134732 2331 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975484 79956.8 363.711 1.21953 8 0.000366211 300.289 1 temp/skin_02_90_UB.mzML2331 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 1.0 544310 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) 3.0 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 CCMSLIB00003135796 905 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975483 1349810.0 141.719 1.23857 7 0.000335693 271.032 1 temp/skin_08_360_UB.mzML905 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003140174 1730 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975465 179176.0 276.621 3.09289 9 0.00088501 286.144 1 temp/bld_plt2_03_30_1.mzML1730 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00000221713 100 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97545 461526.0 14.8874 5.05373 7 0.00088501 175.119 1 temp/derm_000092452.mzML100 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00003135796 912 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975445 1440520.0 142.495 1.23857 6 0.000335693 271.032 1 temp/skin_02_90_UB.mzML912 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679186 158 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975439 279958.0 23.5472 1.46997 4 0.000244141 166.086 1 temp/skin_01_1440_OF.mzML158 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00003135796 895 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975423 1146130.0 140.38 1.46377 6 0.000396729 271.032 1 temp/skin_08_240_UB.mzML895 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 919 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975421 1260940.0 142.35 1.01338 6 0.000274658 271.032 1 temp/skin_04_1440_UB.mzML919 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1573 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97541 163451.0 247.638 2.91539 8 0.000854492 293.098 1 temp/bld_plt1_03_360_1.mzML1573 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 654 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975409 227004.0 102.814 1.46777 9 0.000427246 291.086 1 temp/skin_02_240_OF.mzML654 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00006356283 1709 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975408 404484.0 262.205 82.9994 2 0.0146942 177.055 1 temp/skin_04_60_FH.mzML1709 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006366867 594 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975399 300440.0 93.9466 13.0 8 0.00378418 291.086 1 temp/skin_01_720_OF.mzML594 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366867 CCMSLIB00003135796 905 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975392 1553370.0 141.72 0.225195 6 6.10352e-05 271.032 1 temp/skin_09_360_UB.mzML905 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679657 96 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975391 4619460.0 14.2731 0.195529 4 3.05176e-05 156.077 1 temp/skin_09_600_FH.mzML96 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010145054 158 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97538 123713.0 23.2505 0.986797 7 0.000167847 170.093 1 temp/bld_plt2_08_0_1.mzML158 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00003135796 925 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975369 2169450.0 143.176 0.675586 7 0.000183105 271.032 1 temp/skin_04_60_UB.mzML925 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679469 614 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97536 204370.0 94.9717 1.61006 3 0.000289917 180.066 1 temp/bld_plt1_10_120_1.mzML614 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003137498 98 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975359 341645.0 14.5121 1.04561 8 0.000183105 175.119 1 temp/derm_000092378.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00005716772 278 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975357 144345.0 42.0092 1.85995 7 0.00038147 205.097 1 temp/skin_09_120_UB.mzML278 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00006679657 99 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975351 7589170.0 14.8185 0.0977645 4 1.52588e-05 156.077 1 temp/skin_08_1440_FH.mzML99 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135796 912 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975348 1550240.0 140.859 0.112598 6 3.05176e-05 271.032 1 temp/bld_plt1_11_30_1.mzML912 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000221713 101 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975338 949168.0 14.8104 4.35667 7 0.000762939 175.119 1 temp/derm_000092376.mzML101 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00005435779 128 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975329 251709.0 18.9151 3.22775 9 0.000946045 293.098 1 temp/skin_07_120_FH.mzML128 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 310 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975301 216683.0 48.5149 0.520785 7 0.000106812 205.097 1 temp/skin_04_480_OF.mzML310 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135796 914 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975301 160029.0 139.79 0.562988 5 0.000152588 271.032 1 temp/bld_plt1_trep_07_120_T2.mzML914 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 907 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975294 2158940.0 143.712 0.900782 6 0.000244141 271.032 1 temp/skin_07_120_FH.mzML907 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003139989 677 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975291 340828.0 105.142 1.46777 9 0.000427246 291.086 1 temp/skin_05_720_UB.mzML677 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00003135796 903 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97529 1215230.0 141.733 0.562988 6 0.000152588 271.032 1 temp/skin_02_120_OF.mzML903 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 782 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975288 355525.0 119.677 4.06072 8 0.00119019 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML782 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 653 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975282 139932.0 99.4117 0.419362 8 0.00012207 291.086 1 temp/skin_11_240_UB.mzML653 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135796 920 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975281 1386550.0 142.0 1.12598 6 0.000305176 271.032 1 temp/skin_07_240_UB.mzML920 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003138424 2061 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975279 544640.0 314.241 29.9869 3 0.00912476 304.3 1 temp/skin_11_720_FH.mzML2061 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135796 915 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975274 1248090.0 142.437 1.35117 6 0.000366211 271.032 1 temp/skin_09_30_OF.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005464298 139 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975272 247768.0 20.628 1.85753 5 0.000289917 156.077 1 temp/skin_11_120_UB.mzML139 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00000222069 607 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975268 244404.0 96.4167 2.72584 8 0.000793457 291.086 1 temp/skin_01_0_OF.mzML607 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00010103106 101 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975228 291076.0 15.0717 3.64698 2 0.000671387 184.095 1 temp/bld_plt2_04_120_1.mzML101 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003135796 893 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975227 1220910.0 141.71 0.900782 6 0.000244141 271.032 1 temp/skin_04_60_OF.mzML893 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003137232 99 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975226 2132270.0 14.8171 6.11759 6 0.00111389 182.081 1 temp/skin_07_30_UB.mzML99 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00003137213 140 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975217 1426490.0 20.4938 2.26266 8 0.000411987 182.081 1 temp/skin_10_120_FH.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00005435779 697 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975213 551986.0 106.964 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_07_240_1.mzML697 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 934 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975176 1211010.0 141.59 1.57637 6 0.000427246 271.032 1 temp/skin_11_600_OF.mzML934 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1535 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975163 214414.0 241.419 3.74836 9 0.00109863 293.098 1 temp/bld_plt1_08_600_1.mzML1535 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 710 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975157 312451.0 110.24 0.629043 9 0.000183105 291.086 1 temp/skin_04_240_UB.mzML710 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003135796 903 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975155 1649690.0 142.145 0.788184 7 0.000213623 271.032 1 temp/skin_02_0_FH.mzML903 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 501 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975151 300371.0 77.527 3.74836 9 0.00109863 293.098 1 temp/bld_plt2_01_480_1.mzML501 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010125870 2619 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975148 126850.0 417.759 1.94112 7 0.000518799 267.269 1 temp/bld_plt1_05_600_1.mzML2619 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00003135796 913 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975144 2541180.0 144.656 1.01338 6 0.000274658 271.032 1 temp/skin_09_1440_UB.mzML913 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 589 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975141 218991.0 90.1822 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_08_1440_1.mzML589 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1337 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975132 376331.0 206.1 1.1913 3 0.000305176 256.17 1 temp/skin_08_720_UB.mzML1337 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00010103106 99 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975126 335613.0 14.5989 3.81275 2 0.000701904 184.095 1 temp/bld_plt1_trep_09_120_T1.mzML99 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003139989 633 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975126 254521.0 97.6528 0.629043 9 0.000183105 291.086 1 temp/skin_05_360_FH.mzML633 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 1170 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975099 278167.0 181.609 4.89369 9 0.00143433 293.098 1 temp/bld_plt1_09_600_1.mzML1170 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 715 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975099 243149.0 108.154 4.47721 8 0.00131226 293.098 1 temp/bld_plt2_01_30_1.mzML715 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134625 599 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975081 264111.0 93.1835 0.419362 8 0.00012207 291.086 1 temp/skin_01_480_OF.mzML599 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00003135796 921 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97506 2014130.0 143.953 0.675586 7 0.000183105 271.032 1 temp/skin_02_480_UB.mzML921 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005767848 1772 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975052 137680.0 274.779 1.06651 10 0.000305176 286.144 1 temp/skin_02_480_UB.mzML1772 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00003135796 897 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975042 1135980.0 141.33 1.01338 6 0.000274658 271.032 1 temp/skin_02_90_FH.mzML897 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 907 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975027 1767840.0 142.853 0.675586 7 0.000183105 271.032 1 temp/skin_01_0_OF.mzML907 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1242 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975023 339386.0 195.801 4.47721 8 0.00131226 293.098 1 temp/bld_plt1_10_0_1.mzML1242 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 381 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.975021 368079.0 58.9412 3.436 9 0.00100708 293.098 1 temp/bld_plt2_trep_10_120_T1.mzML381 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005883618 153 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974993 63886.3 23.0922 2.11632 9 0.000442505 209.092 1 temp/bld_plt1_01_60_1.mzML153 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00003135796 932 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974992 1084450.0 141.649 0.788184 6 0.000213623 271.032 1 temp/skin_11_120_FH.mzML932 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 919 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974983 1409940.0 143.202 1.12598 6 0.000305176 271.032 1 temp/skin_04_0_FH.mzML919 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 905 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974982 1104410.0 141.734 1.68897 6 0.000457764 271.032 1 temp/skin_01_240_OF.mzML905 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003137232 111 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97498 238237.0 16.446 7.70984 6 0.00140381 182.081 1 temp/derm_000092448.mzML111 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00003135796 892 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97498 593312.0 139.453 0.337793 6 9.15527e-05 271.032 1 temp/bld_plt1_07_1440_1.mzML892 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 917 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974973 463493.0 140.604 0.788184 6 0.000213623 271.032 1 temp/bld_plt2_09_0_1.mzML917 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 916 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974963 1160380.0 140.851 0.900782 6 0.000244141 271.032 1 temp/bld_plt2_03_120_1.mzML916 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 903 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974957 1729900.0 142.782 1.46377 7 0.000396729 271.032 1 temp/skin_07_0_FH.mzML903 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679657 198 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974954 87200.6 30.4533 0.0977645 4 1.52588e-05 156.077 1 temp/bld_plt1_trep_09_120_T3.mzML198 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010107223 1151 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974951 623269.0 179.44 0.806865 9 0.000152588 189.112 1 temp/skin_10_120_UB.mzML1151 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679654 121 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974933 273690.0 18.4841 3.012 4 0.000488281 162.112 1 temp/bld_plt1_09_1440_1.mzML121 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00010107223 1173 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974918 1117880.0 179.882 0.968238 9 0.000183105 189.112 1 temp/skin_03_90_OF.mzML1173 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1075 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974908 249594.0 166.417 4.26896 8 0.00125122 293.098 1 temp/bld_plt1_08_240_1.mzML1075 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138424 2014 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974898 372093.0 310.348 29.3852 3 0.00894165 304.3 1 temp/skin_01_360_OF.mzML2014 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135796 909 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974891 888287.0 141.169 0.337793 5 9.15527e-05 271.032 1 temp/bld_plt1_04_60_1.mzML909 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679971 659 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974888 235633.0 104.036 0.314521 7 9.15527e-05 291.086 1 temp/skin_02_600_FH.mzML659 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010136744 911 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974882 459401.0 140.221 1.12598 7 0.000305176 271.032 1 temp/bld_plt1_05_60_1.mzML911 1 sulfamethizole ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 271.032 270.025 1.0 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 """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)""" VACCAVUAMIDAGB-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136744 CCMSLIB00003135625 717 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974875 312168.0 112.906 0.419362 7 0.00012207 291.086 1 temp/skin_10_240_OF.mzML717 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435779 488 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974874 368675.0 75.2692 3.85248 9 0.00112915 293.098 1 temp/bld_plt2_08_09_1.mzML488 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 585 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974867 237918.0 90.8073 3.9566 9 0.00115967 293.098 1 temp/bld_plt2_03_60_1.mzML585 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 926 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974863 2268680.0 143.952 1.01338 6 0.000274658 271.032 1 temp/skin_05_0_UB.mzML926 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1168 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974862 685906.0 180.851 0.564806 9 0.000106812 189.112 1 temp/skin_08_720_FH.mzML1168 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679971 674 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974831 154563.0 104.572 0.629043 8 0.000183105 291.086 1 temp/skin_10_360_FH.mzML674 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135796 925 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974823 876507.0 140.32 0.0 6 0.0 271.032 1 temp/bld_plt2_04_90_1.mzML925 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003136099 163 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974802 69057.5 23.7274 1.38655 8 0.000289917 209.092 1 temp/bld_plt1_trep_09_120_T1.mzML163 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00010107223 1146 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9748 1066010.0 179.898 0.806865 9 0.000152588 189.112 1 temp/skin_10_60_UB.mzML1146 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1442 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974798 288389.0 226.76 2.29066 9 0.000671387 293.098 1 temp/bld_plt1_01_0_1.mzML1442 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1187 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974784 788141.0 180.366 0.0806865 9 1.52588e-05 189.112 1 temp/skin_03_60_OF.mzML1187 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003134732 2350 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974771 264969.0 363.985 2.43906 8 0.000732422 300.29 1 temp/skin_10_1440_FH.mzML2350 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 1.0 544310 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) 3.0 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 CCMSLIB00003135796 901 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974769 1363850.0 142.561 1.46377 7 0.000396729 271.032 1 temp/skin_01_240_UB.mzML901 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 913 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974765 1416070.0 139.793 0.337793 7 9.15527e-05 271.032 1 temp/skin_09_120_UB.mzML913 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 930 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974763 1110790.0 142.594 2.02676 6 0.000549316 271.031 1 temp/skin_09_90_FH.mzML930 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 917 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974762 1257070.0 142.562 1.35117 7 0.000366211 271.032 1 temp/skin_08_720_FH.mzML917 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000205165 297 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974753 161741.0 46.3402 0.892775 7 0.000183105 205.097 1 temp/skin_01_360_UB.mzML297 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003140174 1788 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974744 246754.0 274.939 2.87959 9 0.000823975 286.144 1 temp/skin_04_720_UB.mzML1788 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00010145054 157 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974742 60914.2 23.2907 0.269126 6 4.57764e-05 170.092 1 temp/bld_plt2_03_1440_1.mzML157 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00006679657 99 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974739 9350780.0 14.6625 0.0977645 4 1.52588e-05 156.077 1 temp/skin_03_120_UB.mzML99 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135796 909 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974722 1473510.0 141.698 0.900782 6 0.000244141 271.032 1 temp/skin_02_60_UB.mzML909 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000205165 293 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974721 90663.8 45.8478 0.446387 7 9.15527e-05 205.097 1 temp/skin_08_240_OF.mzML293 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00000221719 213 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974706 64066.1 32.5581 0.293293 3 4.57764e-05 156.077 1 temp/bld_plt2_01_240_1.mzML213 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00003135796 947 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974697 1567860.0 143.989 1.68897 6 0.000457764 271.032 1 temp/skin_03_1440_FH.mzML947 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 976 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974696 284353.0 150.27 4.26896 9 0.00125122 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML976 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 94 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974683 3721730.0 14.2018 0.684352 4 0.000106812 156.077 1 temp/skin_01_120_OF.mzML94 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010145054 155 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974682 91337.8 23.0358 0.448544 6 7.62939e-05 170.092 1 temp/bld_plt1_02_60_1.mzML155 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00000205165 322 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974675 193780.0 49.4777 0.967173 7 0.000198364 205.097 1 temp/skin_10_240_OF.mzML322 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006679266 1316 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974673 330948.0 203.57 0.357391 4 9.15527e-05 256.17 1 temp/bld_plt2_trep_09_120_T1.mzML1316 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679266 1338 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974663 245680.0 204.744 0.23826 3 6.10352e-05 256.17 1 temp/bld_plt1_trep_10_120_T3.mzML1338 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003136025 2000 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974651 585028.0 310.718 4.41265 4 0.00134277 304.3 1 temp/skin_09_60_OF.mzML2000 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00006356283 1669 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974648 239748.0 262.689 83.4303 2 0.0147705 177.055 1 temp/bld_plt1_04_600_1.mzML1669 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005732453 157 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974643 358588.0 22.8693 0.910619 3 0.000244141 268.104 1 temp/skin_05_0_FH.mzML157 1 Massbank:EQ330401 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732453 CCMSLIB00003135796 899 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974636 1283710.0 141.517 1.12598 6 0.000305176 271.032 1 temp/skin_01_360_UB.mzML899 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 902 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974604 1517070.0 142.727 0.900782 7 0.000244141 271.032 1 temp/skin_01_600_FH.mzML902 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1357 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974603 220203.0 212.216 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_09_1440_1.mzML1357 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 888 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9746 309375.0 139.369 1.12598 5 0.000305176 271.032 1 temp/skin_02_720_OF.mzML888 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679420 1524 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974599 687636.0 238.517 0.674101 3 0.00012207 181.086 1 temp/skin_07_90_FH.mzML1524 1 PROPYLPARABEN ESI Orbitrap isolated MoNA MoNA:MoNA037480 M+H 181.086 0.0 1.0 CCCOC(=O)C1=CC=C(C=C1)O """InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3""" 3.0 positive MONA 181.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O3 QELSKZZBTMNZEB-UHFFFAOYSA-N QELSKZZBTMNZEB Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679420 CCMSLIB00003135796 928 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974589 1223660.0 141.742 0.450391 6 0.00012207 271.032 1 temp/skin_04_600_UB.mzML928 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 688 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974584 200986.0 106.184 4.26896 8 0.00125122 293.098 1 temp/bld_plt2_03_60_1.mzML688 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005730098 1315 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974576 225671.0 204.928 0.476521 3 0.00012207 256.17 1 temp/bld_plt2_04_720_1.mzML1315 1 Massbank:EQ335202 Diphenhydramine|2-benzhydryloxy-N,N-dimethylethanamine ESI Hybrid FT Isolated Massbank Massbank M+H 256.17 0.0 1.0 147-24-0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 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 3.0 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:CCMSLIB00005730098 CCMSLIB00006679850 786 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974564 247775.0 121.843 0.838723 9 0.000244141 291.086 1 temp/skin_05_90_OF.mzML786 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003139989 920 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974562 263139.0 142.428 1.0484 9 0.000305176 291.086 1 temp/skin_10_480_OF.mzML920 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00003135796 924 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974552 1309000.0 142.32 1.01338 7 0.000274658 271.032 1 temp/skin_08_720_OF.mzML924 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010103106 101 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974545 349540.0 15.0538 4.22718 2 0.000778198 184.095 1 temp/bld_plt1_trep_10_120_T2.mzML101 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006679518 279 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974536 84015.6 42.7334 2.30634 7 0.000473022 205.097 1 temp/bld_plt2_trep_09_120_T3.mzML279 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135796 905 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974523 374143.0 139.515 0.112598 5 3.05176e-05 271.032 1 temp/bld_plt1_10_60_1.mzML905 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 920 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974507 2069440.0 143.197 0.900782 7 0.000244141 271.032 1 temp/skin_04_240_FH.mzML920 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 979 ccms_peak/raw_data/derm_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974494 1128880.0 145.367 0.788184 6 0.000213623 271.032 1 temp/derm_blk_01.mzML979 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013655151 125 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.974488 341837.0 18.8072 2.14189 11 0.00050354 235.092 1 temp/bld_plt1_10_60_1.mzML125 1 CCMSLIB00003135796 919 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974481 1142660.0 141.763 2.36455 6 0.000640869 271.031 1 temp/skin_05_240_UB.mzML919 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 919 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974479 1376720.0 141.357 0.900782 7 0.000244141 271.032 1 temp/skin_10_360_FH.mzML919 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 693 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974474 217781.0 105.531 4.06072 10 0.00119019 293.098 1 temp/bld_plt2_04_90_1.mzML693 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 915 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974474 1194100.0 141.401 1.23857 6 0.000335693 271.032 1 temp/skin_05_90_FH.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1147 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974464 501971.0 180.136 0.564806 9 0.000106812 189.112 1 temp/skin_01_90_OF.mzML1147 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 896 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974442 1166150.0 141.566 1.23857 6 0.000335693 271.032 1 temp/skin_10_360_UB.mzML896 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679518 283 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974431 315938.0 43.6657 1.56236 7 0.000320435 205.097 1 temp/bld_plt1_01_360_1.mzML283 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137464 2449 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974412 170860.0 388.857 1.7003 10 0.000457764 269.226 1 temp/bld_plt1_11_1440_1.mzML2449 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00005435779 482 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97441 232215.0 74.203 4.37309 9 0.00128174 293.098 1 temp/bld_plt2_trep_10_120_T1.mzML482 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2361 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974407 149951.0 364.24 1.62604 8 0.000488281 300.289 1 temp/skin_02_360_FH.mzML2361 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 1.0 544310 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) 3.0 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 CCMSLIB00006679971 568 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974405 232642.0 89.8486 0.419362 8 0.00012207 291.086 1 temp/skin_01_240_OF.mzML568 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1449 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974373 244299.0 227.599 2.18654 8 0.000640869 293.098 1 temp/bld_plt1_11_600_1.mzML1449 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139542 1162 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97432 653987.0 179.551 0.564806 9 0.000106812 189.112 1 temp/skin_02_720_FH.mzML1162 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00000221713 101 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974303 7146460.0 14.8306 6.36073 7 0.00111389 175.119 1 temp/skin_01_1440_OF.mzML101 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00003135796 932 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974297 1303000.0 141.889 0.675586 6 0.000183105 271.032 1 temp/skin_03_0_UB.mzML932 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1494 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974297 208102.0 231.667 2.91539 9 0.000854492 293.098 1 temp/bld_plt1_02_90_1.mzML1494 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 915 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974271 1225480.0 141.548 1.46377 6 0.000396729 271.032 1 temp/skin_01_480_OF.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1461 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974244 204464.0 227.922 3.85248 9 0.00112915 293.098 1 temp/bld_plt1_07_30_1.mzML1461 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 134 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.974217 432283.0 19.8821 2.2717 10 0.000534058 235.093 1 temp/bld_plt2_trep_09_120_T1.mzML134 1 CCMSLIB00003135796 915 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974195 1599190.0 142.287 0.900782 7 0.000244141 271.032 1 temp/skin_07_720_FH.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 915 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974194 1739660.0 140.891 0.450391 6 0.00012207 271.032 1 temp/bld_plt2_08_480_1.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006367074 663 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974177 169853.0 102.491 13.2097 7 0.00384521 291.086 1 temp/skin_04_120_OF.mzML663 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367074 CCMSLIB00003139989 745 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974174 225476.0 114.445 0.209681 9 6.10352e-05 291.086 1 temp/skin_09_0_FH.mzML745 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 904 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974165 267949.0 138.856 4.16484 9 0.0012207 293.098 1 temp/bld_plt2_08_480_1.mzML904 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137213 135 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974165 818819.0 19.973 1.17323 8 0.000213623 182.081 1 temp/skin_01_240_OF.mzML135 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00003135796 939 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974162 1361780.0 142.638 0.900782 6 0.000244141 271.032 1 temp/skin_11_480_OF.mzML939 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003137498 101 ccms_peak/raw_data/derm_000092429.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974159 232429.0 14.8681 0.174268 8 3.05176e-05 175.119 1 temp/derm_000092429.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00003135796 927 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974151 1436520.0 141.869 0.337793 6 9.15527e-05 271.032 1 temp/skin_09_360_OF.mzML927 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000221713 99 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974137 328233.0 14.7548 5.7508 8 0.00100708 175.119 1 temp/derm_000092428.mzML99 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00003139550 108 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974131 137278.0 16.6598 0.0977645 5 1.52588e-05 156.077 1 temp/bld_plt2_blk_03.mzML108 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00005464429 164 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974127 64882.0 24.5023 2.11632 8 0.000442505 209.092 1 temp/bld_plt1_trep_10_120_T1.mzML164 1 KYNURENINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 209.092 208.085 1.0 343-65-7 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 1.0 Positive GNPS-MSMLS 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464429 CCMSLIB00006679657 97 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974119 2657900.0 14.4574 0.391058 4 6.10352e-05 156.077 1 temp/skin_10_240_UB.mzML97 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010103106 102 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974117 266249.0 14.9678 3.23255 2 0.000595093 184.095 1 temp/bld_plt2_01_30_1.mzML102 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003135796 913 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97411 1300120.0 142.619 0.675586 6 0.000183105 271.032 1 temp/skin_05_480_OF.mzML913 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 905 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974077 1658530.0 141.013 1.46377 6 0.000396729 271.032 1 temp/skin_08_0_UB.mzML905 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 916 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974073 1764680.0 143.601 0.337793 7 9.15527e-05 271.032 1 temp/skin_07_600_FH.mzML916 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003138270 98 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974071 349569.0 14.8244 0.435669 8 7.62939e-05 175.119 1 temp/derm_000092372.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Chris Turck Data deposited by fevargas M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003138270 CCMSLIB00003135796 913 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97407 1329130.0 142.399 0.450391 6 0.00012207 271.032 1 temp/skin_09_240_UB.mzML913 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005464316 139 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974068 495032.0 20.8317 1.12129 6 0.000228882 204.123 1 temp/bld_plt2_trep_09_120_T3.mzML139 1 O-ACETYLCARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 204.123 203.116 1.0 5080-50-2 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""" 1.0 Positive GNPS-MSMLS 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold RDHQFKQIGNGIED-UHFFFAOYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464316 CCMSLIB00003135796 933 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974058 1406340.0 141.197 0.337793 6 9.15527e-05 271.032 1 temp/skin_11_240_OF.mzML933 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1144 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974054 854229.0 179.817 0.645492 9 0.00012207 189.112 1 temp/skin_07_1440_UB.mzML1144 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679657 178 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974037 107037.0 27.4761 0.0977645 4 1.52588e-05 156.077 1 temp/bld_plt1_02_0_1.mzML178 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135796 917 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974031 1444720.0 142.26 1.57637 6 0.000427246 271.032 1 temp/skin_05_30_FH.mzML917 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 887 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974021 829570.0 141.017 0.225195 5 6.10352e-05 271.032 1 temp/skin_02_30_OF.mzML887 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 911 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974014 1224510.0 142.197 1.46377 6 0.000396729 271.032 1 temp/skin_10_600_OF.mzML911 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679266 1335 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974006 283442.0 205.266 1.66782 4 0.000427246 256.17 1 temp/skin_09_480_UB.mzML1335 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003137213 136 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.974005 663457.0 19.9575 1.25703 8 0.000228882 182.081 1 temp/skin_01_60_FH.mzML136 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00013655151 121 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.973992 418757.0 18.2411 1.62264 10 0.00038147 235.092 1 temp/bld_plt1_11_1440_1.mzML121 1 CCMSLIB00010107223 1171 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973984 591098.0 179.614 1.12961 9 0.000213623 189.112 1 temp/skin_05_600_OF.mzML1171 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1166 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973983 766714.0 180.108 0.806865 9 0.000152588 189.112 1 temp/skin_05_0_UB.mzML1166 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 935 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973974 2969660.0 144.58 0.788184 6 0.000213623 271.032 1 temp/skin_08_600_UB.mzML935 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 899 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973973 1311840.0 141.058 0.788184 5 0.000213623 271.032 1 temp/skin_08_1440_UB.mzML899 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1350 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973966 238141.0 210.958 4.06072 8 0.00119019 293.098 1 temp/bld_plt1_01_60_1.mzML1350 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1161 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973961 1140280.0 180.672 0.726179 9 0.000137329 189.112 1 temp/skin_10_30_UB.mzML1161 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1532 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973956 246507.0 241.794 2.49891 9 0.000732422 293.098 1 temp/bld_plt1_01_0_1.mzML1532 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005732453 137 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973949 426945.0 20.3548 0.796792 2 0.000213623 268.104 1 temp/skin_09_0_UB.mzML137 1 Massbank:EQ330401 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732453 CCMSLIB00003139542 1164 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973945 159718.0 181.168 1.2103 9 0.000228882 189.112 1 temp/skin_02_90_OF.mzML1164 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00003135796 974 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973944 891816.0 143.734 0.0 6 0.0 271.032 1 temp/bld_plt1_blk_01.mzML974 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000222069 594 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973927 196071.0 93.0033 3.35488 9 0.000976562 291.086 1 temp/skin_05_60_UB.mzML594 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00003135796 914 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973898 2072950.0 144.287 1.57637 6 0.000427246 271.032 1 temp/skin_01_90_UB.mzML914 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1016 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973888 240377.0 155.124 4.47721 7 0.00131226 293.098 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML1016 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 283 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973867 61999.9 43.1111 2.23194 7 0.000457764 205.097 1 temp/bld_plt2_09_480_1.mzML283 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010103106 102 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973864 354469.0 15.3678 3.89564 2 0.000717163 184.095 1 temp/bld_plt1_07_240_1.mzML102 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003135796 920 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973864 2475710.0 143.741 0.675586 6 0.000183105 271.032 1 temp/skin_10_240_OF.mzML920 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 914 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973862 1546680.0 142.494 1.23857 7 0.000335693 271.032 1 temp/skin_10_30_FH.mzML914 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 791 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973862 201466.0 120.219 4.47721 8 0.00131226 293.098 1 temp/bld_plt2_05_120_1.mzML791 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 919 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973855 1228090.0 142.444 1.01338 6 0.000274658 271.032 1 temp/skin_04_720_FH.mzML919 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679657 96 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973852 291564.0 14.2436 1.07541 4 0.000167847 156.077 1 temp/derm_000092412.mzML96 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003136528 2411 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973843 200898.0 387.607 1.81365 11 0.000488281 269.227 1 temp/bld_plt1_10_0_1.mzML2411 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00005435779 882 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97384 237844.0 135.246 4.47721 9 0.00131226 293.098 1 temp/bld_plt2_09_30_1.mzML882 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1176 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973833 968361.0 180.253 1.69442 9 0.000320435 189.112 1 temp/skin_05_360_OF.mzML1176 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 919 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973825 294731.0 139.78 0.337793 5 9.15527e-05 271.032 1 temp/bld_plt1_trep_09_120_T2.mzML919 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679657 97 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973818 7024830.0 14.5859 1.46647 4 0.000228882 156.077 1 temp/skin_10_720_OF.mzML97 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 689 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973816 279178.0 105.011 4.68545 8 0.00137329 293.098 1 temp/bld_plt2_05_120_1.mzML689 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 922 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973814 1396200.0 142.32 0.225195 6 6.10352e-05 271.032 1 temp/skin_08_720_UB.mzML922 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 936 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973811 1443680.0 141.002 0.450391 7 0.00012207 271.032 1 temp/skin_11_30_FH.mzML936 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 934 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973799 1486650.0 142.85 0.337793 6 9.15527e-05 271.032 1 temp/skin_04_480_FH.mzML934 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1263 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973786 235690.0 196.172 4.68545 8 0.00137329 293.098 1 temp/bld_plt1_05_600_1.mzML1263 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1379 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973781 122125.0 213.03 4.06072 8 0.00119019 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML1379 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 913 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973779 1484650.0 141.948 1.01338 7 0.000274658 271.032 1 temp/skin_08_480_UB.mzML913 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 991 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973775 227253.0 151.531 4.47721 8 0.00131226 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML991 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1155 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973773 430597.0 180.167 0.806865 9 0.000152588 189.112 1 temp/skin_02_120_OF.mzML1155 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003139989 713 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973751 187120.0 112.824 0.629043 9 0.000183105 291.086 1 temp/skin_10_30_FH.mzML713 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00003139989 597 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973749 250229.0 92.312 0.733883 9 0.000213623 291.086 1 temp/skin_04_480_UB.mzML597 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005767848 1804 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973726 197414.0 276.777 0.0 10 0.0 286.144 1 temp/skin_04_480_UB.mzML1804 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00003135796 918 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973718 1268010.0 142.744 1.46377 6 0.000396729 271.032 1 temp/skin_07_600_UB.mzML918 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 915 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973717 1334130.0 142.835 1.01338 7 0.000274658 271.032 1 temp/skin_05_60_OF.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003136099 158 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973716 84002.0 23.4438 2.40822 8 0.00050354 209.092 1 temp/bld_plt2_05_30_1.mzML158 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00003135796 937 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973699 271222.0 139.056 0.337793 5 9.15527e-05 271.032 1 temp/bld_plt1_blk_02.mzML937 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 939 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973695 1293650.0 142.665 1.68897 6 0.000457764 271.032 1 temp/skin_03_60_OF.mzML939 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 895 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973691 1275930.0 140.842 0.562988 6 0.000152588 271.032 1 temp/skin_08_60_OF.mzML895 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 918 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973684 1254020.0 142.11 1.57637 6 0.000427246 271.032 1 temp/skin_03_30_OF.mzML918 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 901 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973673 152408.0 138.174 4.16484 9 0.0012207 293.098 1 temp/bld_plt2_01_480_1.mzML901 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 900 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973664 1338460.0 141.807 1.68897 7 0.000457764 271.032 1 temp/skin_04_30_OF.mzML900 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679518 292 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973656 165564.0 44.2637 1.26476 6 0.000259399 205.097 1 temp/skin_03_240_OF.mzML292 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005767848 1771 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973655 163045.0 275.407 1.91972 10 0.000549316 286.143 1 temp/skin_04_30_UB.mzML1771 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00003135796 904 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973652 1539630.0 142.109 2.02676 7 0.000549316 271.031 1 temp/skin_07_30_UB.mzML904 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 915 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973642 903806.0 141.432 0.225195 6 6.10352e-05 271.032 1 temp/bld_plt1_04_600_1.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1277 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973641 413980.0 201.236 4.68545 9 0.00137329 293.098 1 temp/bld_plt1_07_1440_1.mzML1277 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 793 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973639 272969.0 121.168 0.10484 9 3.05176e-05 291.086 1 temp/skin_11_90_OF.mzML793 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 879 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973626 221374.0 135.181 4.47721 9 0.00131226 293.098 1 temp/bld_plt2_03_720_1.mzML879 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1329 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973616 268582.0 205.565 1.66782 3 0.000427246 256.17 1 temp/skin_07_720_FH.mzML1329 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003135796 918 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973605 1750910.0 143.746 1.01338 7 0.000274658 271.032 1 temp/skin_09_600_UB.mzML918 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679654 122 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973602 502552.0 18.19 3.012 4 0.000488281 162.112 1 temp/bld_plt1_10_1440_1.mzML122 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00003135796 935 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973586 1210730.0 141.984 0.900782 6 0.000244141 271.032 1 temp/skin_11_240_UB.mzML935 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010103106 102 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973586 492125.0 15.0299 3.97852 2 0.000732422 184.095 1 temp/bld_plt2_10_90_1.mzML102 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003135796 902 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973576 1063230.0 141.104 0.900782 6 0.000244141 271.032 1 temp/skin_10_120_UB.mzML902 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679518 292 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973561 123886.0 44.6109 1.48796 5 0.000305176 205.097 1 temp/skin_07_720_OF.mzML292 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135796 923 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97356 964822.0 140.738 1.68897 6 0.000457764 271.032 1 temp/skin_05_90_UB.mzML923 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003137464 2430 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973552 64170.7 388.384 1.58694 9 0.000427246 269.226 1 temp/bld_plt1_04_240_1.mzML2430 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00003139550 99 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973534 1834580.0 14.7542 0.977645 5 0.000152588 156.077 1 temp/derm_000092433.mzML99 1 Spectral Match to L-Histidine from METLIN ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 156.077 155.07 1.0 71-00-1 C1=C(NC=N1)CC(C(=O)O)N InChI=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) 3.0 Positive GNPS-NIST14-MATCHES 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00003139550 CCMSLIB00005435780 125 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973529 2927390.0 18.4954 3.00256 12 0.000946045 315.08 1 temp/bld_plt1_trep_10_120_T1.mzML125 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003138468 1803 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973516 269034.0 288.774 0.597917 15 0.000213623 357.279 1 temp/bld_plt1_10_0_1.mzML1803 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1.0 474259 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00003135796 949 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973516 1622850.0 148.094 0.337793 6 9.15527e-05 271.032 1 temp/skin_07_600_OF.mzML949 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134625 690 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973498 263499.0 109.914 0.10484 8 3.05176e-05 291.086 1 temp/skin_01_360_FH.mzML690 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00005435779 1300 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973497 252697.0 202.183 3.9566 9 0.00115967 293.098 1 temp/bld_plt1_04_600_1.mzML1300 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010114338 2642 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973497 59720.4 414.119 1.38061 9 0.000366211 265.253 1 temp/bld_plt2_05_90_1.mzML2642 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006115149 628 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973487 263977.0 99.4547 0.838723 7 0.000244141 291.086 1 temp/skin_02_360_OF.mzML628 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00013655151 121 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.973484 342013.0 18.0177 2.59622 11 0.000610352 235.093 1 temp/bld_plt2_09_720_1.mzML121 1 CCMSLIB00006679971 687 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973483 296732.0 107.563 1.36293 8 0.000396729 291.086 1 temp/skin_10_90_FH.mzML687 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135796 926 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973481 1487450.0 143.321 0.450391 6 0.00012207 271.032 1 temp/skin_05_120_FH.mzML926 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 904 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973479 1234410.0 141.695 1.80156 6 0.000488281 271.032 1 temp/skin_09_1440_FH.mzML904 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 953 ccms_peak/raw_data/skin_blank_04_20200808033839.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973479 587242.0 139.724 0.900782 5 0.000244141 271.032 1 temp/skin_blank_04_20200808033839.mzML953 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679469 613 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973471 215547.0 95.0721 1.35584 2 0.000244141 180.066 1 temp/bld_plt1_10_60_1.mzML613 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010107223 1175 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973471 958549.0 178.796 1.53304 9 0.000289917 189.112 1 temp/skin_11_480_FH.mzML1175 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010111615 214 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973445 110151.0 32.3672 1.40641 7 0.000289917 206.139 1 temp/derm_000092426.mzML214 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00003135796 917 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973371 3247240.0 145.024 0.788184 7 0.000213623 271.032 1 temp/skin_10_90_UB.mzML917 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010145054 148 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973363 62276.7 22.5116 0.807379 6 0.000137329 170.093 1 temp/bld_plt2_08_1440_1.mzML148 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00006679518 277 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973363 132419.0 41.9916 1.48796 6 0.000305176 205.097 1 temp/skin_03_0_FH.mzML277 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135796 931 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973325 1387710.0 142.346 0.337793 6 9.15527e-05 271.032 1 temp/skin_03_60_UB.mzML931 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 808 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973315 193342.0 123.064 4.16484 8 0.0012207 293.098 1 temp/bld_plt2_04_1440_1.mzML808 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135625 722 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973297 256360.0 109.498 1.36293 7 0.000396729 291.086 1 temp/skin_11_240_OF.mzML722 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006679518 288 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973292 177499.0 44.7699 1.04157 7 0.000213623 205.097 1 temp/skin_05_60_OF.mzML288 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 1178 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973283 299086.0 181.167 4.16484 10 0.0012207 293.098 1 temp/bld_plt1_01_720_1.mzML1178 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136528 2442 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973275 78784.0 388.011 2.04035 11 0.000549316 269.227 1 temp/bld_plt2_07_480_1.mzML2442 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00006679518 281 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973272 139250.0 43.3876 2.00874 7 0.000411987 205.097 1 temp/bld_plt2_10_240_1.mzML281 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135796 936 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973271 1180960.0 142.37 1.46377 6 0.000396729 271.032 1 temp/skin_11_120_OF.mzML936 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006115153 725 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973253 174825.0 113.098 1.25809 7 0.000366211 291.086 1 temp/skin_07_360_OF.mzML725 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00003135796 911 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973241 2413610.0 144.555 1.57637 6 0.000427246 271.032 1 temp/skin_01_0_UB.mzML911 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003136099 157 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973222 59568.5 23.2579 1.02167 8 0.000213623 209.092 1 temp/bld_plt1_10_60_1.mzML157 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00005435779 1433 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973216 273440.0 225.769 2.81127 8 0.000823975 293.098 1 temp/bld_plt1_03_90_1.mzML1433 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010136744 912 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973215 833876.0 139.686 1.46377 7 0.000396729 271.032 1 temp/bld_plt2_09_30_1.mzML912 1 sulfamethizole ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 271.032 270.025 1.0 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 """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)""" VACCAVUAMIDAGB-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136744 CCMSLIB00003135796 930 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973211 1584290.0 143.562 0.225195 7 6.10352e-05 271.032 1 temp/skin_05_720_UB.mzML930 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 903 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973202 265756.0 139.83 0.450391 5 0.00012207 271.032 1 temp/bld_plt1_11_600_1.mzML903 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006356283 1696 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973201 248572.0 261.688 83.0856 2 0.0147095 177.055 1 temp/skin_05_60_FH.mzML1696 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003135796 942 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973199 1229520.0 142.104 0.112598 6 3.05176e-05 271.032 1 temp/skin_11_0_FH.mzML942 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 679 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97319 213549.0 104.263 3.9566 9 0.00115967 293.098 1 temp/bld_plt2_07_720_1.mzML679 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 288 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973189 127942.0 44.1767 0.743979 7 0.000152588 205.097 1 temp/skin_04_120_FH.mzML288 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00000841613 1504 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973184 237428.0 236.397 2.5413 5 0.000488281 192.138 1 temp/bld_plt1_08_240_1.mzML1504 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00003135796 938 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973184 1318520.0 142.898 1.80156 7 0.000488281 271.032 1 temp/skin_11_30_UB.mzML938 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 917 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973182 692036.0 141.091 1.46377 5 0.000396729 271.032 1 temp/skin_03_240_UB.mzML917 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 915 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973181 1101270.0 140.422 0.450391 6 0.00012207 271.032 1 temp/skin_05_360_OF.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 920 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97317 1209460.0 140.943 1.23857 6 0.000335693 271.032 1 temp/skin_01_600_OF.mzML920 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010103106 98 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973164 431875.0 14.732 2.65235 2 0.000488281 184.094 1 temp/bld_plt2_10_240_1.mzML98 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003135796 937 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973149 1414720.0 142.057 1.35117 6 0.000366211 271.032 1 temp/skin_11_360_OF.mzML937 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 982 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973148 308249.0 151.053 4.06072 9 0.00119019 293.098 1 temp/bld_plt1_08_240_1.mzML982 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1174 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97313 240712.0 181.165 4.78957 9 0.00140381 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML1174 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134625 702 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973121 164092.0 110.171 0.838723 8 0.000244141 291.086 1 temp/skin_07_720_OF.mzML702 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00003135796 907 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97311 1267760.0 142.569 1.80156 6 0.000488281 271.032 1 temp/skin_09_30_UB.mzML907 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 937 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973105 2109110.0 144.183 0.562988 7 0.000152588 271.032 1 temp/skin_05_480_UB.mzML937 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1448 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9731 216278.0 226.305 1.66594 7 0.000488281 293.097 1 temp/bld_plt1_01_60_1.mzML1448 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 695 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973099 271646.0 109.479 0.838723 7 0.000244141 291.086 1 temp/skin_08_120_FH.mzML695 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135796 897 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973091 1043600.0 140.48 1.23857 6 0.000335693 271.032 1 temp/skin_07_90_OF.mzML897 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003139989 917 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97309 258679.0 141.517 1.67745 9 0.000488281 291.086 1 temp/skin_09_720_UB.mzML917 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00003139989 583 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973088 183348.0 89.9892 0.419362 9 0.00012207 291.086 1 temp/skin_11_90_UB.mzML583 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00003135796 925 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973061 156025.0 140.971 0.675586 5 0.000183105 271.032 1 temp/bld_plt2_08_60_1.mzML925 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679266 1393 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973045 376280.0 203.925 1.66782 3 0.000427246 256.17 1 temp/diphen_calcurve_25ngmL_2_2.mzML1393 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003134625 710 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973044 300322.0 111.895 1.0484 8 0.000305176 291.086 1 temp/skin_10_480_FH.mzML710 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00005885081 104 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973039 8976290.0 15.3725 0.519882 8 9.15527e-05 176.103 1 temp/skin_02_0_UB.mzML104 1 Citruline - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 176.103 0.0 1.0 372-75-8 N[C@@H](CCCNC(N)=O)C(O)=O InChI=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)/t4-/m0/s1 1.0 Positive GNPS-LIBRARY 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00005885081 CCMSLIB00005435779 785 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.973001 253696.0 119.707 4.47721 9 0.00131226 293.098 1 temp/bld_plt2_11_60_1.mzML785 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134625 710 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972998 271837.0 112.455 1.0484 8 0.000305176 291.086 1 temp/skin_07_1440_OF.mzML710 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00003135796 901 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972991 1327390.0 140.79 1.12598 6 0.000305176 271.032 1 temp/derm_000092379.mzML901 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135625 646 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972981 222928.0 98.8881 1.25809 7 0.000366211 291.086 1 temp/skin_11_1440_FH.mzML646 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00000205165 266 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972979 163504.0 42.0008 1.26476 7 0.000259399 205.097 1 temp/bld_plt1_03_90_1.mzML266 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 586 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972974 202596.0 89.8808 4.06072 8 0.00119019 293.098 1 temp/bld_plt2_03_1440_1.mzML586 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003140174 1764 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972972 187077.0 276.354 3.3062 9 0.000946045 286.144 1 temp/bld_plt1_trep_09_120_T1.mzML1764 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00003139023 390 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972969 170714.0 61.4198 0.743979 6 0.000152588 205.097 1 temp/skin_08_240_UB.mzML390 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00005435779 1155 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972965 470993.0 180.249 4.47721 10 0.00131226 293.098 1 temp/bld_plt1_02_60_1.mzML1155 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 129 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.972935 207702.0 19.5105 1.68755 10 0.000396729 235.092 1 temp/bld_plt1_04_600_1.mzML129 1 CCMSLIB00003135796 930 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972931 1284500.0 143.386 0.788184 6 0.000213623 271.032 1 temp/skin_05_720_OF.mzML930 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679657 101 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972927 3200240.0 14.9713 0.293293 4 4.57764e-05 156.077 1 temp/skin_08_720_UB.mzML101 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135796 922 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972917 1686250.0 142.247 0.562988 7 0.000152588 271.032 1 temp/skin_10_720_UB.mzML922 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 929 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972901 1253380.0 143.0 1.57637 6 0.000427246 271.032 1 temp/skin_05_360_UB.mzML929 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679971 584 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972894 252236.0 90.289 0.838723 7 0.000244141 291.086 1 temp/skin_02_720_FH.mzML584 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1190 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97289 168836.0 184.103 4.47721 7 0.00131226 293.098 1 temp/bld_plt2_07_90_1.mzML1190 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679654 122 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972872 491138.0 18.3465 3.3885 4 0.000549316 162.113 1 temp/bld_plt1_10_60_1.mzML122 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00003135796 903 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972868 1584400.0 142.542 0.900782 7 0.000244141 271.032 1 temp/skin_07_1440_FH.mzML903 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000205165 296 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972851 201260.0 45.1343 1.11597 7 0.000228882 205.097 1 temp/skin_11_1440_UB.mzML296 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010103106 95 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972849 237048.0 14.2144 2.98389 2 0.000549316 184.095 1 temp/bld_plt1_08_240_1.mzML95 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003135796 930 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972839 1361830.0 141.911 0.900782 6 0.000244141 271.032 1 temp/skin_11_1440_OF.mzML930 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003138424 2058 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97283 373443.0 312.937 31.0901 3 0.00946045 304.3 1 temp/skin_01_600_OF.mzML2058 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003134625 677 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972827 164428.0 104.074 0.838723 7 0.000244141 291.086 1 temp/skin_11_60_UB.mzML677 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00005435779 903 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972824 245437.0 138.617 4.68545 8 0.00137329 293.098 1 temp/bld_plt2_07_90_1.mzML903 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 934 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972823 1471640.0 143.053 1.01338 6 0.000274658 271.032 1 temp/skin_04_360_OF.mzML934 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679971 695 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972821 289365.0 108.605 0.733883 8 0.000213623 291.086 1 temp/skin_10_600_FH.mzML695 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003137498 98 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972815 1064360.0 14.493 0.522803 8 9.15527e-05 175.119 1 temp/derm_000092447.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00010107223 1157 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97281 590377.0 179.503 1.04892 9 0.000198364 189.112 1 temp/skin_09_480_OF.mzML1157 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 904 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972787 1391300.0 142.87 1.35117 7 0.000366211 271.032 1 temp/skin_08_1440_OF.mzML904 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679518 299 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972773 113562.0 45.8455 0.669581 7 0.000137329 205.097 1 temp/skin_10_120_OF.mzML299 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 1611 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972772 181582.0 257.206 3.85248 7 0.00112915 293.098 1 temp/bld_plt1_10_0_1.mzML1611 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136099 160 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972749 82902.4 23.776 1.2406 8 0.000259399 209.092 1 temp/bld_plt2_02_720_1.mzML160 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00006679971 644 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972749 226122.0 98.8076 0.838723 8 0.000244141 291.086 1 temp/skin_11_720_FH.mzML644 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135796 918 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972721 1503130.0 142.521 1.12598 7 0.000305176 271.032 1 temp/skin_10_480_UB.mzML918 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000205165 301 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972704 139887.0 46.1649 1.26476 7 0.000259399 205.097 1 temp/skin_01_720_OF.mzML301 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003135796 931 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972703 1740900.0 142.659 0.675586 7 0.000183105 271.032 1 temp/skin_04_600_FH.mzML931 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 898 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9727 220082.0 138.818 4.89369 8 0.00143433 293.098 1 temp/bld_plt2_10_30_1.mzML898 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135625 584 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972657 209534.0 90.2869 0.629043 7 0.000183105 291.086 1 temp/skin_04_1440_UB.mzML584 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010103106 101 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972651 387049.0 14.9188 4.06141 2 0.000747681 184.095 1 temp/bld_plt1_05_480_1.mzML101 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00005435779 794 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972642 196991.0 120.756 4.37309 8 0.00128174 293.098 1 temp/bld_plt2_02_360_1.mzML794 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1172 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972628 846078.0 180.193 0.161373 9 3.05176e-05 189.112 1 temp/skin_05_120_UB.mzML1172 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010133244 143 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972616 313047.0 21.3523 0.129796 9 3.05176e-05 235.119 1 temp/skin_03_90_OF.mzML143 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003136069 160 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972593 72883.2 24.071 1.60548 9 0.000335693 209.092 1 temp/bld_plt2_trep_09_120_T1.mzML160 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00010107223 1142 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972588 595817.0 179.511 0.968238 9 0.000183105 189.112 1 temp/skin_02_0_UB.mzML1142 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000205165 286 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972575 80008.8 43.9654 1.41356 7 0.000289917 205.097 1 temp/bld_plt2_02_120_1.mzML286 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003135796 940 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972571 1978830.0 143.961 0.788184 7 0.000213623 271.032 1 temp/skin_11_600_UB.mzML940 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 897 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972561 312020.0 139.159 0.225195 5 6.10352e-05 271.032 1 temp/bld_plt1_11_1440_1.mzML897 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1174 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97256 675240.0 179.819 1.2103 9 0.000228882 189.112 1 temp/skin_08_360_FH.mzML1174 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006680025 114 ccms_peak/raw_data/skin_blank_19.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972556 208656.0 16.9952 0.254207 9 9.15527e-05 360.15 1 temp/skin_blank_19.mzML114 1 SUCROSE ESI Orbitrap isolated MoNA MoNA:MoNA038500 M+NH4 360.15 0.0 1.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]2(CO)[C@H]([C@@H]([C@@H](CO)O2)O)O)O)O)O)O """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""" 3.0 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 CZMRCDWAGMRECN-UGDNZRGBSA-N CZMRCDWAGMRECN Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680025 CCMSLIB00006679971 594 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972539 151939.0 92.6336 0.943564 8 0.000274658 291.086 1 temp/skin_10_360_OF.mzML594 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003140174 1779 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972524 155120.0 275.158 2.66629 9 0.000762939 286.144 1 temp/skin_04_120_FH.mzML1779 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00005435779 689 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972518 219810.0 105.8 4.06072 8 0.00119019 293.098 1 temp/bld_plt2_05_30_1.mzML689 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000841613 1514 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972477 169530.0 237.682 1.58832 5 0.000305176 192.138 1 temp/bld_plt2_05_120_1.mzML1514 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00003135796 935 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972473 1548240.0 144.016 0.900782 7 0.000244141 271.032 1 temp/skin_03_720_UB.mzML935 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000222069 684 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972464 211079.0 107.764 2.83068 8 0.000823975 291.086 1 temp/skin_01_120_OF.mzML684 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00010103106 97 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97244 285919.0 14.794 3.23255 2 0.000595093 184.095 1 temp/bld_plt1_01_120_1.mzML97 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003135796 897 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972433 1275090.0 141.338 0.900782 7 0.000244141 271.032 1 temp/skin_07_30_OF.mzML897 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 906 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972427 573640.0 140.121 0.675586 5 0.000183105 271.032 1 temp/skin_05_1440_OF.mzML906 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679657 91 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972411 229568.0 13.6729 0.195529 4 3.05176e-05 156.077 1 temp/bld_plt1_trep_10_120_T3.mzML91 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679657 207 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972385 81921.3 31.0975 0.977645 4 0.000152588 156.077 1 temp/bld_plt2_10_720_1.mzML207 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005716772 365 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972382 204266.0 54.8554 1.71115 7 0.000350952 205.097 1 temp/skin_03_480_OF.mzML365 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00005435779 994 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972382 265507.0 152.076 4.47721 8 0.00131226 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML994 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681786 1390 ccms_peak/raw_data/diphen_calcurve_10ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972381 197428.0 204.721 1.07217 3 0.000274658 256.17 1 temp/diphen_calcurve_10ngmL_3.mzML1390 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00003136099 167 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97238 65022.6 24.7874 1.60548 8 0.000335693 209.092 1 temp/bld_plt1_07_1440_1.mzML167 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00005435779 800 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972376 142666.0 122.975 4.06072 8 0.00119019 293.098 1 temp/bld_plt2_01_480_1.mzML800 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1476 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972342 193153.0 228.439 3.74836 8 0.00109863 293.098 1 temp/bld_plt1_11_0_1.mzML1476 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 280 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972327 152550.0 43.6823 0.892775 7 0.000183105 205.097 1 temp/skin_02_480_FH.mzML280 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 690 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972325 219705.0 105.804 3.9566 9 0.00115967 293.098 1 temp/bld_plt2_08_09_1.mzML690 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679469 648 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972319 53815.3 98.8037 1.01688 2 0.000183105 180.066 1 temp/bld_plt2_02_360_1.mzML648 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003135796 937 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972288 1459360.0 142.161 0.788184 7 0.000213623 271.032 1 temp/skin_03_90_UB.mzML937 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 927 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972287 1554120.0 142.538 0.788184 7 0.000213623 271.032 1 temp/skin_04_480_UB.mzML927 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1151 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972283 488266.0 180.003 4.26896 10 0.00125122 293.098 1 temp/bld_plt1_10_360_1.mzML1151 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681786 1327 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972258 318176.0 205.36 0.833911 3 0.000213623 256.17 1 temp/bld_plt2_10_240_1.mzML1327 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00003135796 919 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972235 1384320.0 142.545 1.12598 6 0.000305176 271.032 1 temp/skin_10_360_OF.mzML919 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1166 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972234 598611.0 180.627 0.322746 9 6.10352e-05 189.112 1 temp/skin_05_30_UB.mzML1166 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 949 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97223 1408890.0 142.19 0.112598 7 3.05176e-05 271.032 1 temp/skin_11_480_UB.mzML949 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 936 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972223 1320590.0 141.523 0.337793 6 9.15527e-05 271.032 1 temp/skin_09_360_FH.mzML936 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679518 293 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972207 128033.0 45.0908 0.967173 7 0.000198364 205.097 1 temp/skin_09_240_UB.mzML293 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010103106 99 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972197 297916.0 14.8918 3.14966 2 0.000579834 184.095 1 temp/bld_plt1_01_720_1.mzML99 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006679257 157 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972171 3164760.0 24.1054 2.0212 4 0.000335693 166.086 1 temp/bld_plt1_03_90_1.mzML157 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00006679266 1335 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972169 314610.0 205.903 0.23826 3 6.10352e-05 256.17 1 temp/bld_plt1_trep_09_120_T2.mzML1335 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003135796 885 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972132 1181450.0 141.308 1.57637 6 0.000427246 271.032 1 temp/skin_08_90_FH.mzML885 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 922 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972121 1442320.0 141.743 1.46377 6 0.000396729 271.032 1 temp/skin_11_90_UB.mzML922 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 791 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972117 283450.0 121.856 4.37309 9 0.00128174 293.098 1 temp/bld_plt2_03_120_1.mzML791 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 696 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972115 200950.0 106.412 3.9566 8 0.00115967 293.098 1 temp/bld_plt2_04_120_1.mzML696 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006115153 545 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972111 120003.0 83.5802 1.0484 7 0.000305176 291.086 1 temp/skin_11_720_FH.mzML545 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00003135796 928 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972062 1407890.0 141.846 0.225195 6 6.10352e-05 271.032 1 temp/skin_11_1440_FH.mzML928 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 493 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97203 195284.0 75.7421 4.16484 8 0.0012207 293.098 1 temp/bld_plt2_trep_09_120_T2.mzML493 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 706 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972024 248743.0 112.074 1.15324 7 0.000335693 291.086 1 temp/skin_02_0_FH.mzML706 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010125870 2620 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972019 105652.0 418.721 1.48438 7 0.000396729 267.268 1 temp/bld_plt1_08_600_1.mzML2620 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010103106 99 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972012 284128.0 14.7043 3.14966 2 0.000579834 184.095 1 temp/bld_plt1_04_240_1.mzML99 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003135796 949 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.972011 1334640.0 146.565 1.23857 6 0.000335693 271.032 1 temp/skin_11_60_FH.mzML949 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010150835 162 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971961 177080.0 24.0678 1.65371 5 0.000274658 166.087 1 temp/skin_08_30_UB.mzML162 1 L-phenylalanine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 166.086 165.079 1.0 N[C@@H](Cc1ccccc1)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""" COLNVLDHVKWLRT-QMMMGPOBSA-N 3.0 Positive MCE-DRUG 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010150835 CCMSLIB00005435779 1253 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971954 297511.0 195.636 4.06072 9 0.00119019 293.098 1 temp/bld_plt1_01_60_1.mzML1253 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 930 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971952 1304410.0 141.52 1.23857 6 0.000335693 271.032 1 temp/skin_11_720_UB.mzML930 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1191 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971933 165504.0 181.957 4.99781 8 0.00146484 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML1191 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 911 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97191 1206540.0 142.349 1.35117 6 0.000366211 271.032 1 temp/skin_10_120_OF.mzML911 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134732 2355 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97191 124086.0 364.208 2.03255 8 0.000610352 300.29 1 temp/skin_05_90_FH.mzML2355 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 1.0 544310 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) 3.0 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 CCMSLIB00003139023 297 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971895 131654.0 45.3648 1.19037 7 0.000244141 205.097 1 temp/skin_10_30_FH.mzML297 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00005435779 483 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971883 298448.0 74.4535 4.26896 9 0.00125122 293.098 1 temp/bld_plt2_10_90_1.mzML483 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679850 718 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971852 352340.0 112.027 0.314521 9 9.15527e-05 291.086 1 temp/skin_03_240_FH.mzML718 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00003135796 933 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971838 1255150.0 142.108 1.57637 6 0.000427246 271.032 1 temp/skin_03_30_FH.mzML933 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679657 97 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971832 8734580.0 14.2841 0.782116 4 0.00012207 156.077 1 temp/skin_03_60_UB.mzML97 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679657 233 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971825 133459.0 34.4423 0.488822 4 7.62939e-05 156.077 1 temp/skin_03_240_UB.mzML233 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135796 902 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971822 1347940.0 141.57 0.562988 6 0.000152588 271.032 1 temp/skin_02_360_OF.mzML902 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 687 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97181 167686.0 105.043 4.26896 8 0.00125122 293.098 1 temp/bld_plt2_03_1440_1.mzML687 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 905 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971808 2055650.0 143.371 0.562988 7 0.000152588 271.032 1 temp/skin_07_60_OF.mzML905 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 918 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971806 1290770.0 142.614 0.675586 6 0.000183105 271.032 1 temp/skin_04_720_UB.mzML918 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010150578 158 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971784 274419.0 23.5125 0.909349 5 0.000198364 218.139 1 temp/bld_plt2_08_360_1.mzML158 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006681997 142 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971769 772171.0 20.9278 1.12129 4 0.000228882 204.123 1 temp/bld_plt2_08_0_1.mzML142 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032788 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681997 CCMSLIB00003139133 1634 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971764 327982.0 254.072 1.14533 17 0.000488281 426.322 1 temp/bld_plt2_07_720_1.mzML1634 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00010126699 634 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971763 264419.0 97.2603 1.35584 3 0.000244141 180.066 1 temp/bld_plt1_05_60_1.mzML634 1 Hippuric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 180.066 0.0 1.0 O=C(O)CN=C(O)c1ccccc1 """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 Positive BERKELEY-LAB 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010126699 CCMSLIB00000222069 583 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971752 160065.0 92.6421 2.83068 7 0.000823975 291.086 1 temp/skin_01_240_UB.mzML583 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00003135796 926 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971748 1342750.0 141.616 1.01338 6 0.000274658 271.032 1 temp/skin_11_60_UB.mzML926 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 884 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97173 857383.0 140.609 1.46377 5 0.000396729 271.032 1 temp/skin_08_0_OF.mzML884 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000221713 99 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971685 229283.0 14.7946 5.05373 7 0.00088501 175.119 1 temp/derm_000092425.mzML99 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00005435779 1273 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971684 267859.0 198.432 4.47721 8 0.00131226 293.098 1 temp/bld_plt1_10_120_1.mzML1273 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 301 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971677 124763.0 45.695 0.818377 7 0.000167847 205.097 1 temp/skin_10_1440_UB.mzML301 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135796 889 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971663 232543.0 139.345 0.112598 5 3.05176e-05 271.032 1 temp/skin_02_120_FH.mzML889 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 905 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971635 873948.0 140.977 1.80156 6 0.000488281 271.032 1 temp/skin_04_240_OF.mzML905 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003138556 2366 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971616 101815.0 362.592 2.2358 8 0.000671387 300.29 1 temp/skin_02_720_UB.mzML2366 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00006366826 571 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971601 186138.0 89.6142 12.8952 6 0.00375366 291.086 1 temp/skin_02_600_OF.mzML571 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00004721708 190 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971597 44020.8 29.0441 0.337077 7 6.10352e-05 181.072 1 temp/bld_plt1_05_600_1.mzML190 1 THEOBROMINE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028127 [M+H]+ 181.072 0.0 1.0 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) 3.0 positive MONA 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:CCMSLIB00004721708 CCMSLIB00005435779 1079 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971593 165328.0 166.112 4.99781 8 0.00146484 293.098 1 temp/bld_plt2_09_30_1.mzML1079 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 922 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971588 293496.0 140.284 0.112598 5 3.05176e-05 271.032 1 temp/bld_plt1_09_360_1.mzML922 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1716 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971586 130073.0 271.709 3.9566 8 0.00115967 293.098 1 temp/bld_plt1_10_1440_1.mzML1716 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 622 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971574 245660.0 98.203 1.25809 9 0.000366211 291.086 1 temp/skin_02_120_OF.mzML622 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005883618 162 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971573 81065.8 24.0374 1.45953 9 0.000305176 209.092 1 temp/bld_plt2_05_90_1.mzML162 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00003136069 162 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971573 85346.3 24.2339 1.02167 9 0.000213623 209.092 1 temp/bld_plt1_02_60_1.mzML162 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00013655151 125 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.971572 457929.0 18.3691 2.2717 10 0.000534058 235.093 1 temp/bld_plt1_trep_09_120_T1.mzML125 1 CCMSLIB00003135625 594 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971566 232994.0 91.3436 0.629043 8 0.000183105 291.086 1 temp/skin_04_480_FH.mzML594 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435779 1189 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97156 178198.0 182.606 4.58133 9 0.00134277 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML1189 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678666 304 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971547 262569.0 45.8813 0.0 6 0.0 205.097 1 temp/skin_03_600_OF.mzML304 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00010108563 646 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971537 192337.0 97.9365 0.93214 3 0.000167847 180.066 1 temp/bld_plt2_trep_10_120_T2.mzML646 1 Hippuric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 180.066 0.0 1.0 O=C(O)CN=C(O)c1ccccc1 """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 Positive BERKELEY-LAB 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108563 CCMSLIB00006679518 295 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971531 126714.0 45.1573 2.00874 6 0.000411987 205.097 1 temp/skin_02_90_OF.mzML295 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006366826 622 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971516 146375.0 96.4284 12.8952 7 0.00375366 291.086 1 temp/skin_05_0_OF.mzML622 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00003135796 930 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97151 1283240.0 142.221 1.91416 6 0.000518799 271.031 1 temp/skin_03_120_OF.mzML930 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1150 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97151 400963.0 180.571 3.85248 10 0.00112915 293.098 1 temp/bld_plt1_10_0_1.mzML1150 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 919 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971507 552722.0 139.672 0.225195 5 6.10352e-05 271.032 1 temp/bld_plt1_01_720_1.mzML919 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1367 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971491 156362.0 211.895 4.58133 7 0.00134277 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML1367 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135625 685 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97148 165416.0 106.625 1.0484 7 0.000305176 291.086 1 temp/skin_09_480_UB.mzML685 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006679266 1363 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971456 226705.0 205.922 1.66782 3 0.000427246 256.17 1 temp/skin_03_1440_UB.mzML1363 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003134732 2363 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971453 95949.1 364.398 1.82929 8 0.000549316 300.29 1 temp/skin_04_360_UB.mzML2363 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 1.0 544310 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) 3.0 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 CCMSLIB00006679469 636 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971446 256909.0 97.8591 1.61006 2 0.000289917 180.066 1 temp/bld_plt2_10_90_1.mzML636 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003139989 618 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971444 276556.0 93.7288 0.524202 9 0.000152588 291.086 1 temp/skin_05_240_OF.mzML618 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 1577 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97144 186358.0 247.536 2.70715 7 0.000793457 293.098 1 temp/bld_plt1_04_60_1.mzML1577 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 910 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971435 1419560.0 142.945 1.68897 7 0.000457764 271.032 1 temp/skin_08_0_FH.mzML910 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 944 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97143 1551740.0 143.377 1.35117 6 0.000366211 271.032 1 temp/skin_11_90_OF.mzML944 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 940 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971415 1439760.0 143.236 0.562988 6 0.000152588 271.032 1 temp/skin_03_480_UB.mzML940 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005732453 153 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971399 292326.0 22.7047 0.569137 2 0.000152588 268.104 1 temp/skin_07_120_OF.mzML153 1 Massbank:EQ330401 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732453 CCMSLIB00003135796 876 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971398 445930.0 140.006 0.788184 5 0.000213623 271.032 1 temp/skin_01_1440_FH.mzML876 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003139989 919 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971395 185938.0 140.304 1.57261 8 0.000457764 291.086 1 temp/skin_05_0_FH.mzML919 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00003135796 930 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971395 1244850.0 143.061 1.68897 6 0.000457764 271.032 1 temp/skin_05_120_UB.mzML930 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 99 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97138 224797.0 15.081 5.10193 8 0.00149536 293.098 1 temp/bld_plt1_trep_07_120_T1.mzML99 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 634 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971368 215103.0 95.9398 0.314521 7 9.15527e-05 291.086 1 temp/skin_11_0_OF.mzML634 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1552 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971365 165273.0 242.957 3.436 7 0.00100708 293.098 1 temp/bld_plt1_07_30_1.mzML1552 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 895 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971361 1374760.0 141.861 1.57637 7 0.000427246 271.032 1 temp/skin_02_120_UB.mzML895 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 904 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971358 1305090.0 142.438 1.46377 7 0.000396729 271.032 1 temp/skin_08_30_FH.mzML904 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1088 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971347 207481.0 166.465 4.78957 8 0.00140381 293.098 1 temp/bld_plt2_02_120_1.mzML1088 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 123 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.971338 421733.0 18.1144 2.2717 11 0.000534058 235.093 1 temp/bld_plt2_11_60_1.mzML123 1 CCMSLIB00013655151 124 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.971337 372506.0 18.3717 2.53132 11 0.000595093 235.093 1 temp/bld_plt1_11_600_1.mzML124 1 CCMSLIB00003136025 2051 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971327 275054.0 314.731 2.90834 3 0.00088501 304.3 1 temp/skin_08_360_FH.mzML2051 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00000222069 583 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971325 267454.0 89.505 2.0968 8 0.000610352 291.086 1 temp/skin_01_600_OF.mzML583 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00006679657 194 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971324 81798.2 29.2861 0.391058 4 6.10352e-05 156.077 1 temp/bld_plt2_01_1440_1.mzML194 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 681 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971324 307754.0 104.372 4.58133 8 0.00134277 293.098 1 temp/bld_plt2_05_0_1.mzML681 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000222069 578 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971319 196813.0 88.5803 2.72584 8 0.000793457 291.086 1 temp/skin_11_60_UB.mzML578 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00003136069 159 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9713 76121.0 23.3294 1.75143 9 0.000366211 209.092 1 temp/bld_plt2_trep_07_120_T2.mzML159 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00003135625 894 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971291 178248.0 141.778 1.57261 7 0.000457764 291.086 1 temp/skin_09_1440_UB.mzML894 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435779 1370 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971286 220825.0 213.072 3.74836 8 0.00109863 293.098 1 temp/bld_plt1_10_600_1.mzML1370 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 951 ccms_peak/raw_data/derm_blk_01_20200812121519.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971281 305297.0 139.06 1.01338 5 0.000274658 271.032 1 temp/derm_blk_01_20200812121519.mzML951 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 926 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971271 1122460.0 141.28 1.46377 6 0.000396729 271.032 1 temp/skin_03_240_OF.mzML926 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006112904 593 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971268 268929.0 91.2608 2.30648 8 0.000671387 291.086 1 temp/skin_05_120_OF.mzML593 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.087 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.087 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112904 CCMSLIB00003135796 909 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971261 1446790.0 143.965 0.0 7 0.0 271.032 1 temp/skin_05_720_FH.mzML909 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1091 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971235 185866.0 168.849 4.78957 8 0.00140381 293.098 1 temp/bld_plt2_07_90_1.mzML1091 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136870 2609 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971209 109458.0 414.345 1.5083 11 0.000427246 283.263 1 temp/bld_plt1_03_90_1.mzML2609 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135796 946 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971204 645496.0 140.406 0.675586 5 0.000183105 271.032 1 temp/bld_plt1_trep_07_120_T1.mzML946 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679971 677 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971195 243843.0 103.313 0.733883 7 0.000213623 291.086 1 temp/skin_03_120_FH.mzML677 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1464 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971188 298500.0 231.731 3.436 9 0.00100708 293.098 1 temp/bld_plt1_07_1440_1.mzML1464 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 583 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97115 308662.0 90.3471 4.26896 8 0.00125122 293.098 1 temp/bld_plt2_07_240_1.mzML583 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 907 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97115 437434.0 140.418 1.35117 5 0.000366211 271.032 1 temp/skin_02_360_FH.mzML907 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134625 899 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971123 134674.0 140.909 0.943564 8 0.000274658 291.086 1 temp/skin_10_0_OF.mzML899 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00003135796 933 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971122 1867980.0 143.665 1.01338 7 0.000274658 271.032 1 temp/skin_03_360_FH.mzML933 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135625 612 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97112 129729.0 94.2966 0.733883 7 0.000213623 291.086 1 temp/skin_07_240_UB.mzML612 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435779 892 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971119 253608.0 135.957 4.37309 9 0.00128174 293.098 1 temp/bld_plt2_11_360_1.mzML892 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 903 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971112 175612.0 138.187 4.26896 9 0.00125122 293.098 1 temp/bld_plt2_09_480_1.mzML903 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134625 695 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971098 184634.0 110.294 0.209681 8 6.10352e-05 291.086 1 temp/skin_08_0_FH.mzML695 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00003135625 721 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971059 282664.0 113.475 0.943564 7 0.000274658 291.086 1 temp/skin_10_600_UB.mzML721 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010107223 1151 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971019 227303.0 181.202 1.04892 8 0.000198364 189.112 1 temp/skin_01_600_UB.mzML1151 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006356283 1669 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971018 240166.0 262.055 83.6027 2 0.014801 177.055 1 temp/bld_plt1_07_240_1.mzML1669 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005884719 214 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971017 202480.0 32.2923 0.421346 8 7.62939e-05 181.072 1 temp/skin_05_1440_FH.mzML214 1 THEOBROMINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 181.072 0.0 1.0 83-67-0 CN1C=NC2=C1C(=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) 1.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884719 CCMSLIB00005435779 1447 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971016 241016.0 226.142 3.22775 8 0.000946045 293.098 1 temp/bld_plt1_03_480_1.mzML1447 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 929 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971015 1463960.0 142.657 0.562988 6 0.000152588 271.032 1 temp/skin_02_1440_UB.mzML929 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 913 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971008 220423.0 139.491 4.68545 8 0.00137329 293.098 1 temp/bld_plt2_01_240_1.mzML913 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 216 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.971005 77016.7 32.8808 0.488822 4 7.62939e-05 156.077 1 temp/bld_plt1_05_1440_1.mzML216 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 603 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970962 236277.0 91.4694 3.54012 8 0.0010376 293.098 1 temp/bld_plt2_05_90_1.mzML603 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134632 2475 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97096 596410.0 384.543 1.07883 8 0.000335693 311.164 1 temp/skin_10_30_FH.mzML2475 1 Spectral Match to Avobenzone from NIST14 ESI IT-FT/ion trap with FTMS Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt M+H 311.164 0.0 1.0 70356091 3.0 Positive GNPS-NIST14-MATCHES 311.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134632 CCMSLIB00005435779 1153 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970949 267058.0 180.136 4.58133 9 0.00134277 293.098 1 temp/bld_plt1_trep_07_120_T3.mzML1153 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 134 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.970919 355039.0 19.9444 2.3366 10 0.000549316 235.093 1 temp/bld_plt1_04_240_1.mzML134 1 CCMSLIB00003135796 911 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970898 1255800.0 142.339 0.788184 6 0.000213623 271.032 1 temp/skin_10_1440_OF.mzML911 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 896 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970897 275327.0 136.477 4.68545 9 0.00137329 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML896 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000221713 100 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970896 288242.0 14.7933 5.66367 7 0.000991821 175.119 1 temp/derm_000092412.mzML100 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00003139700 2478 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970866 336760.0 385.146 0.980755 8 0.000305176 311.164 1 temp/skin_10_60_FH.mzML2478 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 1.0 70356091 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 3.0 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 CCMSLIB00003135796 935 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970858 1320110.0 142.658 0.675586 6 0.000183105 271.032 1 temp/skin_11_720_FH.mzML935 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000205165 331 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970849 130788.0 51.633 0.669581 7 0.000137329 205.097 1 temp/skin_01_0_UB.mzML331 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010108593 168 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970839 179670.0 25.9859 2.20495 5 0.000366211 166.086 1 temp/derm_000092451.mzML168 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00006679657 231 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970802 77860.5 34.6315 0.0 4 0.0 156.077 1 temp/skin_04_30_UB.mzML231 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135796 925 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97078 1410570.0 140.528 1.01338 5 0.000274658 271.032 1 temp/skin_05_240_OF.mzML925 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003138424 2050 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970769 291339.0 312.535 28.984 3 0.00881958 304.3 1 temp/skin_11_0_UB.mzML2050 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006679657 206 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970769 98415.0 31.1616 0.293293 4 4.57764e-05 156.077 1 temp/bld_plt1_11_600_1.mzML206 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 888 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970751 173332.0 135.057 4.89369 8 0.00143433 293.098 1 temp/bld_plt2_11_60_1.mzML888 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970748 1327120.0 16.1286 1.7553 2 0.000640869 365.106 1 temp/skin_01_720_OF.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135796 930 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970746 1437470.0 140.003 1.35117 6 0.000366211 271.032 1 temp/derm_000092453.mzML930 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006678666 278 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970741 124512.0 41.8128 1.71115 6 0.000350952 205.097 1 temp/skin_04_600_UB.mzML278 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00003135796 940 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970738 1430520.0 142.859 1.68897 6 0.000457764 271.032 1 temp/skin_03_600_OF.mzML940 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010145054 92 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970733 112634.0 13.8057 1.25592 7 0.000213623 170.093 1 temp/bld_plt2_09_480_1.mzML92 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00005435779 1353 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970724 219044.0 210.992 4.47721 9 0.00131226 293.098 1 temp/bld_plt1_11_90_1.mzML1353 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 484 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970717 313185.0 74.8693 4.47721 9 0.00131226 293.098 1 temp/bld_plt2_09_0_1.mzML484 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 920 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970708 1631090.0 142.15 0.675586 6 0.000183105 271.032 1 temp/skin_09_480_UB.mzML920 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679971 608 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97067 129108.0 93.5644 0.838723 8 0.000244141 291.086 1 temp/skin_09_720_FH.mzML608 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010114338 2213 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970662 132186.0 345.166 1.84081 9 0.000488281 265.253 1 temp/skin_08_30_FH.mzML2213 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003136000 122 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970631 195064.0 18.2236 0.779823 6 0.000137329 176.103 1 temp/derm_000092442.mzML122 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00003135796 931 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970624 1117760.0 141.828 1.23857 5 0.000335693 271.032 1 temp/skin_09_30_FH.mzML931 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135625 891 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970588 184661.0 139.234 1.15324 7 0.000335693 291.086 1 temp/skin_02_480_UB.mzML891 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435779 1339 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970581 272779.0 210.635 4.16484 8 0.0012207 293.098 1 temp/bld_plt1_03_90_1.mzML1339 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006356283 1704 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97058 236242.0 262.102 83.3442 2 0.0147552 177.055 1 temp/skin_05_120_FH.mzML1704 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003136069 156 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970576 77481.8 23.4593 1.60548 9 0.000335693 209.092 1 temp/bld_plt1_02_0_1.mzML156 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00003135625 680 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970557 179818.0 103.905 0.209681 7 6.10352e-05 291.086 1 temp/skin_03_30_FH.mzML680 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435779 1546 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970555 219150.0 242.51 3.12363 9 0.000915527 293.098 1 temp/bld_plt1_07_120_1.mzML1546 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010145054 120 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970538 238658.0 18.0827 0.448544 7 7.62939e-05 170.092 1 temp/bld_plt1_08_30_1.mzML120 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00000205165 285 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970531 155337.0 43.3228 2.15754 7 0.000442505 205.097 1 temp/skin_05_720_UB.mzML285 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010103106 99 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970505 430366.0 14.7404 3.39832 2 0.00062561 184.095 1 temp/bld_plt2_02_1440_1.mzML99 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00010103106 93 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970495 317771.0 14.1416 3.39832 2 0.00062561 184.095 1 temp/bld_plt1_10_360_1.mzML93 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006679266 1307 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970484 179115.0 205.144 0.714781 3 0.000183105 256.17 1 temp/bld_plt1_10_360_1.mzML1307 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00013655151 221 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.970473 151969.0 34.3199 2.46641 9 0.000579834 235.093 1 temp/bld_plt2_04_720_1.mzML221 1 CCMSLIB00003134732 2334 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970471 101219.0 363.511 2.43906 8 0.000732422 300.29 1 temp/skin_10_720_FH.mzML2334 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 1.0 544310 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) 3.0 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 CCMSLIB00003135796 916 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970449 1258270.0 142.411 1.68897 6 0.000457764 271.032 1 temp/skin_10_1440_UB.mzML916 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000221713 99 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970443 233076.0 14.6159 5.40227 7 0.000946045 175.119 1 temp/derm_000092424.mzML99 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00003135796 943 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970421 1329200.0 142.471 1.35117 7 0.000366211 271.032 1 temp/skin_09_600_FH.mzML943 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 944 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970403 1272840.0 142.097 1.12598 6 0.000305176 271.032 1 temp/skin_11_1440_UB.mzML944 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 944 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97038 1399610.0 143.159 1.35117 6 0.000366211 271.032 1 temp/skin_03_120_FH.mzML944 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 888 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970358 261258.0 139.603 0.112598 5 3.05176e-05 271.032 1 temp/skin_08_60_UB.mzML888 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679266 1327 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970348 188818.0 204.931 0.476521 4 0.00012207 256.17 1 temp/bld_plt2_04_1440_1.mzML1327 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003135796 929 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970313 1422630.0 142.775 1.57637 6 0.000427246 271.032 1 temp/skin_09_720_OF.mzML929 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679657 208 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970293 78176.9 32.1237 0.0 4 0.0 156.077 1 temp/bld_plt2_07_720_1.mzML208 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135796 904 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970278 178492.0 139.645 0.900782 5 0.000244141 271.032 1 temp/skin_05_1440_UB.mzML904 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 913 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97027 105918.0 138.493 0.900782 5 0.000244141 271.032 1 temp/bld_plt2_09_90_1.mzML913 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134732 2374 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970262 210409.0 363.501 3.04882 8 0.000915527 300.29 1 temp/skin_04_600_FH.mzML2374 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 1.0 544310 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) 3.0 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 CCMSLIB00006684613 128 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970231 97340.6 18.8986 0.847357 7 0.000305176 360.15 1 temp/skin_05_240_FH.mzML128 1 LACTULOSE ESI qTof isolated MoNA MoNA:MoNA036769 M+NH4 360.15 0.0 1.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO)O[C@](CO)([C@H]2O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1""" 3.0 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684613 CCMSLIB00008851519 101 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97023 165371.0 15.3324 1.88249 5 0.000305176 162.113 1 temp/bld_plt2_blk_02.mzML101 1 L-Carnitine LC-ESI Orbitrap Commercial Georg Pohnert Muhaiminatul Azizah M+H 162.113 161.105 1.0 541-15-1 10917 C[N+](C)(C)CC(CC(=O)[O-])O 1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 3.0 Positive GNPS-LIBRARY 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00008851519 CCMSLIB00005435779 1166 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970228 316779.0 181.614 4.47721 9 0.00131226 293.098 1 temp/bld_plt1_09_1440_1.mzML1166 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 599 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970221 220348.0 91.0234 4.06072 8 0.00119019 293.098 1 temp/bld_plt2_09_90_1.mzML599 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1155 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970216 503337.0 179.663 0.645492 9 0.00012207 189.112 1 temp/skin_01_120_FH.mzML1155 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00013655151 136 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.970209 286007.0 20.1442 1.81736 10 0.000427246 235.092 1 temp/bld_plt1_11_120_1.mzML136 1 CCMSLIB00006679266 1315 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970197 337593.0 204.78 0.11913 3 3.05176e-05 256.17 1 temp/bld_plt2_09_480_1.mzML1315 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 1561 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970194 150092.0 243.398 2.81127 8 0.000823975 293.098 1 temp/bld_plt1_10_600_1.mzML1561 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1170 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970181 230556.0 181.698 4.47721 8 0.00131226 293.098 1 temp/bld_plt1_trep_10_120_T1.mzML1170 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139700 2467 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970178 608672.0 383.944 0.980755 9 0.000305176 311.164 1 temp/skin_10_480_UB.mzML2467 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 1.0 70356091 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 3.0 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 CCMSLIB00003135625 698 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970165 184263.0 104.529 1.67745 7 0.000488281 291.086 1 temp/skin_11_480_UB.mzML698 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006679971 646 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970139 174247.0 100.136 0.943564 8 0.000274658 291.086 1 temp/skin_05_1440_OF.mzML646 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135796 934 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970098 1508670.0 143.361 0.675586 7 0.000183105 271.032 1 temp/skin_05_1440_FH.mzML934 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000205165 283 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970092 143928.0 42.6098 1.04157 7 0.000213623 205.097 1 temp/skin_05_90_UB.mzML283 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 693 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970067 272889.0 106.32 4.37309 9 0.00128174 293.098 1 temp/bld_plt2_01_1440_1.mzML693 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000216186 162 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970055 581150.0 23.5711 2.47062 2 0.000701904 284.099 1 temp/skin_09_90_OF_20200811221253.mzML162 1 Massbank:KNA00172 L-Tyrosine|(S)-3-(p-Hydroxyphenyl)alanine|(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid|Tyrosine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H] 284.1 0.0 1.0 60-18-4 OC(=O)C(N)Cc(c1)ccc(O)c1 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)/t8-/m0/s1 3.0 Positive MASSBANK 284.1 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:CCMSLIB00000216186 CCMSLIB00005883618 164 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970039 59685.7 24.165 1.31358 9 0.000274658 209.092 1 temp/bld_plt2_03_240_1.mzML164 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00010107223 1159 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970023 786147.0 180.06 0.726179 9 0.000137329 189.112 1 temp/skin_08_90_OF.mzML1159 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000205165 310 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970021 194060.0 47.274 0.967173 7 0.000198364 205.097 1 temp/skin_05_0_OF.mzML310 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 883 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970018 188019.0 135.769 4.47721 8 0.00131226 293.098 1 temp/bld_plt2_03_30_1.mzML883 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 623 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.97001 158223.0 94.1289 1.36293 7 0.000396729 291.086 1 temp/skin_11_240_OF.mzML623 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1448 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.970003 229293.0 226.395 1.24945 8 0.000366211 293.097 1 temp/bld_plt1_05_1440_1.mzML1448 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1357 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969999 224049.0 212.07 4.06072 8 0.00119019 293.098 1 temp/bld_plt1_09_600_1.mzML1357 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 917 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969989 1597170.0 142.056 0.112598 7 3.05176e-05 271.032 1 temp/skin_07_720_UB.mzML917 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 926 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969974 429118.0 140.097 0.562988 6 0.000152588 271.032 1 temp/bld_plt2_trep_10_120_T2.mzML926 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003139989 671 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969916 206504.0 105.927 0.419362 8 0.00012207 291.086 1 temp/skin_02_0_OF.mzML671 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00010107223 1153 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969882 557646.0 180.162 0.0 9 0.0 189.112 1 temp/skin_02_60_OF.mzML1153 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 978 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969841 225072.0 150.931 4.68545 8 0.00137329 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML978 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1448 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969836 180621.0 226.363 3.9566 8 0.00115967 293.098 1 temp/bld_plt1_11_90_1.mzML1448 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 892 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969832 698557.0 140.557 0.112598 6 3.05176e-05 271.032 1 temp/bld_plt1_02_480_1.mzML892 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000578069 610 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969808 108888.0 94.264 24.3198 3 0.00437927 180.066 1 temp/bld_plt1_02_60_1.mzML610 1 HIPPURATE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 180.07 179.058 0.0 495-69-2 464 C1=CC=C(C=C1)C(=O)NCC(=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) 1.0 Positive GNPS-EMBL-MCF 180.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578069 CCMSLIB00003135796 939 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969795 1672980.0 142.677 1.12598 7 0.000305176 271.032 1 temp/skin_04_90_UB.mzML939 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679657 135 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969787 292096.0 20.3072 1.3687 4 0.000213623 156.077 1 temp/skin_03_1440_OF.mzML135 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 890 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969786 136809.0 136.589 4.16484 8 0.0012207 293.098 1 temp/bld_plt2_03_60_1.mzML890 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 912 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969777 325764.0 140.034 0.225195 5 6.10352e-05 271.032 1 temp/bld_plt1_03_360_1.mzML912 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679266 1384 ccms_peak/raw_data/diphen_calcurve_10ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969776 201667.0 204.802 1.66782 3 0.000427246 256.17 1 temp/diphen_calcurve_10ngmL_1.mzML1384 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679971 803 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969769 320809.0 122.352 0.10484 7 3.05176e-05 291.086 1 temp/skin_03_1440_FH.mzML803 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679657 98 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969763 4865860.0 14.5814 0.391058 4 6.10352e-05 156.077 1 temp/skin_01_600_UB.mzML98 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00004719821 127 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969749 266165.0 19.0311 0.227655 2 6.10352e-05 268.104 1 temp/skin_01_1440_FH.mzML127 1 Adenosine ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF002039 [M+H]+ 268.104 0.0 1.0 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 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 3.0 positive MONA 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719821 CCMSLIB00005435779 1348 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969724 250109.0 210.861 4.37309 8 0.00128174 293.098 1 temp/bld_plt1_05_480_1.mzML1348 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138424 2015 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969721 387958.0 316.822 29.1846 3 0.00888062 304.3 1 temp/derm_000092385.mzML2015 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135796 939 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96972 1071890.0 142.11 1.91416 5 0.000518799 271.031 1 temp/skin_11_120_UB.mzML939 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006115149 672 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969718 158163.0 106.242 0.838723 7 0.000244141 291.086 1 temp/skin_09_0_UB.mzML672 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00005435779 899 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969712 217736.0 136.847 4.78957 8 0.00140381 293.098 1 temp/bld_plt2_08_60_1.mzML899 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006366826 899 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96968 178659.0 141.501 13.1049 6 0.0038147 291.086 1 temp/skin_10_60_FH.mzML899 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00006679266 1334 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969678 298689.0 204.907 1.78695 3 0.000457764 256.17 1 temp/skin_04_360_UB.mzML1334 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 1358 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969625 225547.0 211.375 4.58133 8 0.00134277 293.098 1 temp/bld_plt1_05_600_1.mzML1358 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 121 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.969621 455824.0 17.9385 2.14189 11 0.00050354 235.092 1 temp/bld_plt2_07_0_1.mzML121 1 CCMSLIB00003139700 2458 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969612 784625.0 384.521 0.980755 8 0.000305176 311.164 1 temp/skin_10_0_FH.mzML2458 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 1.0 70356091 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 3.0 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 CCMSLIB00003139023 297 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969565 128233.0 45.8122 0.446387 6 9.15527e-05 205.097 1 temp/skin_08_0_FH.mzML297 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00006679657 136 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969564 223027.0 20.1249 1.17317 4 0.000183105 156.077 1 temp/skin_08_360_UB.mzML136 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 606 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96955 264360.0 92.9326 4.26896 9 0.00125122 293.098 1 temp/bld_plt2_02_1440_1.mzML606 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679469 641 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969536 177231.0 97.1275 1.6948 2 0.000305176 180.066 1 temp/bld_plt2_05_90_1.mzML641 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00006679971 923 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969533 217098.0 141.539 0.943564 8 0.000274658 291.086 1 temp/skin_03_600_FH.mzML923 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1452 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969532 188212.0 227.005 3.01951 8 0.00088501 293.098 1 temp/bld_plt1_09_120_1.mzML1452 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679469 615 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969527 179651.0 94.4213 0.93214 3 0.000167847 180.066 1 temp/bld_plt2_05_0_1.mzML615 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010107223 1179 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969504 1017690.0 179.784 0.161373 9 3.05176e-05 189.112 1 temp/skin_03_30_FH.mzML1179 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010145118 1545 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969482 166149.0 242.178 0.104121 6 3.05176e-05 293.098 1 temp/bld_plt1_09_120_1.mzML1545 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135796 956 ccms_peak/raw_data/derm_condition1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96945 638912.0 139.395 0.900782 6 0.000244141 271.032 1 temp/derm_condition1.mzML956 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010103106 99 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969449 309885.0 14.7132 3.56409 2 0.000656128 184.095 1 temp/bld_plt1_10_1440_1.mzML99 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003135796 953 ccms_peak/raw_data/derm_condition2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96943 524846.0 139.054 0.788184 5 0.000213623 271.032 1 temp/derm_condition2.mzML953 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 945 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969424 1326360.0 143.414 0.900782 7 0.000244141 271.032 1 temp/skin_03_90_FH.mzML945 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000205165 274 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969405 115878.0 41.7605 1.78555 7 0.000366211 205.097 1 temp/skin_11_60_OF.mzML274 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003134732 2348 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969382 553924.0 364.317 3.04882 8 0.000915527 300.29 1 temp/skin_10_240_UB.mzML2348 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 1187 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969371 168614.0 182.701 4.78957 8 0.00140381 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML1187 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006356283 1662 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969363 160248.0 261.903 83.6889 2 0.0148163 177.055 1 temp/bld_plt1_08_240_1.mzML1662 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010136744 916 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969352 1458620.0 142.538 0.450391 7 0.00012207 271.032 1 temp/skin_10_720_OF.mzML916 1 sulfamethizole ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 271.032 270.025 1.0 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 """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)""" VACCAVUAMIDAGB-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136744 CCMSLIB00003135796 909 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969342 256559.0 139.47 0.450391 6 0.00012207 271.032 1 temp/bld_plt1_trep_09_120_T3.mzML909 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 917 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969302 186682.0 138.776 4.26896 7 0.00125122 293.098 1 temp/bld_plt2_01_30_1.mzML917 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 280 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969293 195412.0 44.0779 1.33916 6 0.000274658 205.097 1 temp/bld_plt1_09_1440_1.mzML280 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 589 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969212 287277.0 90.5958 3.85248 8 0.00112915 293.098 1 temp/bld_plt2_08_09_1.mzML589 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1330 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.969181 818122.0 203.104 2.58651 12 0.000732422 283.169 1 temp/skin_04_480_FH.mzML1330 1 CCMSLIB00010107223 1169 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969172 783775.0 179.749 0.24206 9 4.57764e-05 189.112 1 temp/skin_05_240_UB.mzML1169 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1153 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969153 708155.0 179.052 0.806865 9 0.000152588 189.112 1 temp/skin_10_600_FH.mzML1153 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 894 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969153 306136.0 140.043 1.80156 5 0.000488281 271.032 1 temp/skin_02_480_OF.mzML894 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005767848 1763 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969121 119457.0 274.203 0.533256 9 0.000152588 286.144 1 temp/skin_02_120_FH.mzML1763 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00003135796 929 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969113 1248370.0 141.529 1.68897 6 0.000457764 271.032 1 temp/skin_11_0_UB.mzML929 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1089 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969112 221744.0 167.447 4.68545 8 0.00137329 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML1089 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1816 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969087 489695.0 282.491 0.146998 7 6.10352e-05 415.211 1 temp/skin_02_90_UB.mzML1816 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135796 925 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96908 1571970.0 142.787 0.562988 7 0.000152588 271.032 1 temp/skin_03_0_FH.mzML925 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 585 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969061 199743.0 89.3916 3.74836 8 0.00109863 293.098 1 temp/bld_plt2_10_240_1.mzML585 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2360 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969061 249580.0 363.377 1.72767 8 0.000518799 300.29 1 temp/skin_02_720_FH.mzML2360 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 1.0 544310 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) 3.0 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 CCMSLIB00006679518 290 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969056 194615.0 43.4653 1.11597 7 0.000228882 205.097 1 temp/skin_02_720_FH.mzML290 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003134732 2347 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96905 241835.0 363.326 2.43906 8 0.000732422 300.29 1 temp/skin_09_480_UB.mzML2347 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 1.0 544310 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) 3.0 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 CCMSLIB00013655151 120 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.969049 402302.0 18.2072 1.62264 10 0.00038147 235.092 1 temp/bld_plt1_11_480_1.mzML120 1 CCMSLIB00005435779 1491 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969026 279906.0 231.785 2.49891 9 0.000732422 293.098 1 temp/bld_plt1_09_360_1.mzML1491 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1325 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969022 143779.0 204.924 0.11913 3 3.05176e-05 256.17 1 temp/bld_plt2_01_1440_1.mzML1325 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003134625 896 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.969007 82651.7 138.637 0.629043 7 0.000183105 291.086 1 temp/skin_03_240_FH.mzML896 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00003140174 1777 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968993 197392.0 275.377 1.91973 9 0.000549316 286.144 1 temp/skin_02_600_FH.mzML1777 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00003134732 2349 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968982 270185.0 364.939 2.64231 8 0.000793457 300.29 1 temp/skin_09_240_UB.mzML2349 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 976 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968972 191167.0 150.388 4.47721 8 0.00131226 293.098 1 temp/bld_plt2_03_720_1.mzML976 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 902 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968958 166211.0 140.082 0.943564 7 0.000274658 291.086 1 temp/skin_05_600_FH.mzML902 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003137232 103 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968944 1765510.0 15.124 6.78802 6 0.00123596 182.081 1 temp/skin_09_0_FH.mzML103 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00013655151 125 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.968926 531059.0 18.7294 2.3366 10 0.000549316 235.093 1 temp/bld_plt2_04_360_1.mzML125 1 CCMSLIB00006679971 634 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96891 229265.0 96.0159 1.15324 7 0.000335693 291.086 1 temp/skin_11_240_FH.mzML634 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679518 288 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968896 133891.0 44.3303 1.19037 7 0.000244141 205.097 1 temp/skin_07_90_OF.mzML288 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006681786 1328 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968887 254480.0 204.759 0.833911 3 0.000213623 256.17 1 temp/bld_plt2_07_720_1.mzML1328 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00010107223 1165 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968882 747343.0 179.857 0.806865 9 0.000152588 189.112 1 temp/skin_08_600_FH.mzML1165 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000221713 123 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968882 802098.0 18.3395 5.05373 7 0.00088501 175.119 1 temp/bld_plt2_trep_09_120_T1.mzML123 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00003135796 961 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968854 1491200.0 147.756 0.900782 6 0.000244141 271.032 1 temp/skin_11_360_UB.mzML961 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 702 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968848 388972.0 108.298 4.26896 9 0.00125122 293.098 1 temp/bld_plt2_08_480_1.mzML702 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 135 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968843 190734.0 20.0341 0.488822 4 7.62939e-05 156.077 1 temp/skin_01_480_UB.mzML135 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010107223 1182 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968834 1179920.0 179.707 0.806865 9 0.000152588 189.112 1 temp/skin_11_120_OF.mzML1182 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000222069 669 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968819 214514.0 103.007 2.72584 8 0.000793457 291.086 1 temp/skin_04_360_OF.mzML669 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00006679971 693 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968785 207879.0 110.678 1.57261 7 0.000457764 291.086 1 temp/skin_04_1440_OF.mzML693 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003137213 112 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968779 1514050.0 16.8192 1.75985 8 0.000320435 182.081 1 temp/skin_07_0_UB.mzML112 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137213 CCMSLIB00006679657 141 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968739 132620.0 21.1827 1.75976 4 0.000274658 156.077 1 temp/skin_07_30_UB.mzML141 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006366909 688 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968726 183499.0 108.12 12.5807 5 0.00366211 291.086 1 temp/skin_09_480_OF.mzML688 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010107223 1184 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968693 767776.0 179.884 0.161373 9 3.05176e-05 189.112 1 temp/skin_03_1440_FH.mzML1184 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1083 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968692 117509.0 165.609 4.68545 6 0.00137329 293.098 1 temp/bld_plt2_11_60_1.mzML1083 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010125664 2599 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968681 143426.0 414.255 1.26556 11 0.000335693 265.253 1 temp/bld_plt1_11_30_1.mzML2599 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00006366867 622 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968675 231855.0 96.5954 13.1049 8 0.0038147 291.086 1 temp/skin_03_240_FH.mzML622 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366867 CCMSLIB00003135796 947 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968658 1396590.0 142.578 0.450391 6 0.00012207 271.032 1 temp/skin_11_240_FH.mzML947 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1144 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96865 740371.0 179.497 0.0806865 9 1.52588e-05 189.112 1 temp/skin_08_1440_OF.mzML1144 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 916 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968647 761891.0 140.498 0.562988 6 0.000152588 271.032 1 temp/skin_05_600_OF.mzML916 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1662 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968601 139956.0 258.769 4.26896 8 0.00125122 293.098 1 temp/bld_plt1_11_0_1.mzML1662 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000221713 96 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968593 3250470.0 14.3913 5.57653 7 0.000976562 175.119 1 temp/skin_10_60_FH.mzML96 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00003140041 135 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968589 86017.8 19.741 2.25283 7 0.000732422 325.113 1 temp/skin_03_1440_FH.mzML135 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00005732453 132 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968581 188677.0 19.6103 0.910619 2 0.000244141 268.104 1 temp/skin_10_1440_OF.mzML132 1 Massbank:EQ330401 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732453 CCMSLIB00003135796 914 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968576 150233.0 139.435 0.788184 5 0.000213623 271.032 1 temp/bld_plt2_trep_09_120_T1.mzML914 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679657 212 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968571 80888.9 32.56 0.488822 4 7.62939e-05 156.077 1 temp/bld_plt2_07_240_1.mzML212 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010107223 1158 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968569 454180.0 180.488 0.0 9 0.0 189.112 1 temp/skin_02_600_FH.mzML1158 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679518 287 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968561 117185.0 43.7726 1.19037 6 0.000244141 205.097 1 temp/skin_10_120_UB.mzML287 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010135391 241 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968529 81408.4 36.4418 0.444132 7 9.15527e-05 206.139 1 temp/skin_04_120_FH.mzML241 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00010125870 2608 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968519 97195.2 416.932 1.3702 7 0.000366211 267.268 1 temp/bld_plt1_02_60_1.mzML2608 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00003135796 935 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968511 153519.0 139.353 0.112598 5 3.05176e-05 271.032 1 temp/bld_plt1_blk_03.mzML935 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006356283 1701 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968506 289376.0 262.077 82.5685 2 0.0146179 177.055 1 temp/skin_05_30_FH.mzML1701 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006679971 631 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968479 233916.0 97.2499 0.943564 7 0.000274658 291.086 1 temp/skin_05_600_OF.mzML631 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 585 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968479 204430.0 90.0529 4.37309 9 0.00128174 293.098 1 temp/bld_plt2_09_0_1.mzML585 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2355 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968454 658372.0 365.389 2.64231 7 0.000793457 300.29 1 temp/skin_10_240_OF.mzML2355 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 1.0 544310 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) 3.0 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 CCMSLIB00010139346 1809 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968429 555865.0 282.53 0.881987 6 0.000366211 415.211 1 temp/skin_08_0_OF.mzML1809 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679971 677 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968418 234615.0 108.058 0.209681 7 6.10352e-05 291.086 1 temp/skin_01_240_UB.mzML677 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135796 916 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968415 202107.0 139.382 0.562988 5 0.000152588 271.032 1 temp/bld_plt1_trep_10_120_T3.mzML916 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1185 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968384 832399.0 179.156 0.887552 9 0.000167847 189.112 1 temp/skin_11_0_FH.mzML1185 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003138424 1988 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968376 300672.0 310.594 29.2849 3 0.00891113 304.3 1 temp/skin_02_480_FH.mzML1988 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010107223 1141 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968367 525218.0 179.743 0.0806865 9 1.52588e-05 189.112 1 temp/skin_04_0_OF.mzML1141 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003139536 1485 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968356 710023.0 232.552 1.57066 20 0.000732422 466.317 1 temp/bld_plt2_01_240_1.mzML1485 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00004684181 597 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968347 198271.0 93.0236 0.314521 9 9.15527e-05 291.086 1 temp/skin_02_90_UB.mzML597 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00010150578 151 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968339 101183.0 22.8418 0.699499 4 0.000152588 218.139 1 temp/bld_plt2_04_0_1.mzML151 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00005435779 1476 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968325 100115.0 230.116 3.12363 7 0.000915527 293.098 1 temp/bld_plt2_07_90_1.mzML1476 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 885 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968319 170305.0 139.154 0.225195 5 6.10352e-05 271.032 1 temp/skin_08_120_OF.mzML885 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000479716 144 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968312 84830.9 21.6123 10.7786 6 0.00161743 150.058 1 temp/bld_plt1_01_360_1.mzML144 1 Methionine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 149.21 149.051 1.0 2899-37-8 6137 """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)""" FFEARJCKVFRZRR-UHFFFAOYSA-N 1.0 Positive GNPS-EMBL-MCF 149.21 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479716 CCMSLIB00010107223 1155 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968305 806486.0 179.617 0.564806 9 0.000106812 189.112 1 temp/skin_10_0_OF.mzML1155 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 915 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968285 570988.0 140.272 0.562988 5 0.000152588 271.032 1 temp/bld_plt2_04_0_1.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1143 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968265 782738.0 179.914 0.726179 9 0.000137329 189.112 1 temp/skin_07_120_FH.mzML1143 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003139989 626 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968251 198553.0 97.8133 0.419362 9 0.00012207 291.086 1 temp/skin_04_480_OF.mzML626 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00010107223 1140 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968231 447552.0 179.625 0.322746 9 6.10352e-05 189.112 1 temp/skin_07_0_FH.mzML1140 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 905 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96822 350383.0 140.018 0.675586 5 0.000183105 271.032 1 temp/skin_08_600_FH.mzML905 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134529 130 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96822 150540.0 19.5704 0.624724 7 0.000183105 293.098 1 temp/skin_07_480_FH.mzML130 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003134732 2361 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968215 250652.0 362.022 2.64231 7 0.000793457 300.29 1 temp/skin_04_480_FH.mzML2361 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 990 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968185 189406.0 152.369 4.37309 7 0.00128174 293.098 1 temp/bld_plt2_03_120_1.mzML990 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 923 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968168 2078990.0 143.554 0.675586 7 0.000183105 271.032 1 temp/skin_10_240_FH.mzML923 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679518 318 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968154 210590.0 49.0441 1.41356 6 0.000289917 205.097 1 temp/skin_10_1440_FH.mzML318 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135796 922 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96814 1025410.0 141.177 1.80156 5 0.000488281 271.032 1 temp/skin_09_480_FH.mzML922 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013655151 118 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.96813 375374.0 17.8675 2.53132 11 0.000595093 235.093 1 temp/bld_plt1_trep_07_120_T2.mzML118 1 CCMSLIB00003135796 922 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968112 139255.0 141.01 1.01338 5 0.000274658 271.032 1 temp/bld_plt2_01_240_1.mzML922 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 875 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968103 270396.0 138.862 1.68897 5 0.000457764 271.032 1 temp/skin_08_240_OF.mzML875 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 817 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968098 215153.0 123.493 4.58133 7 0.00134277 293.098 1 temp/bld_plt2_01_30_1.mzML817 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000222069 671 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968092 162034.0 103.688 2.41132 7 0.000701904 291.086 1 temp/skin_03_0_FH.mzML671 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00005435779 1168 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968089 302262.0 181.334 4.16484 8 0.0012207 293.098 1 temp/bld_plt1_09_120_1.mzML1168 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435780 122 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968082 3368310.0 18.0101 2.51828 11 0.000793457 315.08 1 temp/bld_plt2_trep_10_120_T3.mzML122 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010107223 1163 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96807 1010980.0 180.042 0.24206 9 4.57764e-05 189.112 1 temp/skin_09_600_OF.mzML1163 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006112909 701 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968067 115035.0 108.659 1.78229 8 0.000518799 291.087 1 temp/skin_09_0_OF.mzML701 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00005435780 121 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968066 2715130.0 17.699 3.19628 12 0.00100708 315.08 1 temp/bld_plt2_03_240_1.mzML121 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006679266 1344 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968029 321608.0 205.729 1.07217 3 0.000274658 256.17 1 temp/skin_11_600_FH.mzML1344 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005435779 1154 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968011 396528.0 180.618 3.9566 9 0.00115967 293.098 1 temp/bld_plt1_02_600_1.mzML1154 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010103106 102 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.968009 378020.0 15.0842 3.14966 2 0.000579834 184.095 1 temp/bld_plt2_trep_10_120_T3.mzML102 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006679518 280 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967993 121289.0 42.9234 1.41356 6 0.000289917 205.097 1 temp/bld_plt1_10_600_1.mzML280 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138424 2047 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967988 136488.0 314.468 29.8867 3 0.00909424 304.3 1 temp/skin_11_360_UB.mzML2047 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010103106 97 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967978 235322.0 14.4519 2.90101 2 0.000534058 184.095 1 temp/bld_plt1_04_600_1.mzML97 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00000216186 150 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967976 295976.0 22.6994 4.18932 2 0.00119019 284.099 1 temp/skin_09_1440_FH.mzML150 1 Massbank:KNA00172 L-Tyrosine|(S)-3-(p-Hydroxyphenyl)alanine|(S)-2-Amino-3-(p-hydroxyphenyl)propionic acid|Tyrosine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H] 284.1 0.0 1.0 60-18-4 OC(=O)C(N)Cc(c1)ccc(O)c1 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)/t8-/m0/s1 3.0 Positive MASSBANK 284.1 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:CCMSLIB00000216186 CCMSLIB00013654421 1334 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.967975 679888.0 202.793 3.12537 12 0.00088501 283.169 1 temp/skin_11_0_OF.mzML1334 1 CCMSLIB00003136528 2440 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967957 63511.4 388.405 2.60712 12 0.000701904 269.227 1 temp/bld_plt1_trep_09_120_T3.mzML2440 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00003136870 2240 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967899 110844.0 344.204 0.215472 11 6.10352e-05 283.263 1 temp/skin_08_600_UB.mzML2240 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005435779 705 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967852 223533.0 107.785 4.16484 8 0.0012207 293.098 1 temp/bld_plt2_09_480_1.mzML705 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 663 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96784 206695.0 104.754 0.629043 8 0.000183105 291.086 1 temp/skin_02_600_OF.mzML663 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00010107223 1166 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967819 942658.0 180.217 0.726179 9 0.000137329 189.112 1 temp/skin_04_60_UB.mzML1166 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006356283 1708 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967808 151545.0 261.609 82.6547 2 0.0146332 177.055 1 temp/diphen_calcurve_25ngmL_2_1.mzML1708 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010107223 1169 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967803 1061840.0 181.111 0.24206 9 4.57764e-05 189.112 1 temp/skin_09_1440_OF.mzML1169 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679971 795 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967799 242042.0 122.72 0.0 7 0.0 291.086 1 temp/skin_03_1440_OF.mzML795 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00000205165 277 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967783 152244.0 41.7808 1.33916 7 0.000274658 205.097 1 temp/skin_11_90_FH.mzML277 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 1357 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967781 223474.0 211.31 4.06072 8 0.00119019 293.098 1 temp/bld_plt1_01_600_1.mzML1357 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1625 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967733 174778.0 256.454 3.9566 8 0.00115967 293.098 1 temp/bld_plt1_08_600_1.mzML1625 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1478 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967706 248127.0 232.355 2.49891 9 0.000732422 293.098 1 temp/bld_plt1_03_360_1.mzML1478 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006115149 686 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967691 259903.0 107.43 0.524202 7 0.000152588 291.086 1 temp/skin_09_600_UB.mzML686 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00003135796 911 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967681 344959.0 139.668 0.450391 5 0.00012207 271.032 1 temp/skin_08_360_FH.mzML911 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 991 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967666 194448.0 154.015 4.68545 7 0.00137329 293.098 1 temp/bld_plt2_10_30_1.mzML991 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 140 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967639 279602.0 20.9588 0.684352 4 0.000106812 156.077 1 temp/skin_10_600_UB.mzML140 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 884 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967639 293057.0 135.646 4.37309 8 0.00128174 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML884 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006112909 573 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967605 143154.0 87.6976 0.10484 8 3.05176e-05 291.086 1 temp/skin_03_60_OF.mzML573 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00003135796 913 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967597 517899.0 139.52 0.0 6 0.0 271.032 1 temp/bld_plt2_02_1440_1.mzML913 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000205165 276 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967593 133019.0 42.6577 0.669581 7 0.000137329 205.097 1 temp/skin_05_30_FH.mzML276 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010107223 1160 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967589 948131.0 179.803 0.24206 9 4.57764e-05 189.112 1 temp/skin_04_240_FH.mzML1160 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003139989 918 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967577 160444.0 140.532 1.0484 9 0.000305176 291.086 1 temp/skin_03_360_UB.mzML918 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00010103106 100 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967575 151723.0 14.8092 3.72986 3 0.000686646 184.095 1 temp/bld_plt1_trep_09_120_T3.mzML100 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006679469 604 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96756 217431.0 94.0798 1.86428 2 0.000335693 180.066 1 temp/bld_plt1_10_360_1.mzML604 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00006679469 624 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967557 170971.0 95.5782 1.52532 2 0.000274658 180.066 1 temp/bld_plt1_10_600_1.mzML624 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003135796 917 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967533 2005180.0 144.063 0.788184 7 0.000213623 271.032 1 temp/skin_09_0_UB.mzML917 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435780 129 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96753 2212590.0 19.1629 2.61514 12 0.000823975 315.08 1 temp/bld_plt2_05_360_1.mzML129 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005464314 126 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967511 198518.0 18.9147 0.45531 3 0.00012207 268.104 1 temp/skin_04_30_OF.mzML126 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00005435779 805 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967504 145444.0 121.851 4.06072 7 0.00119019 293.098 1 temp/bld_plt2_05_90_1.mzML805 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1172 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967501 857926.0 180.288 0.24206 9 4.57764e-05 189.112 1 temp/skin_07_240_UB.mzML1172 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005464298 140 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967499 249070.0 20.646 0.488822 5 7.62939e-05 156.077 1 temp/skin_11_30_FH.mzML140 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00000223785 1326 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967494 278641.0 206.024 0.357391 2 9.15527e-05 256.17 1 temp/bld_plt2_02_720_1.mzML1326 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00010114542 2644 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967487 129874.0 418.255 1.14183 6 0.000305176 267.268 1 temp/bld_plt1_07_30_1.mzML2644 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00006679518 412 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967444 260965.0 63.8369 1.04157 6 0.000213623 205.097 1 temp/skin_10_600_UB.mzML412 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679971 691 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967428 193528.0 109.73 0.838723 8 0.000244141 291.086 1 temp/skin_05_240_FH.mzML691 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005464298 141 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967423 181126.0 20.6814 0.684352 5 0.000106812 156.077 1 temp/skin_10_360_FH.mzML141 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00006681786 1335 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967408 153939.0 205.938 0.357391 4 9.15527e-05 256.17 1 temp/bld_plt2_08_60_1.mzML1335 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00006679469 622 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967388 168411.0 96.1264 1.61006 2 0.000289917 180.066 1 temp/bld_plt1_02_0_1.mzML622 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00005435779 1159 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967332 358417.0 180.585 4.37309 9 0.00128174 293.098 1 temp/bld_plt1_01_60_1.mzML1159 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2362 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967316 210676.0 364.155 1.93092 8 0.000579834 300.29 1 temp/skin_04_1440_UB.mzML2362 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 1.0 544310 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) 3.0 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 CCMSLIB00003135625 653 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967301 215614.0 98.7668 0.209681 7 6.10352e-05 291.086 1 temp/skin_11_1440_UB.mzML653 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003140174 1779 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9673 133265.0 276.321 3.41285 8 0.000976562 286.144 1 temp/bld_plt2_trep_10_120_T2.mzML1779 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00010107223 1148 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967286 511159.0 179.468 1.04892 9 0.000198364 189.112 1 temp/skin_02_120_FH.mzML1148 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1360 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967284 295334.0 212.125 4.06072 8 0.00119019 293.098 1 temp/bld_plt1_07_120_1.mzML1360 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 495 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967273 239158.0 76.0903 3.74836 7 0.00109863 293.098 1 temp/bld_plt2_03_240_1.mzML495 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000222459 418 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967256 127842.0 64.4659 3.49668 7 0.000717163 205.097 1 temp/skin_03_720_FH.mzML418 1 Massbank:PB006082 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000222459 CCMSLIB00005877199 1234 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967251 349566.0 192.388 2.04315 6 0.000854492 418.223 1 temp/bld_plt1_05_60_1.mzML1234 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00003135796 911 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967232 396874.0 139.449 1.68897 5 0.000457764 271.032 1 temp/skin_03_60_FH.mzML911 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010145054 89 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967218 125283.0 13.5856 1.34563 6 0.000228882 170.093 1 temp/bld_plt2_04_1440_1.mzML89 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00003139700 2456 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967217 485765.0 382.541 1.56921 9 0.000488281 311.164 1 temp/skin_10_0_UB.mzML2456 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 1.0 70356091 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 3.0 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 CCMSLIB00010107223 1182 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967213 1451070.0 179.973 1.2103 9 0.000228882 189.112 1 temp/skin_07_360_UB.mzML1182 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010150578 147 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967201 173693.0 22.0196 0.4197 5 9.15527e-05 218.139 1 temp/bld_plt1_10_360_1.mzML147 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003136069 154 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967171 72244.0 23.0805 1.60548 9 0.000335693 209.092 1 temp/bld_plt2_10_240_1.mzML154 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00006679518 286 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96717 132385.0 43.8151 1.93435 6 0.000396729 205.097 1 temp/bld_plt2_09_240_1.mzML286 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010107223 1152 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967149 631151.0 179.883 1.53304 9 0.000289917 189.112 1 temp/skin_08_120_OF.mzML1152 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 914 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967145 754364.0 140.335 0.450391 6 0.00012207 271.032 1 temp/bld_plt2_03_30_1.mzML914 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003139989 679 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96714 168343.0 105.13 0.524202 8 0.000152588 291.086 1 temp/skin_11_90_UB.mzML679 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00004684181 929 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96713 263715.0 142.616 2.09681 7 0.000610352 291.087 1 temp/skin_09_90_OF_20200811221253.mzML929 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00005435780 125 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967119 3053280.0 18.2267 2.90571 12 0.000915527 315.08 1 temp/bld_plt2_02_30_1.mzML125 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010107223 1168 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967073 714172.0 180.24 0.403433 9 7.62939e-05 189.112 1 temp/skin_05_90_FH.mzML1168 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 972 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967065 1655920.0 148.336 0.225195 6 6.10352e-05 271.032 1 temp/skin_07_360_UB.mzML972 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006366867 579 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967064 143174.0 92.1919 13.2097 7 0.00384521 291.086 1 temp/skin_08_1440_UB.mzML579 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366867 CCMSLIB00003138966 1143 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967057 2603340.0 179.049 2.76456 6 0.000473022 171.102 1 temp/skin_01_0_OF.mzML1143 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006681325 132 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96703 199350.0 19.2007 0.0852185 9 1.52588e-05 179.055 1 temp/skin_09_720_OF.mzML132 1 """GLUCONO-1,5-LACTONE""" ESI qTof isolated MoNA MoNA:MoNA032318 M+H 179.055 0.0 1.0 C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O """InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1""" 3.0 positive MONA 179.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H10O6 PHOQVHQSTUBQQK-SQOUGZDYSA-N PHOQVHQSTUBQQK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681325 CCMSLIB00010103106 95 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967024 182488.0 14.4302 2.98389 2 0.000549316 184.095 1 temp/bld_plt1_03_480_1.mzML95 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006356283 1677 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967023 87705.4 263.049 83.0856 2 0.0147095 177.055 1 temp/bld_plt1_04_60_1.mzML1677 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010107223 1184 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967014 817930.0 179.835 1.37167 9 0.000259399 189.112 1 temp/skin_11_60_OF.mzML1184 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135625 719 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967012 174761.0 112.946 0.209681 7 6.10352e-05 291.086 1 temp/skin_07_240_OF.mzML719 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435779 1452 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967008 183035.0 226.547 3.01951 7 0.00088501 293.098 1 temp/bld_plt1_05_600_1.mzML1452 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767848 1796 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.967003 170982.0 277.325 0.533256 9 0.000152588 286.144 1 temp/skin_04_240_FH.mzML1796 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00010107223 1186 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966996 1088210.0 179.848 0.484119 9 9.15527e-05 189.112 1 temp/skin_03_120_FH.mzML1186 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010103106 97 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966972 287655.0 14.511 3.14966 2 0.000579834 184.095 1 temp/bld_plt1_10_60_1.mzML97 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00010107223 1169 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966968 1103630.0 179.124 1.12961 9 0.000213623 189.112 1 temp/skin_09_120_UB.mzML1169 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1171 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966967 1001600.0 179.615 0.161373 9 3.05176e-05 189.112 1 temp/skin_03_240_UB.mzML1171 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000221713 98 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966958 6875990.0 14.5121 5.83793 7 0.00102234 175.119 1 temp/skin_01_60_FH.mzML98 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00006679469 629 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966943 200888.0 96.3272 1.52532 2 0.000274658 180.066 1 temp/bld_plt1_09_120_1.mzML629 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00005435779 1393 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966935 217257.0 217.434 3.64424 9 0.00106812 293.098 1 temp/bld_plt1_04_600_1.mzML1393 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1443 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966933 174367.0 225.916 3.22775 7 0.000946045 293.098 1 temp/bld_plt1_05_480_1.mzML1443 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010113123 2495 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966913 1709250.0 388.523 1.25761 7 0.000366211 291.195 1 temp/skin_07_360_FH.mzML2495 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00010107223 1155 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966905 584283.0 179.116 0.403433 9 7.62939e-05 189.112 1 temp/skin_09_30_OF.mzML1155 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135625 696 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966887 215704.0 107.584 0.943564 7 0.000274658 291.086 1 temp/skin_04_0_UB.mzML696 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00000205165 282 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966879 87453.0 43.1628 1.71115 7 0.000350952 205.097 1 temp/skin_01_480_UB.mzML282 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005435779 1397 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966863 294019.0 216.686 3.64424 8 0.00106812 293.098 1 temp/bld_plt1_09_360_1.mzML1397 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135625 596 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966856 195283.0 94.5831 0.524202 7 0.000152588 291.086 1 temp/skin_01_360_FH.mzML596 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00000222069 681 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966851 210772.0 104.857 3.45972 7 0.00100708 291.086 1 temp/skin_03_120_OF.mzML681 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00005435779 891 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966848 175799.0 135.905 4.37309 7 0.00128174 293.098 1 temp/bld_plt2_04_360_1.mzML891 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000841613 1506 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966843 104538.0 236.567 1.90598 5 0.000366211 192.138 1 temp/bld_plt2_trep_07_120_T2.mzML1506 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00006679657 101 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966842 386983.0 15.0598 0.782116 4 0.00012207 156.077 1 temp/derm_000092374.mzML101 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 1435 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966805 303092.0 226.13 3.22775 8 0.000946045 293.098 1 temp/bld_plt1_10_1440_1.mzML1435 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000221713 100 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966777 3262230.0 15.0079 5.05373 7 0.00088501 175.119 1 temp/skin_01_30_OF.mzML100 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00005435779 887 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966772 118145.0 135.679 4.26896 8 0.00125122 293.098 1 temp/bld_plt2_02_720_1.mzML887 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1825 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966771 1064370.0 282.403 0.220497 6 9.15527e-05 415.211 1 temp/skin_09_240_OF.mzML1825 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010150578 161 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966767 88103.5 23.9645 1.60885 5 0.000350952 218.139 1 temp/bld_plt2_05_30_1.mzML161 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010107223 1166 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966746 605066.0 179.682 0.968238 9 0.000183105 189.112 1 temp/skin_05_120_FH.mzML1166 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010103106 96 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966742 269864.0 14.5094 3.56409 2 0.000656128 184.095 1 temp/bld_plt1_02_600_1.mzML96 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00010133244 138 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966735 231676.0 20.6528 0.259593 9 6.10352e-05 235.119 1 temp/skin_10_600_UB.mzML138 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005435780 126 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966733 2645770.0 18.9453 2.61514 11 0.000823975 315.08 1 temp/bld_plt2_04_90_1.mzML126 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006356283 1673 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966713 211144.0 263.175 83.7751 2 0.0148315 177.055 1 temp/bld_plt1_05_60_1.mzML1673 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966706 1003700.0 16.05 0.752272 2 0.000274658 365.105 1 temp/skin_03_1440_FH.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00006679657 135 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966701 149633.0 20.1863 0.87988 4 0.000137329 156.077 1 temp/skin_01_0_OF.mzML135 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679657 237 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966685 137935.0 35.2524 0.0977645 4 1.52588e-05 156.077 1 temp/skin_03_360_UB.mzML237 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135796 952 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966674 4240430.0 146.02 1.35117 7 0.000366211 271.032 1 temp/skin_03_600_FH.mzML952 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010113123 2514 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966663 23253300.0 388.907 0.524006 6 0.000152588 291.195 1 temp/skin_07_0_UB.mzML2514 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00010107223 1145 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966655 690637.0 179.236 0.484119 9 9.15527e-05 189.112 1 temp/skin_09_90_UB.mzML1145 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1169 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966651 776191.0 179.592 1.04892 9 0.000198364 189.112 1 temp/skin_03_720_UB.mzML1169 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 917 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966635 208315.0 139.686 0.562988 5 0.000152588 271.032 1 temp/bld_plt2_03_1440_1.mzML917 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134625 693 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966606 208941.0 107.912 0.838723 8 0.000244141 291.086 1 temp/skin_05_240_UB.mzML693 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00003136000 308 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966597 44827.5 46.4024 0.086647 6 1.52588e-05 176.103 1 temp/skin_07_120_UB.mzML308 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00006679518 323 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966596 159576.0 50.2328 1.33916 7 0.000274658 205.097 1 temp/skin_10_0_UB.mzML323 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003136269 273 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966579 82400.6 41.1661 1.04157 7 0.000213623 205.097 1 temp/skin_02_1440_OF.mzML273 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003136269 CCMSLIB00010107223 1183 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966576 974337.0 180.274 0.0806865 9 1.52588e-05 189.112 1 temp/skin_11_30_UB.mzML1183 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003134732 2378 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966569 279958.0 362.981 2.94719 8 0.00088501 300.29 1 temp/skin_01_600_OF.mzML2378 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 1351 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96656 253858.0 210.984 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_07_600_1.mzML1351 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 648 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966526 186571.0 100.959 1.57261 7 0.000457764 291.086 1 temp/skin_10_120_FH.mzML648 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679971 664 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966501 227034.0 106.119 0.733883 8 0.000213623 291.086 1 temp/skin_01_720_FH.mzML664 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1257 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966488 251291.0 195.721 4.99781 7 0.00146484 293.098 1 temp/bld_plt1_11_90_1.mzML1257 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1152 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966478 588671.0 180.275 0.806865 9 0.000152588 189.112 1 temp/skin_01_360_UB.mzML1152 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010113123 2497 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966461 4302120.0 387.577 1.36242 6 0.000396729 291.195 1 temp/skin_07_240_FH.mzML2497 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00000221713 104 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966444 7597900.0 15.3678 5.66367 7 0.000991821 175.119 1 temp/skin_01_720_OF.mzML104 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00006679850 629 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966411 270327.0 98.3109 0.10484 9 3.05176e-05 291.086 1 temp/skin_01_60_FH.mzML629 1 CATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037720 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679850 CCMSLIB00006681786 1316 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966403 174792.0 205.445 0.714781 3 0.000183105 256.17 1 temp/bld_plt1_08_600_1.mzML1316 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00006678666 281 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966399 114510.0 43.1915 1.63675 6 0.000335693 205.097 1 temp/bld_plt1_trep_09_120_T1.mzML281 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00005732453 154 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966376 366131.0 22.622 0.227655 2 6.10352e-05 268.104 1 temp/skin_04_0_UB.mzML154 1 Massbank:EQ330401 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732453 CCMSLIB00006115149 620 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966367 176130.0 94.1861 0.733883 7 0.000213623 291.086 1 temp/skin_09_600_FH.mzML620 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00006679518 311 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966364 209704.0 47.1745 1.48796 6 0.000305176 205.097 1 temp/skin_04_60_UB.mzML311 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 348 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966359 150821.0 53.3671 1.26476 6 0.000259399 205.097 1 temp/skin_07_120_OF.mzML348 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003136000 105 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966354 534201.0 15.6656 0.259941 6 4.57764e-05 176.103 1 temp/derm_000092416.mzML105 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00010125664 2261 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966349 47223.3 345.13 1.49566 9 0.000396729 265.253 1 temp/skin_11_720_UB.mzML2261 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010139346 1837 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966331 1215370.0 282.965 0.66149 6 0.000274658 415.212 1 temp/skin_07_360_OF.mzML1837 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135796 911 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96631 280069.0 138.992 0.675586 6 0.000183105 271.032 1 temp/bld_plt2_01_1440_1.mzML911 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134732 2333 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966308 228505.0 364.613 1.42278 8 0.000427246 300.289 1 temp/skin_02_480_FH.mzML2333 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 1.0 544310 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) 3.0 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 CCMSLIB00010107223 1172 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966287 900595.0 179.408 0.564806 9 0.000106812 189.112 1 temp/skin_03_60_FH.mzML1172 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1166 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966285 871325.0 180.126 0.484119 9 9.15527e-05 189.112 1 temp/skin_07_720_OF.mzML1166 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679469 613 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966271 194827.0 93.9901 1.18636 2 0.000213623 180.066 1 temp/bld_plt1_trep_09_120_T1.mzML613 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003135796 913 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966259 513367.0 139.785 0.225195 5 6.10352e-05 271.032 1 temp/bld_plt1_08_240_1.mzML913 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 944 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966251 1271270.0 142.206 1.23857 5 0.000335693 271.032 1 temp/skin_11_90_FH.mzML944 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135625 886 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966235 109938.0 137.548 1.67745 6 0.000488281 291.086 1 temp/skin_02_720_FH.mzML886 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006681786 1325 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966197 306360.0 205.519 1.31043 3 0.000335693 256.17 1 temp/skin_10_600_FH.mzML1325 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00005435779 1352 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966182 207597.0 211.125 4.68545 8 0.00137329 293.098 1 temp/bld_plt1_02_0_1.mzML1352 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435780 188 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966154 162538.0 28.8145 3.00256 11 0.000946045 315.08 1 temp/bld_plt1_08_30_1.mzML188 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135796 939 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966149 1187570.0 142.253 0.450391 5 0.00012207 271.032 1 temp/skin_11_60_OF.mzML939 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435780 122 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966139 2440670.0 18.0257 2.90571 12 0.000915527 315.08 1 temp/bld_plt2_02_720_1.mzML122 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005435779 1071 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966117 144092.0 166.238 4.99781 8 0.00146484 293.098 1 temp/bld_plt2_08_360_1.mzML1071 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000221713 97 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966086 2930380.0 14.4545 5.31513 7 0.000930786 175.119 1 temp/skin_10_0_FH.mzML97 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00006679971 642 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966077 240111.0 99.2706 0.10484 8 3.05176e-05 291.086 1 temp/skin_05_1440_UB.mzML642 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010139346 1806 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966066 566005.0 282.875 0.146998 6 6.10352e-05 415.211 1 temp/skin_01_90_OF.mzML1806 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010107223 1155 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966057 1006780.0 180.365 1.29098 9 0.000244141 189.112 1 temp/skin_07_600_FH.mzML1155 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679518 287 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966039 180603.0 43.1837 1.19037 6 0.000244141 205.097 1 temp/skin_11_90_OF.mzML287 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010107223 1174 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966031 713705.0 179.573 1.12961 9 0.000213623 189.112 1 temp/skin_04_600_UB.mzML1174 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006115149 697 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96602 171025.0 107.634 0.524202 7 0.000152588 291.086 1 temp/skin_09_720_OF.mzML697 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00006683813 135 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966018 600518.0 19.8945 3.76238 6 0.000564575 150.059 1 temp/skin_05_720_FH.mzML135 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA032716 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006683813 CCMSLIB00010139346 1823 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.966014 1516580.0 282.503 0.440994 6 0.000183105 415.211 1 temp/skin_02_1440_OF.mzML1823 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010103106 109 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965999 249767.0 16.2624 3.64698 2 0.000671387 184.095 1 temp/bld_plt2_09_480_1.mzML109 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003138424 2041 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965991 355198.0 312.435 29.7864 3 0.00906372 304.3 1 temp/skin_11_600_UB.mzML2041 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006679469 622 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965969 91318.3 96.111 1.61006 2 0.000289917 180.066 1 temp/bld_plt2_01_480_1.mzML622 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003136069 160 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965955 81675.6 24.4417 0.364882 9 7.62939e-05 209.092 1 temp/bld_plt2_03_30_1.mzML160 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00003135625 663 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965954 116776.0 105.704 0.733883 7 0.000213623 291.086 1 temp/skin_10_360_UB.mzML663 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006112902 611 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965949 284545.0 95.6895 0.733883 8 0.000213623 291.086 1 temp/skin_01_120_FH.mzML611 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112902 CCMSLIB00005435779 1546 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965935 176166.0 242.554 3.12363 8 0.000915527 293.098 1 temp/bld_plt1_09_1440_1.mzML1546 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 789 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96593 238553.0 120.569 4.37309 9 0.00128174 293.098 1 temp/bld_plt2_04_360_1.mzML789 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 204 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965926 49653.3 30.8652 0.488822 4 7.62939e-05 156.077 1 temp/bld_plt2_03_1440_1.mzML204 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679657 133 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965923 156245.0 19.7225 0.293293 4 4.57764e-05 156.077 1 temp/skin_07_1440_FH.mzML133 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005464298 144 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965909 141517.0 21.449 1.662 5 0.000259399 156.077 1 temp/skin_08_0_FH.mzML144 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00005732078 125 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965906 273259.0 18.4792 0.796792 3 0.000213623 268.104 1 temp/skin_05_60_FH.mzML125 1 Massbank:EQ330402 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732078 CCMSLIB00010139346 1886 ccms_peak/raw_data/skin_blank_27.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965901 455030.0 281.432 0.955486 7 0.000396729 415.212 1 temp/skin_blank_27.mzML1886 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1797 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9659 878736.0 283.188 0.293996 6 0.00012207 415.211 1 temp/skin_08_90_FH.mzML1797 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 597 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965877 152565.0 90.9262 4.26896 7 0.00125122 293.098 1 temp/bld_plt2_trep_09_120_T3.mzML597 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136000 117 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965868 120769.0 17.6029 0.606529 6 0.000106812 176.103 1 temp/derm_000092382.mzML117 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00003135498 1465 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965852 168141.0 228.747 0.520604 7 0.000152588 293.098 1 temp/bld_plt1_07_240_1.mzML1465 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00006679469 641 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965838 172109.0 98.0298 1.18636 2 0.000213623 180.066 1 temp/bld_plt1_trep_09_120_T2.mzML641 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003135796 962 ccms_peak/raw_data/skin_blank_28.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965837 128988.0 141.324 0.112598 5 3.05176e-05 271.032 1 temp/skin_blank_28.mzML962 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679971 710 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965836 218255.0 108.71 1.15324 8 0.000335693 291.086 1 temp/skin_09_360_OF.mzML710 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 801 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965836 170017.0 123.839 4.26896 7 0.00125122 293.098 1 temp/bld_plt2_07_0_1.mzML801 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1625 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965826 179073.0 255.858 3.54012 7 0.0010376 293.098 1 temp/bld_plt1_10_60_1.mzML1625 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1519 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965818 237406.0 241.393 3.01951 8 0.00088501 293.098 1 temp/bld_plt1_09_60_1.mzML1519 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137498 301 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965816 64988.8 45.2176 0.174268 7 3.05176e-05 175.119 1 temp/skin_08_600_FH.mzML301 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00003135796 962 ccms_peak/raw_data/skin_blank_15.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965812 227757.0 141.555 0.450391 5 0.00012207 271.032 1 temp/skin_blank_15.mzML962 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003139023 289 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965804 119593.0 44.1927 1.11597 6 0.000228882 205.097 1 temp/bld_plt1_trep_10_120_T1.mzML289 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00006680056 1484 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965798 544042.0 232.226 0.523552 21 0.000244141 466.316 1 temp/bld_plt1_01_360_1.mzML1484 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680056 CCMSLIB00000207571 1528 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965795 68154.4 235.63 1.82656 2 0.000350952 192.138 1 temp/derm_000092456.mzML1528 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00003137325 1747 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965784 28934.1 276.577 22.9774 6 0.00471497 205.195 1 temp/bld_plt1_10_1440_1.mzML1747 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.2 222.198 1.0 515695 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 3.0 Positive GNPS-NIST14-MATCHES 205.2 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:CCMSLIB00003137325 CCMSLIB00006679657 100 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965776 250445.0 14.7678 0.782116 4 0.00012207 156.077 1 temp/derm_000092424.mzML100 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679266 1317 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965754 201741.0 205.428 0.953041 3 0.000244141 256.17 1 temp/skin_02_120_FH.mzML1317 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679971 593 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965745 253078.0 89.1393 1.36293 8 0.000396729 291.086 1 temp/skin_11_480_UB.mzML593 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1539 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965743 198215.0 241.613 3.22775 8 0.000946045 293.098 1 temp/bld_plt1_07_600_1.mzML1539 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134632 2473 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965742 482719.0 382.603 2.54996 8 0.000793457 311.165 1 temp/skin_10_720_UB.mzML2473 1 Spectral Match to Avobenzone from NIST14 ESI IT-FT/ion trap with FTMS Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt M+H 311.164 0.0 1.0 70356091 3.0 Positive GNPS-NIST14-MATCHES 311.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134632 CCMSLIB00003138424 2041 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965733 271090.0 314.317 30.5887 3 0.00930786 304.3 1 temp/skin_08_720_UB.mzML2041 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005720266 2473 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965726 10797300.0 387.39 0.209602 7 6.10352e-05 291.195 1 temp/skin_07_30_UB.mzML2473 1 Octinoxate LC-ESI Orbitrap Commercial Daniel Petras Ralph Torres M+H 291.195 291.195 1.0 CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720266 CCMSLIB00003137706 132 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965715 183284.0 19.4549 0.682964 4 0.000183105 268.104 1 temp/skin_08_30_UB.mzML132 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.104 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137706 CCMSLIB00006356283 1661 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965705 118588.0 262.727 83.1718 2 0.0147247 177.055 1 temp/bld_plt1_10_1440_1.mzML1661 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010107223 1142 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96568 683678.0 179.673 0.887552 9 0.000167847 189.112 1 temp/skin_09_60_UB.mzML1142 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 813 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965675 121858.0 123.996 3.9566 9 0.00115967 293.098 1 temp/bld_plt2_trep_09_120_T1.mzML813 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678666 289 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965662 142813.0 44.1728 1.48796 6 0.000305176 205.097 1 temp/skin_03_90_FH.mzML289 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006679971 686 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965661 200203.0 105.303 0.419362 8 0.00012207 291.086 1 temp/skin_03_240_OF.mzML686 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00000207587 1933 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965639 109970.0 299.381 0.73268 2 0.000167847 229.086 1 temp/skin_10_600_FH.mzML1933 1 Massbank:EA023003 Benzophenone-3|2-Hydroxy-4-methoxybenzophenone|(2-hydroxy-4-methoxy-phenyl)-phenyl-methanone ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 229.086 0.0 1.0 131-57-7 c1(C(c2ccccc2)=O)c(cc(OC)cc1)O 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207587 CCMSLIB00005435780 133 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965632 2064360.0 19.6884 2.61514 12 0.000823975 315.08 1 temp/bld_plt2_09_480_1.mzML133 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006679469 641 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965611 238021.0 97.3929 1.18636 2 0.000213623 180.066 1 temp/bld_plt2_trep_10_120_T3.mzML641 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003134732 2364 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965609 294553.0 363.611 2.03255 8 0.000610352 300.29 1 temp/skin_04_60_FH.mzML2364 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 805 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9656 203872.0 123.316 4.68545 8 0.00137329 293.098 1 temp/bld_plt2_08_0_1.mzML805 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000223091 892 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965581 54783.1 137.557 1.36292 4 0.000396729 291.087 1 temp/skin_10_720_UB.mzML892 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00010107223 1164 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965574 795796.0 180.625 0.403433 9 7.62939e-05 189.112 1 temp/skin_05_60_OF.mzML1164 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 932 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965564 2103790.0 144.374 1.01338 7 0.000274658 271.032 1 temp/skin_03_30_UB.mzML932 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 690 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96555 156661.0 106.215 4.26896 8 0.00125122 293.098 1 temp/bld_plt2_04_0_1.mzML690 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435780 118 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965538 2034210.0 17.6652 3.68056 12 0.00115967 315.08 1 temp/bld_plt2_03_720_1.mzML118 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003137232 110 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965532 81812.9 16.6219 7.62604 6 0.00138855 182.081 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML110 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00010107223 1141 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965523 559290.0 179.793 0.806865 9 0.000152588 189.112 1 temp/skin_07_60_OF.mzML1141 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 895 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965517 151654.0 138.426 0.337793 5 9.15527e-05 271.032 1 temp/bld_plt1_07_120_1.mzML895 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1174 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965499 691590.0 179.967 0.0806865 9 1.52588e-05 189.112 1 temp/skin_09_720_OF.mzML1174 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679657 144 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965484 170519.0 21.0144 0.391058 4 6.10352e-05 156.077 1 temp/skin_11_0_FH.mzML144 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003139542 1157 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965479 808621.0 178.761 0.645492 9 0.00012207 189.112 1 temp/skin_03_30_UB.mzML1157 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00006679266 1342 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965458 329487.0 205.92 1.54869 3 0.000396729 256.17 1 temp/skin_04_480_UB.mzML1342 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003135625 673 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965445 202136.0 102.931 0.0 8 0.0 291.086 1 temp/skin_03_60_OF.mzML673 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013655151 120 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.965423 175484.0 17.7686 1.1683 8 0.000274658 235.092 1 temp/bld_plt1_02_90_1.mzML120 1 CCMSLIB00003139023 318 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965402 104094.0 49.3943 1.11597 7 0.000228882 205.097 1 temp/skin_08_90_OF.mzML318 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00010126699 633 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965401 200768.0 96.5854 0.93214 3 0.000167847 180.066 1 temp/bld_plt2_05_120_1.mzML633 1 Hippuric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 180.066 0.0 1.0 O=C(O)CN=C(O)c1ccccc1 """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 Positive BERKELEY-LAB 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010126699 CCMSLIB00006679518 295 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965386 190909.0 45.6469 0.595183 6 0.00012207 205.097 1 temp/skin_03_1440_OF.mzML295 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135796 896 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965353 179411.0 139.705 0.0 5 0.0 271.032 1 temp/bld_plt1_09_60_1.mzML896 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010113123 2473 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965322 4876990.0 390.097 1.46722 6 0.000427246 291.195 1 temp/skin_07_120_FH.mzML2473 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00000205165 305 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965314 130583.0 47.1631 0.297592 7 6.10352e-05 205.097 1 temp/skin_01_90_FH.mzML305 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006679657 212 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96531 65901.0 32.0991 0.0 3 0.0 156.077 1 temp/bld_plt2_05_0_1.mzML212 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003137206 128 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965309 61115.2 19.0314 0.254207 8 9.15527e-05 360.15 1 temp/skin_01_90_OF.mzML128 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Piel, Dittmann Data deposited by eriche M+NH4 360.15 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.15 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:CCMSLIB00003137206 CCMSLIB00003140174 1795 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965301 117853.0 276.31 3.09289 8 0.00088501 286.144 1 temp/bld_plt1_trep_10_120_T3.mzML1795 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00005435779 1621 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965296 197370.0 256.586 3.33187 9 0.000976562 293.098 1 temp/bld_plt1_08_30_1.mzML1621 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 228 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965273 167296.0 33.7999 0.293293 4 4.57764e-05 156.077 1 temp/skin_03_600_UB.mzML228 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135625 578 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965249 254284.0 92.0069 0.629043 7 0.000183105 291.086 1 temp/skin_02_480_FH.mzML578 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013655151 119 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.965233 357455.0 17.9384 2.46641 9 0.000579834 235.093 1 temp/bld_plt1_11_0_1.mzML119 1 CCMSLIB00005435779 1669 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965214 165412.0 263.951 3.01951 8 0.00088501 293.098 1 temp/bld_plt1_11_30_1.mzML1669 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1448 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965212 161826.0 227.209 2.81127 7 0.000823975 293.098 1 temp/bld_plt1_09_600_1.mzML1448 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 671 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965204 197569.0 107.344 0.629043 9 0.000183105 291.086 1 temp/skin_02_480_FH.mzML671 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010107223 1151 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965199 692805.0 179.097 0.806865 9 0.000152588 189.112 1 temp/skin_08_480_FH.mzML1151 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135625 684 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965191 207230.0 105.939 0.524202 6 0.000152588 291.086 1 temp/skin_05_360_UB.mzML684 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435779 994 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965166 213442.0 152.119 4.58133 8 0.00134277 293.098 1 temp/bld_plt2_08_60_1.mzML994 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005464298 142 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965158 169874.0 20.9317 0.488822 5 7.62939e-05 156.077 1 temp/skin_11_60_FH.mzML142 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00006679971 766 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965134 122131.0 121.714 0.10484 7 3.05176e-05 291.086 1 temp/skin_09_30_UB.mzML766 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010108563 632 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965122 159545.0 96.6 0.93214 3 0.000167847 180.066 1 temp/bld_plt1_trep_10_120_T3.mzML632 1 Hippuric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 180.066 0.0 1.0 O=C(O)CN=C(O)c1ccccc1 """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 Positive BERKELEY-LAB 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108563 CCMSLIB00010107223 1176 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965116 821194.0 179.383 0.322746 9 6.10352e-05 189.112 1 temp/skin_11_0_UB.mzML1176 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1460 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965098 259646.0 227.357 3.74836 8 0.00109863 293.098 1 temp/bld_plt1_11_480_1.mzML1460 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1170 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965075 998266.0 179.369 0.806865 9 0.000152588 189.112 1 temp/skin_11_600_FH.mzML1170 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003134732 2345 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965071 79444.1 363.495 2.74394 7 0.000823975 300.29 1 temp/skin_10_90_FH.mzML2345 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 1.0 544310 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) 3.0 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 CCMSLIB00006112909 691 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965043 218933.0 105.971 0.10484 8 3.05176e-05 291.086 1 temp/skin_05_90_UB.mzML691 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00005435779 710 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965034 248439.0 107.853 4.26896 8 0.00125122 293.098 1 temp/bld_plt2_04_1440_1.mzML710 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767133 1944 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.965001 131657.0 300.835 0.133215 3 3.05176e-05 229.086 1 temp/skin_10_90_FH.mzML1944 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00005464298 138 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964981 189006.0 20.1227 0.488822 5 7.62939e-05 156.077 1 temp/skin_10_480_FH.mzML138 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00006115149 718 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964948 173077.0 109.349 0.733883 7 0.000213623 291.086 1 temp/skin_09_600_FH.mzML718 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00006679469 628 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964946 194831.0 95.8856 1.77954 2 0.000320435 180.066 1 temp/bld_plt2_10_240_1.mzML628 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00005435779 906 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964942 168349.0 138.164 4.58133 8 0.00134277 293.098 1 temp/bld_plt2_04_1440_1.mzML906 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1289 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96494 190131.0 201.733 4.26896 7 0.00125122 293.098 1 temp/bld_plt1_11_120_1.mzML1289 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1359 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964938 141374.0 211.377 4.37309 7 0.00128174 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML1359 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1149 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964919 411325.0 180.081 4.16484 9 0.0012207 293.098 1 temp/bld_plt1_03_90_1.mzML1149 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004694538 443 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964911 50745.4 68.3444 64.2054 6 0.0131683 205.084 1 temp/skin_05_600_FH.mzML443 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003134732 2357 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964907 261883.0 364.047 2.43906 7 0.000732422 300.29 1 temp/skin_04_30_FH.mzML2357 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 1.0 544310 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) 3.0 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 CCMSLIB00003139023 349 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964905 151300.0 54.0291 1.19037 6 0.000244141 205.097 1 temp/skin_02_60_FH.mzML349 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00005435779 1266 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964894 168577.0 196.198 4.89369 7 0.00143433 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML1266 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010125870 2698 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964891 36211.3 413.724 2.16949 7 0.000579834 267.269 1 temp/bld_plt1_trep_07_120_T1.mzML2698 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010139346 1814 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964877 1384660.0 282.913 0.440994 6 0.000183105 415.211 1 temp/skin_08_30_FH.mzML1814 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 596 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964866 170968.0 90.8037 4.37309 8 0.00128174 293.098 1 temp/bld_plt2_09_720_1.mzML596 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000841613 1519 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96485 160653.0 237.439 1.42948 5 0.000274658 192.138 1 temp/bld_plt2_07_0_1.mzML1519 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00010107223 1142 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964834 1082760.0 179.743 0.726179 9 0.000137329 189.112 1 temp/skin_09_1440_UB.mzML1142 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679420 1521 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964827 586305.0 238.512 0.252788 3 4.57764e-05 181.086 1 temp/skin_07_120_FH.mzML1521 1 PROPYLPARABEN ESI Orbitrap isolated MoNA MoNA:MoNA037480 M+H 181.086 0.0 1.0 CCCOC(=O)C1=CC=C(C=C1)O """InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3""" 3.0 positive MONA 181.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O3 QELSKZZBTMNZEB-UHFFFAOYSA-N QELSKZZBTMNZEB Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679420 CCMSLIB00010107223 1154 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964826 745787.0 180.447 0.322746 8 6.10352e-05 189.112 1 temp/skin_09_60_OF.mzML1154 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679971 922 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964823 246200.0 140.645 0.838723 7 0.000244141 291.086 1 temp/skin_03_600_UB.mzML922 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 600 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964822 212052.0 92.667 4.16484 9 0.0012207 293.098 1 temp/bld_plt2_01_480_1.mzML600 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139023 284 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964819 173877.0 43.3901 1.04157 6 0.000213623 205.097 1 temp/bld_plt1_07_1440_1.mzML284 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00000223785 1329 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964814 173585.0 205.123 0.476521 2 0.00012207 256.17 1 temp/bld_plt1_trep_10_120_T2.mzML1329 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00003134732 2343 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964804 145825.0 363.21 2.2358 8 0.000671387 300.29 1 temp/skin_10_30_FH.mzML2343 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 805 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964803 202429.0 123.051 4.16484 8 0.0012207 293.098 1 temp/bld_plt2_09_480_1.mzML805 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 794 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9648 163803.0 120.716 3.85248 8 0.00112915 293.098 1 temp/bld_plt2_04_90_1.mzML794 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 202 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964785 81262.3 30.4117 0.195529 4 3.05176e-05 156.077 1 temp/bld_plt2_05_360_1.mzML202 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 893 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964764 268223.0 135.901 4.58133 9 0.00134277 293.098 1 temp/bld_plt2_02_120_1.mzML893 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 890 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964717 320175.0 139.228 1.01338 5 0.000274658 271.032 1 temp/skin_08_1440_FH.mzML890 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 922 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964713 200128.0 139.903 0.337793 5 9.15527e-05 271.032 1 temp/bld_plt2_08_1440_1.mzML922 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679971 578 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964698 153795.0 87.9765 0.209681 8 6.10352e-05 291.086 1 temp/skin_11_120_UB.mzML578 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679257 162 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964694 1837730.0 24.5326 2.20495 4 0.000366211 166.086 1 temp/bld_plt2_09_240_1.mzML162 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00005435779 990 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964671 217528.0 151.145 4.26896 7 0.00125122 293.098 1 temp/bld_plt2_02_120_1.mzML990 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010145054 158 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964642 57479.9 23.491 0.986797 6 0.000167847 170.093 1 temp/bld_plt2_09_90_1.mzML158 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00003134732 2367 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964639 119644.0 362.438 2.84557 8 0.000854492 300.29 1 temp/skin_11_720_FH.mzML2367 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 1.0 544310 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) 3.0 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 CCMSLIB00006679971 571 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964633 222367.0 90.7104 0.209681 7 6.10352e-05 291.086 1 temp/skin_01_720_FH.mzML571 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010139346 1813 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964628 596847.0 281.815 1.69048 6 0.000701904 415.211 1 temp/skin_09_0_UB.mzML1813 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003140174 1793 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964622 211941.0 276.765 2.87959 9 0.000823975 286.144 1 temp/skin_04_30_FH.mzML1793 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00003138424 2032 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964556 269812.0 312.868 29.8867 3 0.00909424 304.3 1 temp/skin_05_600_FH.mzML2032 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003139989 687 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964524 243908.0 105.22 1.46777 8 0.000427246 291.086 1 temp/skin_05_360_OF.mzML687 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00003135796 904 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964508 206153.0 139.66 0.112598 5 3.05176e-05 271.032 1 temp/bld_plt1_11_90_1.mzML904 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1526 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964502 195854.0 240.881 3.01951 8 0.00088501 293.098 1 temp/bld_plt1_03_90_1.mzML1526 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006356283 1672 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964502 150619.0 262.421 83.4303 2 0.0147705 177.055 1 temp/bld_plt1_trep_09_120_T3.mzML1672 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010114338 2244 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9645 29181.3 344.356 2.30102 8 0.000610352 265.252 1 temp/skin_03_60_FH.mzML2244 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003136528 2440 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964487 81170.2 387.671 2.15371 11 0.000579834 269.227 1 temp/bld_plt2_02_1440_1.mzML2440 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00005435779 1160 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964457 333580.0 180.666 4.26896 8 0.00125122 293.098 1 temp/bld_plt1_07_600_1.mzML1160 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1450 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96445 210372.0 226.516 1.87418 8 0.000549316 293.098 1 temp/bld_plt1_01_600_1.mzML1450 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135294 1151 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964448 3340420.0 178.606 3.83474 7 0.000656128 171.102 1 temp/skin_09_480_OF.mzML1151 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00004691218 163 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964447 74614.0 24.3027 0.656788 9 0.000137329 209.092 1 temp/bld_plt1_05_240_1.mzML163 1 L-kynurenine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000155 [M+H]+ 209.092 0.0 1.0 Nc1ccccc1C(=O)C[C@H](N)C(=O)O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 positive MONA 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691218 CCMSLIB00000205165 321 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964379 144277.0 49.8812 1.85995 7 0.00038147 205.097 1 temp/skin_05_720_FH.mzML321 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005877199 1234 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964378 388627.0 190.908 2.33503 6 0.000976562 418.223 1 temp/bld_plt2_05_120_1.mzML1234 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00006112909 907 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964332 141206.0 139.806 1.25809 8 0.000366211 291.086 1 temp/skin_03_720_UB.mzML907 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00006679266 1331 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964299 216963.0 206.445 1.42956 3 0.000366211 256.17 1 temp/skin_02_1440_OF.mzML1331 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00013654421 1324 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.964289 707000.0 202.96 3.23314 12 0.000915527 283.169 1 temp/skin_04_360_OF.mzML1324 1 CCMSLIB00010139346 1837 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964282 1930860.0 282.752 0.808488 6 0.000335693 415.212 1 temp/skin_05_360_FH.mzML1837 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010107223 1174 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964263 549402.0 180.052 0.564806 9 0.000106812 189.112 1 temp/skin_05_1440_FH.mzML1174 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003136099 160 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964241 46443.8 23.6647 1.38655 8 0.000289917 209.092 1 temp/bld_plt1_11_30_1.mzML160 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00006115149 604 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964239 213014.0 92.3657 0.10484 7 3.05176e-05 291.086 1 temp/skin_05_120_UB.mzML604 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00005435780 130 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964237 2659410.0 19.3414 2.61514 11 0.000823975 315.08 1 temp/bld_plt2_10_30_1.mzML130 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005435780 130 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964234 1409070.0 19.5648 2.32457 12 0.000732422 315.08 1 temp/bld_plt2_01_480_1.mzML130 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005435779 700 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964231 219107.0 107.83 3.85248 8 0.00112915 293.098 1 temp/bld_plt2_01_480_1.mzML700 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435514 1493 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964224 445238.0 232.652 0.544585 20 0.000244141 448.306 1 temp/bld_plt2_01_480_1.mzML1493 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00010139346 1821 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964221 3875600.0 283.635 0.955486 6 0.000396729 415.212 1 temp/skin_07_1440_OF.mzML1821 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010107223 1157 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964204 621624.0 179.813 0.806865 9 0.000152588 189.112 1 temp/skin_02_240_OF.mzML1157 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1187 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964202 691692.0 179.854 1.2103 9 0.000228882 189.112 1 temp/skin_09_30_FH.mzML1187 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010103106 98 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9642 229017.0 14.4918 4.06141 2 0.000747681 184.095 1 temp/bld_plt2_03_120_1.mzML98 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006679518 300 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964194 159515.0 45.7986 0.818377 6 0.000167847 205.097 1 temp/skin_10_600_OF.mzML300 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 894 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964162 222623.0 136.785 4.58133 8 0.00134277 293.098 1 temp/bld_plt2_10_720_1.mzML894 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139989 597 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964158 167766.0 92.3363 0.629043 8 0.000183105 291.086 1 temp/skin_10_480_UB.mzML597 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00010114338 2221 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964119 91658.0 344.774 1.95586 9 0.000518799 265.252 1 temp/skin_08_0_FH.mzML2221 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010139352 1895 ccms_peak/raw_data/skin_blank_31.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964106 4292260.0 283.754 0.955486 4 0.000396729 415.212 1 temp/skin_blank_31.mzML1895 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010125870 2614 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964098 81113.8 418.941 0.913467 7 0.000244141 267.268 1 temp/bld_plt1_07_1440_1.mzML2614 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00000205165 271 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964096 114684.0 42.3136 1.26476 7 0.000259399 205.097 1 temp/skin_04_60_OF.mzML271 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010139346 1806 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964088 1111200.0 282.716 0.367495 6 0.000152588 415.211 1 temp/skin_01_1440_FH.mzML1806 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00000479706 206 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.964016 56362.4 31.6102 19.0637 4 0.00297546 156.077 1 temp/bld_plt2_04_90_1.mzML206 1 Histidine DI-ESI Orbitrap Commercial Alexandrov Theodore Prasad M+H 156.08 155.069 1.0 71-00-1 6274 """InChI=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""" HNDVDQJCIGZPNO-YFKPBYRVSA-N 1.0 Positive GNPS-EMBL-MCF 156.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479706 CCMSLIB00006366412 439 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963975 24828.2 66.5699 12.8952 3 0.00375366 291.086 1 temp/skin_04_600_UB.mzML439 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00003138424 2015 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963972 233782.0 311.775 29.1846 3 0.00888062 304.3 1 temp/skin_01_240_OF.mzML2015 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005767848 1796 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963903 137075.0 276.553 0.746558 9 0.000213623 286.144 1 temp/skin_04_60_UB.mzML1796 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00010107223 1164 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963897 367961.0 181.157 0.484119 9 9.15527e-05 189.112 1 temp/skin_01_1440_OF.mzML1164 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435780 112 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963895 254816.0 17.1972 3.48685 11 0.00109863 315.08 1 temp/bld_plt2_blk_03.mzML112 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006679518 297 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963853 154618.0 44.7984 0.967173 6 0.000198364 205.097 1 temp/skin_09_600_FH.mzML297 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005732078 131 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963827 191662.0 19.2937 0.569137 3 0.000152588 268.104 1 temp/skin_11_360_FH.mzML131 1 Massbank:EQ330402 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732078 CCMSLIB00005883630 131 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96381 178078.0 19.9748 1.62485 5 0.000274658 169.036 1 temp/bld_plt2_blk_01.mzML131 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010133244 137 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963807 399274.0 19.9274 0.454287 9 0.000106812 235.119 1 temp/skin_03_120_UB.mzML137 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003139989 718 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963765 212387.0 112.882 0.943564 8 0.000274658 291.086 1 temp/skin_08_90_OF.mzML718 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 1116 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963748 193234.0 170.914 4.26896 8 0.00125122 293.098 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML1116 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139023 276 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963734 113623.0 42.4247 2.15754 6 0.000442505 205.097 1 temp/bld_plt2_11_60_1.mzML276 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00000579756 1513 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963727 121581.0 237.87 0.952989 4 0.000183105 192.138 1 temp/bld_plt1_05_1440_1.mzML1513 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00010139346 1810 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963712 353764.0 281.122 0.146998 6 6.10352e-05 415.211 1 temp/skin_01_480_UB.mzML1810 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135796 894 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96369 231580.0 139.167 0.112598 5 3.05176e-05 271.032 1 temp/skin_10_240_UB.mzML894 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1080 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963669 156922.0 167.15 4.58133 8 0.00134277 293.098 1 temp/bld_plt2_10_720_1.mzML1080 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139005 194 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963639 62207.5 29.682 0.252808 6 4.57764e-05 181.072 1 temp/bld_plt1_08_600_1.mzML194 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00010113123 2486 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963616 688260.0 390.319 1.99122 6 0.000579834 291.196 1 temp/skin_07_90_FH.mzML2486 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00006119733 126 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963599 207773.0 18.4665 0.796792 2 0.000213623 268.104 1 temp/skin_05_480_OF.mzML126 1 Adenosine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 268.104 0.0 1.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006119733 CCMSLIB00005435779 986 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963593 150434.0 150.868 4.78957 7 0.00140381 293.098 1 temp/bld_plt2_05_120_1.mzML986 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 573 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963585 140432.0 87.7103 0.314521 8 9.15527e-05 291.086 1 temp/skin_03_120_FH.mzML573 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135796 892 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963572 119510.0 138.219 0.112598 5 3.05176e-05 271.032 1 temp/bld_plt1_02_60_1.mzML892 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1178 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963565 825762.0 180.546 0.484119 9 9.15527e-05 189.112 1 temp/skin_09_90_FH.mzML1178 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006681786 1348 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963556 231057.0 205.975 1.1913 3 0.000305176 256.17 1 temp/skin_03_480_UB.mzML1348 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00010113123 2500 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96355 1055130.0 389.589 1.99122 6 0.000579834 291.196 1 temp/skin_07_60_UB.mzML2500 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00005435779 684 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963549 181692.0 105.146 4.16484 8 0.0012207 293.098 1 temp/bld_plt2_02_720_1.mzML684 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 680 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963516 210883.0 105.817 0.629043 7 0.000183105 291.086 1 temp/skin_04_1440_UB.mzML680 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005464429 158 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963511 69041.6 23.2314 1.16762 8 0.000244141 209.092 1 temp/bld_plt2_01_1440_1.mzML158 1 KYNURENINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 209.092 208.085 1.0 343-65-7 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 1.0 Positive GNPS-MSMLS 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464429 CCMSLIB00000205165 283 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963494 123976.0 43.7023 1.11597 7 0.000228882 205.097 1 temp/skin_04_1440_UB.mzML283 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010139346 1834 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963484 1408810.0 283.035 0.293996 6 0.00012207 415.211 1 temp/skin_08_720_FH.mzML1834 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006115153 583 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963478 165005.0 91.145 0.838723 7 0.000244141 291.086 1 temp/skin_05_30_UB.mzML583 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00005435779 979 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963463 145600.0 150.94 4.37309 6 0.00128174 293.098 1 temp/bld_plt2_03_30_1.mzML979 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1560 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963437 211955.0 246.993 3.436 8 0.00100708 293.098 1 temp/bld_plt1_07_1440_1.mzML1560 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006356283 1667 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963432 135182.0 262.584 83.9475 2 0.0148621 177.055 1 temp/bld_plt2_05_120_1.mzML1667 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003139989 570 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963423 165230.0 89.7845 0.524202 8 0.000152588 291.086 1 temp/skin_08_0_UB.mzML570 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 581 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963407 174530.0 89.4341 4.58133 7 0.00134277 293.098 1 temp/bld_plt2_trep_10_120_T1.mzML581 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 802 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963405 213262.0 121.942 4.58133 7 0.00134277 293.098 1 temp/bld_plt2_11_240_1.mzML802 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000221719 208 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963388 83743.5 32.0904 0.391058 3 6.10352e-05 156.077 1 temp/bld_plt1_09_360_1.mzML208 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00005435779 708 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963371 140124.0 108.791 4.78957 8 0.00140381 293.098 1 temp/bld_plt2_trep_07_120_T2.mzML708 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 904 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963368 144767.0 139.777 0.450391 5 0.00012207 271.032 1 temp/bld_plt1_05_480_1.mzML904 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006678966 115 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963364 112945.0 17.1718 0.945878 5 0.000244141 258.11 1 temp/derm_000092453.mzML115 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00005435779 899 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963362 135706.0 139.184 4.47721 8 0.00131226 293.098 1 temp/bld_plt2_07_0_1.mzML899 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2333 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963359 244286.0 362.947 2.13417 7 0.000640869 300.29 1 temp/skin_01_720_UB.mzML2333 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 1.0 544310 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) 3.0 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 CCMSLIB00006679971 553 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963359 144719.0 86.867 0.524202 7 0.000152588 291.086 1 temp/skin_02_60_UB.mzML553 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135796 903 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96335 281699.0 139.512 0.112598 5 3.05176e-05 271.032 1 temp/bld_plt1_07_30_1.mzML903 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010139346 1809 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963343 867023.0 281.47 0.220497 6 9.15527e-05 415.211 1 temp/skin_02_120_FH.mzML1809 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135625 556 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963342 95193.6 87.5348 0.838723 6 0.000244141 291.086 1 temp/skin_10_120_UB.mzML556 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006115149 904 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963314 132373.0 138.588 0.524202 7 0.000152588 291.086 1 temp/skin_01_600_OF.mzML904 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00010139346 1898 ccms_peak/raw_data/skin_blank_11.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963309 1137210.0 281.46 1.39648 6 0.000579834 415.212 1 temp/skin_blank_11.mzML1898 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00000221371 96 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963304 6921040.0 14.2865 2.54122 4 0.00038147 150.113 1 temp/skin_11_30_FH.mzML96 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005435779 89 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963288 442188.0 13.3124 4.26896 8 0.00125122 293.098 1 temp/bld_plt1_02_60_1.mzML89 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010150578 152 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963285 144632.0 23.0368 0.34975 5 7.62939e-05 218.139 1 temp/bld_plt2_03_30_1.mzML152 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010107223 1150 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963285 637557.0 179.52 0.887552 8 0.000167847 189.112 1 temp/skin_08_60_OF.mzML1150 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 892 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963268 128862.0 138.882 0.0 4 0.0 271.032 1 temp/bld_plt1_02_600_1.mzML892 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010114338 2233 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963263 58064.9 345.286 1.72576 8 0.000457764 265.253 1 temp/skin_08_720_FH.mzML2233 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005435779 1279 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963215 267700.0 197.479 4.89369 7 0.00143433 293.098 1 temp/bld_plt1_11_0_1.mzML1279 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139352 1895 ccms_peak/raw_data/skin_blank_30.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963214 3948310.0 283.45 0.881987 4 0.000366211 415.212 1 temp/skin_blank_30.mzML1895 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006679518 304 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963213 159494.0 47.0753 2.08314 7 0.000427246 205.097 1 temp/skin_07_600_FH.mzML304 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 1529 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963202 219385.0 240.934 3.12363 8 0.000915527 293.098 1 temp/bld_plt1_10_360_1.mzML1529 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010150578 148 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963194 271108.0 22.411 0.20985 4 4.57764e-05 218.139 1 temp/bld_plt1_02_480_1.mzML148 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010139352 1905 ccms_peak/raw_data/skin_blank_23.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963187 1764610.0 283.022 0.66149 4 0.000274658 415.212 1 temp/skin_blank_23.mzML1905 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013655151 118 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.963182 331513.0 17.7068 2.46641 10 0.000579834 235.093 1 temp/bld_plt2_05_90_1.mzML118 1 CCMSLIB00013655151 119 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.963181 297204.0 17.8598 1.94717 10 0.000457764 235.092 1 temp/bld_plt1_09_120_1.mzML119 1 CCMSLIB00010139346 1828 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96318 4920820.0 283.081 1.10248 6 0.000457764 415.212 1 temp/skin_10_60_OF.mzML1828 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010111615 194 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963163 239488.0 28.9178 1.85055 7 0.00038147 206.139 1 temp/skin_02_720_FH.mzML194 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00003135796 914 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963143 115679.0 139.462 0.675586 5 0.000183105 271.032 1 temp/bld_plt2_05_0_1.mzML914 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010139346 1837 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96314 840205.0 282.87 0.440994 6 0.000183105 415.211 1 temp/skin_05_120_UB.mzML1837 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139351 1905 ccms_peak/raw_data/skin_blank_06.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96314 3112100.0 284.076 0.220497 5 9.15527e-05 415.211 1 temp/skin_blank_06.mzML1905 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139351 CCMSLIB00000579756 1555 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963114 162636.0 237.329 1.82656 4 0.000350952 192.138 1 temp/skin_03_120_UB.mzML1555 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00010107223 1143 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963105 562450.0 179.3 0.726179 9 0.000137329 189.112 1 temp/skin_07_30_OF.mzML1143 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010139346 1832 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963101 856741.0 282.941 0.587991 6 0.000244141 415.211 1 temp/skin_04_240_FH.mzML1832 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010103106 98 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96309 200122.0 14.6344 3.89564 2 0.000717163 184.095 1 temp/bld_plt1_09_600_1.mzML98 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006679971 614 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963087 250630.0 94.7461 0.209681 7 6.10352e-05 291.086 1 temp/skin_04_240_UB.mzML614 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135508 131 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963083 161515.0 18.8335 0.847357 7 0.000305176 360.15 1 temp/skin_01_600_OF.mzML131 1 Spectral Match to Lactulose from NIST14 ESI QqQ Isolated Data from Chris Turck Data deposited by fevargas M+NH4 360.15 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135508 CCMSLIB00005760543 1925 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963077 166994.0 299.008 0.599465 4 0.000137329 229.086 1 temp/skin_10_720_FH.mzML1925 1 Massbank:LU075403 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760543 CCMSLIB00003138424 2046 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963067 181434.0 312.286 30.2878 3 0.00921631 304.3 1 temp/skin_09_90_OF_20200811221253.mzML2046 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006679469 629 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963047 178981.0 95.979 1.10162 2 0.000198364 180.066 1 temp/bld_plt2_trep_09_120_T3.mzML629 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010139351 1840 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963046 1105610.0 283.06 0.146998 5 6.10352e-05 415.211 1 temp/skin_09_90_FH.mzML1840 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139351 CCMSLIB00006679657 138 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963039 426857.0 20.2828 0.293293 4 4.57764e-05 156.077 1 temp/skin_09_120_UB.mzML138 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005767848 1757 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.963007 168669.0 274.954 1.17316 10 0.000335693 286.144 1 temp/skin_02_480_FH.mzML1757 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00005464314 125 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962976 229614.0 18.4825 0.341482 4 9.15527e-05 268.104 1 temp/skin_04_0_OF.mzML125 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00006679657 208 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962971 74339.1 31.7021 0.488822 4 7.62939e-05 156.077 1 temp/bld_plt2_04_360_1.mzML208 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006679469 522 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962927 74627.5 79.9942 1.2711 2 0.000228882 180.066 1 temp/bld_plt2_10_240_1.mzML522 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00000221719 184 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962926 63477.7 27.6915 0.293293 3 4.57764e-05 156.077 1 temp/bld_plt2_trep_10_120_T3.mzML184 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00005435779 496 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962901 203364.0 75.6652 4.37309 7 0.00128174 293.098 1 temp/bld_plt2_trep_10_120_T2.mzML496 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006366909 676 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962892 132088.0 105.95 12.7904 5 0.00372314 291.086 1 temp/skin_09_240_UB.mzML676 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010107223 1155 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962892 342638.0 181.517 0.161373 8 3.05176e-05 189.112 1 temp/skin_01_720_FH.mzML1155 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1143 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962858 600284.0 179.74 0.322746 8 6.10352e-05 189.112 1 temp/skin_08_240_OF.mzML1143 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003139536 1484 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962831 335865.0 232.439 0.719884 19 0.000335693 466.316 1 temp/bld_plt1_07_600_1.mzML1484 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00006679971 653 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962821 184175.0 99.6727 1.46777 7 0.000427246 291.086 1 temp/skin_11_480_FH.mzML653 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679469 640 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962817 108745.0 97.6948 1.18636 2 0.000213623 180.066 1 temp/bld_plt2_09_240_1.mzML640 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003135796 931 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962811 1246430.0 139.468 0.562988 6 0.000152588 271.032 1 temp/derm_000092456.mzML931 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006356283 1697 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962775 245228.0 261.982 83.5165 2 0.0147858 177.055 1 temp/skin_04_30_FH.mzML1697 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003135625 656 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962763 212207.0 103.984 0.943564 6 0.000274658 291.086 1 temp/skin_02_90_FH.mzML656 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010139352 1874 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962753 1538260.0 283.281 1.39648 4 0.000579834 415.212 1 temp/skin_11_30_FH.mzML1874 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005760742 297 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962745 184571.0 44.1026 1.20408 4 0.000183105 152.071 1 temp/skin_07_360_UB.mzML297 1 Massbank:LU082001 Acetaminophen|N-(4-hydroxyphenyl)acetamide ESI Hybrid FT Isolated Massbank Massbank M+H 152.071 0.0 1.0 103-90-2 CC(=O)NC1=CC=C(O)C=C1 1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) 3.0 Positive MASSBANK 152.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H9NO2 RZVAJINKPMORJF-UHFFFAOYSA-N RZVAJINKPMORJF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760742 CCMSLIB00010103106 93 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962741 268284.0 14.3187 3.31543 2 0.000610352 184.095 1 temp/bld_plt1_01_0_1.mzML93 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00010145054 211 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962738 69577.6 32.8955 0.0897088 6 1.52588e-05 170.092 1 temp/bld_plt1_03_480_1.mzML211 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00010139346 1851 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962734 2442200.0 282.816 0.734989 6 0.000305176 415.212 1 temp/skin_04_90_UB.mzML1851 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679518 309 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962726 150196.0 48.5891 1.48796 6 0.000305176 205.097 1 temp/skin_02_0_UB.mzML309 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 776 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962698 253911.0 119.759 4.06072 8 0.00119019 293.098 1 temp/bld_plt2_08_360_1.mzML776 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 895 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962683 190831.0 136.641 4.68545 8 0.00137329 293.098 1 temp/bld_plt2_01_1440_1.mzML895 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139542 1153 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962667 663966.0 179.016 0.726179 9 0.000137329 189.112 1 temp/skin_10_240_FH.mzML1153 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00010139352 1914 ccms_peak/raw_data/skin_blank_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962662 3047850.0 283.63 0.146998 4 6.10352e-05 415.211 1 temp/skin_blank_03.mzML1914 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003134732 2361 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962641 254457.0 363.632 2.84557 7 0.000854492 300.29 1 temp/skin_09_720_UB.mzML2361 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 1.0 544310 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) 3.0 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 CCMSLIB00003134732 2373 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96262 228877.0 364.269 2.33743 7 0.000701904 300.29 1 temp/skin_04_0_UB.mzML2373 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 606 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962603 270133.0 92.7481 4.47721 8 0.00131226 293.098 1 temp/bld_plt2_09_480_1.mzML606 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005883630 136 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962582 518956.0 20.6752 1.98593 5 0.000335693 169.036 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML136 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00003134625 611 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962578 173293.0 93.2263 1.15324 8 0.000335693 291.086 1 temp/skin_09_360_OF.mzML611 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00005435779 1618 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962569 164321.0 256.93 3.01951 7 0.00088501 293.098 1 temp/bld_plt1_09_60_1.mzML1618 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1175 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962569 786254.0 180.137 0.726179 9 0.000137329 189.112 1 temp/skin_10_360_FH.mzML1175 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1185 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962556 909082.0 180.151 0.161373 9 3.05176e-05 189.112 1 temp/skin_09_0_FH.mzML1185 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003139023 414 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962528 204769.0 64.2169 2.23194 6 0.000457764 205.097 1 temp/skin_07_60_UB.mzML414 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00000222069 605 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962505 263524.0 93.1125 3.6694 7 0.00106812 291.086 1 temp/skin_03_240_UB.mzML605 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00010108563 600 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9625 106063.0 93.3972 2.03376 3 0.000366211 180.066 1 temp/bld_plt1_02_600_1.mzML600 1 Hippuric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 180.066 0.0 1.0 O=C(O)CN=C(O)c1ccccc1 """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 Positive BERKELEY-LAB 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108563 CCMSLIB00010139351 1825 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962486 1331580.0 282.389 0.66149 5 0.000274658 415.212 1 temp/skin_08_480_UB.mzML1825 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139351 CCMSLIB00010139346 1843 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962477 699841.0 282.848 1.02898 6 0.000427246 415.212 1 temp/skin_03_0_FH.mzML1843 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 680 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962469 183160.0 104.862 4.06072 7 0.00119019 293.098 1 temp/bld_plt2_07_480_1.mzML680 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010103106 102 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962463 395266.0 15.1154 3.48121 2 0.000640869 184.095 1 temp/bld_plt1_07_1440_1.mzML102 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006679257 157 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962457 2373060.0 24.0484 1.65371 4 0.000274658 166.086 1 temp/bld_plt1_01_120_1.mzML157 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003134732 2331 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962457 302056.0 363.949 1.52441 7 0.000457764 300.289 1 temp/skin_09_30_UB.mzML2331 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 1.0 544310 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) 3.0 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 CCMSLIB00010139352 1838 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962451 933806.0 282.952 0.734989 4 0.000305176 415.212 1 temp/skin_10_720_UB.mzML1838 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139352 1815 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962439 2269960.0 283.297 1.02898 4 0.000427246 415.211 1 temp/skin_07_480_FH.mzML1815 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010103106 97 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962436 191412.0 14.5538 3.56409 2 0.000656128 184.095 1 temp/bld_plt1_08_30_1.mzML97 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00010139352 1851 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962433 2985920.0 282.885 0.881987 4 0.000366211 415.212 1 temp/skin_03_360_FH.mzML1851 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003134632 2487 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962428 368080.0 384.662 1.47113 7 0.000457764 311.164 1 temp/skin_10_360_FH.mzML2487 1 Spectral Match to Avobenzone from NIST14 ESI IT-FT/ion trap with FTMS Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt M+H 311.164 0.0 1.0 70356091 3.0 Positive GNPS-NIST14-MATCHES 311.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134632 CCMSLIB00005435779 1187 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962418 241201.0 183.167 4.78957 7 0.00140381 293.098 1 temp/bld_plt1_07_240_1.mzML1187 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1190 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962411 1517440.0 179.539 1.61373 9 0.000305176 189.112 1 temp/skin_11_30_FH.mzML1190 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003139542 1154 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962408 633727.0 180.109 0.403433 9 7.62939e-05 189.112 1 temp/skin_02_1440_FH.mzML1154 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00003136069 161 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962407 73835.5 24.2779 1.60548 9 0.000335693 209.092 1 temp/bld_plt2_trep_10_120_T1.mzML161 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00005464429 159 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962395 65325.9 23.8368 0.802741 8 0.000167847 209.092 1 temp/bld_plt2_01_480_1.mzML159 1 KYNURENINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 209.092 208.085 1.0 343-65-7 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 1.0 Positive GNPS-MSMLS 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464429 CCMSLIB00003136069 167 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962378 81085.2 24.7194 1.75143 9 0.000366211 209.092 1 temp/bld_plt1_05_480_1.mzML167 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00010139346 1837 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96237 1243210.0 282.303 1.02898 6 0.000427246 415.212 1 temp/skin_11_60_FH.mzML1837 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010107223 1196 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962363 654701.0 181.158 0.403433 9 7.62939e-05 189.112 1 temp/skin_11_600_OF.mzML1196 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010139352 1827 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962363 1433860.0 283.182 0.514492 4 0.000213623 415.211 1 temp/skin_07_240_OF.mzML1827 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139352 1807 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962347 840650.0 282.187 0.293996 4 0.00012207 415.211 1 temp/skin_01_600_UB.mzML1807 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006112902 896 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962333 216203.0 141.816 1.0484 8 0.000305176 291.086 1 temp/skin_10_60_UB.mzML896 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112902 CCMSLIB00003136025 2043 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962316 333149.0 314.699 2.90834 3 0.00088501 304.3 1 temp/skin_08_600_FH.mzML2043 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00006356283 1716 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962309 276280.0 262.164 83.3442 2 0.0147552 177.055 1 temp/skin_04_600_FH.mzML1716 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005883624 158 ccms_peak/raw_data/bld_plt2_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962308 71873.9 23.8903 1.45953 9 0.000305176 209.092 1 temp/bld_plt2_trep_07_120_T3.mzML158 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883624 CCMSLIB00006679518 278 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962303 68617.2 42.0088 1.33916 6 0.000274658 205.097 1 temp/skin_09_60_FH.mzML278 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135796 915 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962278 277915.0 139.3 0.675586 5 0.000183105 271.032 1 temp/bld_plt2_11_360_1.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1013 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962257 147099.0 154.074 4.37309 7 0.00128174 293.098 1 temp/bld_plt2_01_30_1.mzML1013 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1155 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962247 782444.0 180.136 0.564806 8 0.000106812 189.112 1 temp/skin_08_240_UB.mzML1155 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 698 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962226 146180.0 105.997 4.16484 8 0.0012207 293.098 1 temp/bld_plt2_09_720_1.mzML698 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435780 200 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962224 407557.0 31.0017 2.71199 11 0.000854492 315.08 1 temp/bld_plt2_03_30_1.mzML200 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00000221213 676 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962206 127015.0 105.094 3.35488 5 0.000976562 291.086 1 temp/skin_10_1440_UB.mzML676 1 ReSpect:PT104550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221213 CCMSLIB00003135625 650 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962199 172927.0 101.868 0.838723 7 0.000244141 291.086 1 temp/skin_05_60_FH.mzML650 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435779 893 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962187 159564.0 135.987 4.78957 7 0.00140381 293.098 1 temp/bld_plt2_02_360_1.mzML893 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 190 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962183 59627.9 29.1831 0.0977645 4 1.52588e-05 156.077 1 temp/bld_plt2_09_240_1.mzML190 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005883618 155 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96218 62038.4 23.0503 0.583812 9 0.00012207 209.092 1 temp/bld_plt1_10_1440_1.mzML155 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00010107223 1184 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962158 940040.0 180.171 0.968238 8 0.000183105 189.112 1 temp/skin_03_0_UB.mzML1184 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 936 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962156 904089.0 139.221 0.900782 6 0.000244141 271.032 1 temp/derm_000092450.mzML936 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679469 630 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962148 164537.0 97.2187 1.2711 2 0.000228882 180.066 1 temp/bld_plt1_trep_10_120_T2.mzML630 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00006681219 98 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962139 322167.0 14.4756 0.174268 7 3.05176e-05 175.119 1 temp/derm_000092382.mzML98 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00000221371 99 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962137 11402400.0 14.6309 2.74451 4 0.000411987 150.113 1 temp/skin_10_0_FH.mzML99 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010139352 1914 ccms_peak/raw_data/skin_blank_04_20200808033839.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962132 3309740.0 283.695 0.220497 4 9.15527e-05 415.211 1 temp/skin_blank_04_20200808033839.mzML1914 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135796 908 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962112 140601.0 139.493 0.675586 5 0.000183105 271.032 1 temp/bld_plt1_05_600_1.mzML908 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010139346 1918 ccms_peak/raw_data/skin_blank_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962099 1597770.0 283.426 0.146998 6 6.10352e-05 415.211 1 temp/skin_blank_01.mzML1918 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 600 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96209 149362.0 90.9272 4.06072 8 0.00119019 293.098 1 temp/bld_plt2_trep_10_120_T2.mzML600 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1823 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962088 2025650.0 281.983 1.24948 6 0.000518799 415.212 1 temp/skin_02_600_UB.mzML1823 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135796 914 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962087 369160.0 139.997 0.450391 5 0.00012207 271.032 1 temp/bld_plt1_trep_10_120_T2.mzML914 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1162 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962074 397305.0 181.072 0.564806 8 0.000106812 189.112 1 temp/skin_02_90_UB.mzML1162 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010139346 1805 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962069 555351.0 282.694 0.514492 6 0.000213623 415.211 1 temp/skin_02_480_FH.mzML1805 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1815 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962057 1349040.0 282.729 0.587991 6 0.000244141 415.211 1 temp/skin_07_1440_FH.mzML1815 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1823 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962056 274929.0 284.674 1.24948 6 0.000518799 415.212 1 temp/bld_plt1_09_360_1.mzML1823 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013654421 1336 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.962054 590217.0 203.445 3.44868 11 0.000976562 283.169 1 temp/skin_03_600_OF.mzML1336 1 CCMSLIB00006678966 115 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962046 184710.0 17.2592 0.945878 5 0.000244141 258.11 1 temp/derm_000092412.mzML115 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00010107223 1171 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962024 717200.0 182.094 1.29098 9 0.000244141 189.112 1 temp/skin_07_600_OF.mzML1171 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003139700 2492 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962014 590944.0 384.748 0.392302 7 0.00012207 311.164 1 temp/skin_08_720_OF.mzML2492 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 1.0 70356091 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 3.0 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 CCMSLIB00010139352 1807 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962009 1025290.0 281.99 0.0734989 5 3.05176e-05 415.211 1 temp/skin_02_360_UB.mzML1807 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005435779 1265 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.962004 131458.0 196.904 4.68545 7 0.00137329 293.098 1 temp/bld_plt1_trep_10_120_T1.mzML1265 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138424 1985 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961972 171354.0 312.775 30.689 3 0.00933838 304.3 1 temp/bld_plt2_05_0_1.mzML1985 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003134732 2359 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961965 132522.0 364.138 2.2358 7 0.000671387 300.29 1 temp/skin_05_120_FH.mzML2359 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 1182 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96196 260126.0 182.295 4.89369 7 0.00143433 293.098 1 temp/bld_plt1_11_0_1.mzML1182 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 914 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961955 327902.0 139.642 0.450391 5 0.00012207 271.032 1 temp/bld_plt2_05_30_1.mzML914 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1526 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961952 245759.0 241.401 3.12363 8 0.000915527 293.098 1 temp/bld_plt1_08_30_1.mzML1526 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139352 1906 ccms_peak/raw_data/skin_blank_21.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961948 3169370.0 284.317 0.808488 4 0.000335693 415.212 1 temp/skin_blank_21.mzML1906 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013655151 120 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.961869 332137.0 18.209 1.42792 10 0.000335693 235.092 1 temp/bld_plt1_09_360_1.mzML120 1 CCMSLIB00010139346 1901 ccms_peak/raw_data/skin_blank_22.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961864 1050490.0 282.555 0.881987 6 0.000366211 415.212 1 temp/skin_blank_22.mzML1901 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006115149 541 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961856 134222.0 82.7663 1.0484 7 0.000305176 291.086 1 temp/skin_02_720_UB.mzML541 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00010139346 1805 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961847 1345630.0 282.865 0.440994 6 0.000183105 415.211 1 temp/skin_01_360_FH.mzML1805 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135796 927 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961837 234736.0 139.949 0.225195 5 6.10352e-05 271.032 1 temp/bld_plt2_05_90_1.mzML927 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000221371 96 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961831 10915700.0 14.2587 2.54122 4 0.00038147 150.113 1 temp/skin_10_30_OF.mzML96 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005436240 104 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961822 936952.0 15.4983 1.08661 2 0.000396729 365.105 1 temp/skin_01_120_OF.mzML104 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003138556 2340 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961821 152589.0 363.552 2.84557 8 0.000854492 300.29 1 temp/skin_01_480_UB.mzML2340 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00010139346 1834 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961816 1521240.0 282.479 1.02898 6 0.000427246 415.212 1 temp/skin_07_240_FH.mzML1834 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1833 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961804 1529250.0 282.398 1.46998 6 0.000610352 415.211 1 temp/skin_07_720_UB.mzML1833 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1809 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961798 1806240.0 282.766 1.24948 6 0.000518799 415.212 1 temp/skin_07_120_OF.mzML1809 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013655151 121 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.961788 376634.0 18.1049 1.49283 9 0.000350952 235.092 1 temp/bld_plt1_07_120_1.mzML121 1 CCMSLIB00003134732 2342 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961786 171421.0 364.067 2.03255 8 0.000610352 300.29 1 temp/skin_09_0_UB.mzML2342 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 1.0 544310 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) 3.0 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 CCMSLIB00010139346 1822 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961786 1297210.0 282.715 1.24948 6 0.000518799 415.212 1 temp/skin_01_120_FH.mzML1822 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00004691218 156 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961772 49432.1 23.5411 2.70013 9 0.000564575 209.093 1 temp/bld_plt2_09_240_1.mzML156 1 L-kynurenine ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000155 [M+H]+ 209.092 0.0 1.0 Nc1ccccc1C(=O)C[C@H](N)C(=O)O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 positive MONA 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691218 CCMSLIB00005435779 125 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961756 245026.0 19.354 3.85248 8 0.00112915 293.098 1 temp/bld_plt1_blk_02.mzML125 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136528 2444 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961744 90243.5 388.249 2.26706 12 0.000610352 269.227 1 temp/bld_plt1_11_90_1.mzML2444 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00006115149 656 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961742 196657.0 102.02 0.314521 7 9.15527e-05 291.086 1 temp/skin_05_30_FH.mzML656 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00010139346 1813 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961734 495027.0 281.86 0.367495 6 0.000152588 415.211 1 temp/skin_08_0_FH.mzML1813 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013655151 121 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.961715 433548.0 18.2013 1.29811 9 0.000305176 235.092 1 temp/bld_plt1_02_600_1.mzML121 1 CCMSLIB00006679518 472 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961704 85925.1 72.372 1.48796 6 0.000305176 205.097 1 temp/bld_plt1_01_720_1.mzML472 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005883631 131 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961699 165018.0 19.2409 2.52755 6 0.000427246 169.036 1 temp/bld_plt2_trep_10_120_T3.mzML131 1 URATE - 50.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883631 CCMSLIB00005435779 779 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961696 176864.0 119.461 4.16484 7 0.0012207 293.098 1 temp/bld_plt2_07_720_1.mzML779 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134625 708 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961696 222810.0 111.43 0.629043 8 0.000183105 291.086 1 temp/skin_04_0_FH.mzML708 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00000205165 299 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961693 117759.0 45.9179 1.33916 7 0.000274658 205.097 1 temp/skin_01_720_UB.mzML299 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006366909 663 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961674 162669.0 106.465 12.7904 5 0.00372314 291.086 1 temp/skin_07_1440_FH.mzML663 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010139346 1820 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961661 853140.0 281.665 0.66149 6 0.000274658 415.212 1 temp/skin_02_60_UB.mzML1820 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135796 915 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961656 188337.0 139.672 0.337793 5 9.15527e-05 271.032 1 temp/bld_plt2_07_720_1.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010111124 567 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961639 145393.0 88.8552 0.733883 6 0.000213623 291.086 1 temp/skin_08_360_UB.mzML567 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00005435780 129 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961634 1987230.0 19.0133 2.90571 13 0.000915527 315.08 1 temp/bld_plt2_11_240_1.mzML129 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005464298 138 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961625 211062.0 20.428 0.0 5 0.0 156.077 1 temp/skin_10_720_UB.mzML138 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00010139352 1805 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961588 979159.0 281.823 1.46998 4 0.000610352 415.212 1 temp/skin_01_1440_UB.mzML1805 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139346 1858 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961581 1992740.0 283.196 0.220497 6 9.15527e-05 415.211 1 temp/skin_03_600_OF.mzML1858 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005755114 835 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961569 209382.0 129.957 2.0762 2 0.000488281 235.18 1 temp/skin_02_720_FH.mzML835 1 Massbank:TUE00461 Lidocaine|Lignocaine ESI qTof Isolated Massbank Massbank M+H 235.18 0.0 1.0 CCN(CC)C/C(=N\c1c(cccc1C)C)/O 1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) 3.0 Positive MASSBANK 235.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H22N2O NNJVILVZKWQKPM-UHFFFAOYSA-N NNJVILVZKWQKPM Benzenoids Benzene and substituted derivatives Xylenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005755114 CCMSLIB00010139346 1847 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961559 1485320.0 283.26 0.66149 6 0.000274658 415.212 1 temp/skin_09_0_FH.mzML1847 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1810 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961552 1432010.0 282.868 1.39648 6 0.000579834 415.211 1 temp/skin_10_360_UB.mzML1810 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006681951 141 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96155 418327.0 20.8146 3.86407 5 0.000579834 150.059 1 temp/skin_11_360_UB.mzML141 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA036476 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006681951 CCMSLIB00005435779 97 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961547 170304.0 14.3651 4.16484 7 0.0012207 293.098 1 temp/bld_plt1_blk_01.mzML97 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1173 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961541 927997.0 179.391 0.887552 8 0.000167847 189.112 1 temp/skin_11_60_UB.mzML1173 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006115153 889 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961533 143279.0 140.301 1.15324 7 0.000335693 291.086 1 temp/skin_08_120_UB.mzML889 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00006679657 206 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961517 69077.8 32.4509 0.684352 4 0.000106812 156.077 1 temp/bld_plt1_09_1440_1.mzML206 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010139352 1913 ccms_peak/raw_data/skin_blank_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961514 3936480.0 283.808 0.0734989 4 3.05176e-05 415.211 1 temp/skin_blank_04.mzML1913 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135796 938 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961509 900973.0 139.641 1.01338 6 0.000274658 271.032 1 temp/derm_000092428.mzML938 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010139352 1832 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961478 1366000.0 282.057 0.955486 4 0.000396729 415.212 1 temp/skin_09_480_UB.mzML1832 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139352 1814 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961474 1518740.0 282.015 0.440994 4 0.000183105 415.211 1 temp/skin_02_0_FH.mzML1814 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961454 976113.0 15.6284 1.42096 2 0.000518799 365.106 1 temp/skin_01_120_FH.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005435779 1542 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96145 170939.0 241.605 2.60303 8 0.000762939 293.098 1 temp/bld_plt1_01_600_1.mzML1542 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139352 1897 ccms_peak/raw_data/skin_blank_19.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961441 1049960.0 282.402 0.808488 4 0.000335693 415.212 1 temp/skin_blank_19.mzML1897 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013655151 125 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.961429 414863.0 18.4402 2.01207 9 0.000473022 235.092 1 temp/bld_plt2_10_90_1.mzML125 1 CCMSLIB00010150578 148 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961428 164133.0 22.1003 0.5596 4 0.00012207 218.139 1 temp/bld_plt2_01_480_1.mzML148 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00005767133 1937 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961416 130282.0 299.924 0.333036 3 7.62939e-05 229.086 1 temp/skin_10_1440_OF.mzML1937 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00003137706 134 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961405 259865.0 19.6324 0.682964 5 0.000183105 268.104 1 temp/skin_10_240_FH.mzML134 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.104 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137706 CCMSLIB00006356283 1699 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961405 212747.0 261.489 82.6547 2 0.0146332 177.055 1 temp/skin_04_360_FH.mzML1699 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005435779 1666 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961363 160172.0 261.977 3.64424 7 0.00106812 293.098 1 temp/bld_plt1_05_60_1.mzML1666 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678905 147 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96132 172929.0 21.8322 3.66069 5 0.000549316 150.059 1 temp/bld_plt2_01_240_1.mzML147 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00000221371 103 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961317 5244600.0 15.2342 3.5577 4 0.000534058 150.112 1 temp/skin_05_30_FH.mzML103 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006366909 615 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961299 176052.0 96.0168 13.3146 5 0.00387573 291.086 1 temp/skin_04_0_FH.mzML615 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005883618 161 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961287 77577.6 23.7916 0.583812 9 0.00012207 209.092 1 temp/bld_plt1_10_0_1.mzML161 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00003135508 132 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961274 75886.4 19.4319 0.59315 7 0.000213623 360.15 1 temp/skin_01_600_FH.mzML132 1 Spectral Match to Lactulose from NIST14 ESI QqQ Isolated Data from Chris Turck Data deposited by fevargas M+NH4 360.15 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135508 CCMSLIB00003135625 609 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961233 199944.0 95.0568 0.419362 8 0.00012207 291.086 1 temp/skin_04_120_FH.mzML609 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003135816 154 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96122 219142.0 22.847 0.910619 3 0.000244141 268.104 1 temp/skin_10_30_OF.mzML154 1 Spectral Match to Adenosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.104 267.097 1.0 58617 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive GNPS-NIST14-MATCHES 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135816 CCMSLIB00003135796 953 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961213 1965660.0 148.674 0.900782 7 0.000244141 271.032 1 temp/skin_02_60_FH.mzML953 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006112909 703 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961213 182413.0 109.957 0.524202 8 0.000152588 291.086 1 temp/skin_07_600_UB.mzML703 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00010139352 1822 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9612 2099990.0 282.516 1.39648 4 0.000579834 415.212 1 temp/skin_08_1440_FH.mzML1822 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139346 1817 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9612 1242270.0 282.675 1.69048 6 0.000701904 415.211 1 temp/skin_04_30_UB.mzML1817 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006681786 1329 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96119 159465.0 205.806 1.31043 3 0.000335693 256.17 1 temp/skin_07_360_FH.mzML1329 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00005435779 1092 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961168 213144.0 167.486 4.58133 7 0.00134277 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML1092 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 291 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961162 127353.0 44.6546 1.85995 7 0.00038147 205.097 1 temp/skin_08_120_OF.mzML291 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00000207721 282 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961162 107637.0 41.7898 1.90646 4 0.000289917 152.071 1 temp/skin_07_360_OF.mzML282 1 Massbank:EA024314 Paracetamol|Acetaminophen|N-(4-hydroxyphenyl)acetamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 152.071 0.0 1.0 103-90-2 CC(=O)NC1=CC=C(O)C=C1 1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) 3.0 Positive MASSBANK 152.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H9NO2 RZVAJINKPMORJF-UHFFFAOYSA-N RZVAJINKPMORJF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207721 CCMSLIB00005883630 133 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961159 738511.0 19.8307 1.1735 5 0.000198364 169.036 1 temp/bld_plt1_trep_10_120_T3.mzML133 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010139346 1835 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961158 4570570.0 283.441 1.54348 6 0.000640869 415.212 1 temp/skin_02_240_OF.mzML1835 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1808 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961114 344095.0 281.937 0.146998 6 6.10352e-05 415.211 1 temp/skin_01_0_OF.mzML1808 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003139133 1589 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961099 257215.0 253.671 0.357917 16 0.000152588 426.322 1 temp/bld_plt1_10_0_1.mzML1589 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003135548 128 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961091 90626.3 18.6699 0.0 9 0.0 325.113 1 temp/skin_01_30_UB.mzML128 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 325.113 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135548 CCMSLIB00005464314 132 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961089 211557.0 19.0933 0.910619 3 0.000244141 268.104 1 temp/skin_08_120_OF.mzML132 1 ADENOSINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 268.104 267.097 1.0 58-61-7 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O """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""" 1.0 Positive GNPS-MSMLS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464314 CCMSLIB00003139989 604 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961082 187726.0 92.4218 1.0484 9 0.000305176 291.086 1 temp/skin_04_0_UB.mzML604 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00003135796 917 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961074 602875.0 141.048 1.01338 5 0.000274658 271.032 1 temp/derm_000092451.mzML917 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003139700 2442 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961037 360895.0 382.888 1.27498 7 0.000396729 311.164 1 temp/skin_10_360_UB.mzML2442 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 1.0 70356091 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 3.0 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 CCMSLIB00010150578 148 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.961011 133222.0 22.2385 1.04925 4 0.000228882 218.139 1 temp/bld_plt2_10_240_1.mzML148 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003139989 649 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960992 208727.0 104.793 0.838723 8 0.000244141 291.086 1 temp/skin_01_240_FH.mzML649 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00006366867 667 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960975 192302.0 103.257 13.7339 8 0.0039978 291.086 1 temp/skin_11_360_FH.mzML667 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366867 CCMSLIB00006679518 291 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960966 117447.0 44.6293 1.41356 6 0.000289917 205.097 1 temp/skin_02_600_UB.mzML291 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003134529 89 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960965 210615.0 13.354 0.728845 7 0.000213623 293.098 1 temp/bld_plt1_trep_07_120_T3.mzML89 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003138424 2036 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960943 206974.0 312.027 30.4884 3 0.00927734 304.3 1 temp/skin_09_360_OF.mzML2036 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003139605 199 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960922 66308.6 30.4939 0.0842692 9 1.52588e-05 181.072 1 temp/bld_plt2_trep_09_120_T2.mzML199 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00003139023 287 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960922 94357.1 43.9672 2.23194 6 0.000457764 205.097 1 temp/bld_plt2_01_30_1.mzML287 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00006679657 202 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960915 73332.5 31.4732 0.195529 4 3.05176e-05 156.077 1 temp/bld_plt2_01_480_1.mzML202 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003137665 121 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96091 188479.0 18.3213 0.0847357 8 3.05176e-05 360.15 1 temp/skin_01_360_OF.mzML121 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00003139989 678 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96091 174995.0 103.363 0.314521 8 9.15527e-05 291.086 1 temp/skin_11_600_OF.mzML678 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00010139352 1834 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960885 2799120.0 283.327 0.808488 4 0.000335693 415.212 1 temp/skin_10_480_FH.mzML1834 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139352 1837 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960879 795211.0 281.875 0.440994 5 0.000183105 415.211 1 temp/skin_08_360_FH.mzML1837 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005435780 130 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960864 1127530.0 19.5918 2.71199 12 0.000854492 315.08 1 temp/bld_plt1_10_360_1.mzML130 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006679266 1340 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960861 223435.0 206.055 1.66782 3 0.000427246 256.17 1 temp/skin_05_360_FH.mzML1340 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679518 305 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960852 72455.0 47.9125 1.33916 5 0.000274658 205.097 1 temp/skin_01_90_OF.mzML305 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006115149 635 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960851 273342.0 97.1172 1.0484 7 0.000305176 291.086 1 temp/skin_04_600_UB.mzML635 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00005435779 605 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960832 303402.0 92.7772 4.16484 7 0.0012207 293.098 1 temp/bld_plt2_08_0_1.mzML605 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010114542 2604 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960819 39666.9 416.445 1.25602 6 0.000335693 267.268 1 temp/derm_000092419.mzML2604 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00000221719 217 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960817 62087.5 33.7214 0.586587 3 9.15527e-05 156.077 1 temp/bld_plt2_04_720_1.mzML217 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00005435779 974 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960772 169062.0 150.804 3.9566 8 0.00115967 293.098 1 temp/bld_plt2_08_360_1.mzML974 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006115149 774 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960764 201305.0 123.272 0.0 7 0.0 291.086 1 temp/skin_01_240_UB.mzML774 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00006119730 127 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960761 269625.0 18.4101 1.02445 2 0.000274658 268.104 1 temp/skin_09_240_OF.mzML127 1 Adenosine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 268.104 0.0 1.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006119730 CCMSLIB00010139352 1819 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960749 1186760.0 282.544 1.76397 4 0.000732422 415.212 1 temp/skin_07_30_FH.mzML1819 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006679469 625 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960746 189769.0 96.0732 1.2711 2 0.000228882 180.066 1 temp/bld_plt1_trep_09_120_T3.mzML625 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010107223 1165 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960746 749851.0 179.932 1.2103 9 0.000228882 189.112 1 temp/skin_10_120_FH.mzML1165 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010139352 1824 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960733 1645860.0 282.823 0.0 4 0.0 415.211 1 temp/skin_02_600_FH.mzML1824 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00000221371 94 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960729 4489350.0 14.2184 2.94781 4 0.000442505 150.113 1 temp/skin_11_240_FH.mzML94 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010139346 1839 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960721 2170430.0 283.237 1.10248 7 0.000457764 415.212 1 temp/skin_08_600_FH.mzML1839 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 89 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960704 312930.0 13.3293 3.74836 7 0.00109863 293.098 1 temp/bld_plt1_10_1440_1.mzML89 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 390 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960699 127126.0 62.2408 1.63675 6 0.000335693 205.097 1 temp/skin_08_30_UB.mzML390 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010139352 1839 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960694 537754.0 282.336 0.146998 4 6.10352e-05 415.211 1 temp/skin_05_30_OF.mzML1839 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006679971 562 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960692 186290.0 88.8133 0.733883 7 0.000213623 291.086 1 temp/skin_02_90_FH.mzML562 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 684 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96069 159790.0 105.314 4.68545 7 0.00137329 293.098 1 temp/bld_plt2_09_0_1.mzML684 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000205165 286 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960677 83893.7 44.5017 2.08314 7 0.000427246 205.097 1 temp/bld_plt2_04_0_1.mzML286 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006679469 615 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96067 191311.0 96.0911 1.61006 2 0.000289917 180.066 1 temp/bld_plt1_07_1440_1.mzML615 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010107223 1174 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960642 678614.0 180.388 0.484119 9 9.15527e-05 189.112 1 temp/skin_05_1440_UB.mzML1174 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003136069 161 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960621 87121.7 24.2074 1.67846 9 0.000350952 209.092 1 temp/bld_plt1_08_600_1.mzML161 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00005435779 1003 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960609 123048.0 153.915 4.16484 8 0.0012207 293.098 1 temp/bld_plt2_02_1440_1.mzML1003 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1837 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960595 1268320.0 282.528 0.293996 6 0.00012207 415.211 1 temp/skin_08_720_OF.mzML1837 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1818 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960579 916501.0 282.204 0.587991 6 0.000244141 415.211 1 temp/skin_07_0_OF.mzML1818 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1820 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96056 827572.0 282.513 1.02898 6 0.000427246 415.212 1 temp/skin_05_480_OF.mzML1820 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435515 1473 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960547 534683.0 230.999 0.496457 20 0.000213623 430.295 1 temp/derm_000092431.mzML1473 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00006679518 292 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960533 70740.5 44.429 1.63675 5 0.000335693 205.097 1 temp/bld_plt1_trep_09_120_T2.mzML292 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010139352 1818 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960525 1750220.0 282.242 0.808488 4 0.000335693 415.212 1 temp/skin_07_90_UB.mzML1818 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005435779 91 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960496 274224.0 13.5023 3.85248 7 0.00112915 293.098 1 temp/bld_plt1_07_600_1.mzML91 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1810 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960493 2432300.0 282.739 1.10248 6 0.000457764 415.212 1 temp/skin_07_1440_UB.mzML1810 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006115153 575 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960489 155863.0 89.9713 0.10484 8 3.05176e-05 291.086 1 temp/skin_04_240_OF.mzML575 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00010139346 1812 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960488 509759.0 282.466 0.587991 6 0.000244141 415.211 1 temp/skin_01_30_UB.mzML1812 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1854 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960477 1901380.0 283.334 0.0734989 6 3.05176e-05 415.211 1 temp/skin_03_30_FH.mzML1854 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010125870 2730 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960465 96944.6 418.58 0.913467 7 0.000244141 267.268 1 temp/bld_plt1_blk_02.mzML2730 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00003139700 2486 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960451 292917.0 386.006 0.686529 7 0.000213623 311.164 1 temp/skin_10_600_UB.mzML2486 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 1.0 70356091 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 3.0 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 CCMSLIB00000221371 95 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96045 10460300.0 14.2705 2.84616 4 0.000427246 150.113 1 temp/skin_10_360_OF.mzML95 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00003139085 136 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960443 58014.3 19.9406 3.81312 7 0.00137329 360.15 1 temp/skin_10_240_FH.mzML136 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00003136069 157 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960442 54882.2 23.8728 1.60548 9 0.000335693 209.092 1 temp/bld_plt2_07_480_1.mzML157 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00003134732 2338 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960441 105226.0 362.425 1.52441 7 0.000457764 300.289 1 temp/skin_01_1440_OF.mzML2338 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 1.0 544310 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) 3.0 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 CCMSLIB00006679518 284 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960439 153191.0 43.3819 2.00874 6 0.000411987 205.097 1 temp/skin_11_1440_FH.mzML284 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005883630 134 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960434 661988.0 19.9981 1.71512 5 0.000289917 169.036 1 temp/bld_plt2_05_0_1.mzML134 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00003135796 919 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960432 252758.0 139.979 0.0 4 0.0 271.032 1 temp/bld_plt2_10_240_1.mzML919 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003136528 2437 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960427 281425.0 388.51 2.15371 11 0.000579834 269.227 1 temp/bld_plt1_05_600_1.mzML2437 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00003135816 157 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960426 383906.0 22.7067 0.227655 3 6.10352e-05 268.104 1 temp/skin_03_1440_UB.mzML157 1 Spectral Match to Adenosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.104 267.097 1.0 58617 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive GNPS-NIST14-MATCHES 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135816 CCMSLIB00010139352 1818 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960425 1056210.0 281.835 0.881987 5 0.000366211 415.212 1 temp/skin_02_60_FH.mzML1818 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139346 1846 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960396 2529530.0 283.072 0.881987 6 0.000366211 415.212 1 temp/skin_09_720_UB.mzML1846 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003139989 904 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960384 159191.0 139.673 1.15324 9 0.000335693 291.086 1 temp/skin_04_90_FH.mzML904 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00006678666 280 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960384 75745.2 41.8067 1.93435 6 0.000396729 205.097 1 temp/skin_02_720_UB.mzML280 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00005435779 1160 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96032 340844.0 180.374 4.89369 9 0.00143433 293.098 1 temp/bld_plt1_02_0_1.mzML1160 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139351 1819 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960319 1690920.0 283.018 1.61698 5 0.000671387 415.211 1 temp/skin_09_1440_FH.mzML1819 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139351 CCMSLIB00005435779 594 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960317 216842.0 91.0845 4.16484 7 0.0012207 293.098 1 temp/bld_plt2_05_360_1.mzML594 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1801 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960297 492098.0 282.306 0.220497 6 9.15527e-05 415.211 1 temp/skin_07_0_FH.mzML1801 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010107223 1140 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960291 615935.0 179.481 0.24206 9 4.57764e-05 189.112 1 temp/skin_07_60_FH.mzML1140 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003138556 2336 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960261 233547.0 364.26 2.64231 7 0.000793457 300.29 1 temp/skin_01_1440_UB.mzML2336 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00005435779 780 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960253 202816.0 120.859 4.47721 8 0.00131226 293.098 1 temp/bld_plt2_07_240_1.mzML780 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1802 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960224 574521.0 281.799 0.881987 6 0.000366211 415.212 1 temp/skin_01_720_OF.mzML1802 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006112909 598 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960219 218012.0 94.8394 0.419362 8 0.00012207 291.086 1 temp/skin_01_360_OF.mzML598 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00013654421 1327 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.960208 1372210.0 203.991 2.58651 12 0.000732422 283.169 1 temp/skin_11_360_UB.mzML1327 1 CCMSLIB00003135625 694 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960186 230015.0 106.574 0.943564 7 0.000274658 291.086 1 temp/skin_05_120_OF.mzML694 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010139346 1856 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960172 1647930.0 282.964 0.881987 6 0.000366211 415.212 1 temp/skin_03_600_UB.mzML1856 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679518 284 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960166 139529.0 42.5891 2.00874 6 0.000411987 205.097 1 temp/skin_11_30_FH.mzML284 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135796 959 ccms_peak/raw_data/skin_blank_20.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960144 148169.0 141.067 0.112598 5 3.05176e-05 271.032 1 temp/skin_blank_20.mzML959 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1080 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960139 100333.0 166.903 4.16484 6 0.0012207 293.098 1 temp/bld_plt2_08_09_1.mzML1080 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1826 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960134 1148680.0 282.69 0.367495 6 0.000152588 415.211 1 temp/skin_08_480_FH.mzML1826 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003138556 2346 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960118 103366.0 363.322 1.93092 7 0.000579834 300.29 1 temp/skin_08_720_FH.mzML2346 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00003137498 101 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.96009 271262.0 14.9999 0.261401 8 4.57764e-05 175.119 1 temp/derm_000092388.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00003136870 2597 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960084 506791.0 412.966 1.18509 11 0.000335693 283.263 1 temp/bld_plt1_trep_09_120_T1.mzML2597 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000221371 98 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960081 3024350.0 14.4865 2.94781 4 0.000442505 150.113 1 temp/skin_11_600_FH.mzML98 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006678666 285 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960073 110177.0 44.0024 0.892775 6 0.000183105 205.097 1 temp/skin_10_360_UB.mzML285 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006124327 126 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960066 201806.0 18.829 0.0847357 7 3.05176e-05 360.15 1 temp/skin_01_120_OF.mzML126 1 Lactulose - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+NH4 360.15 0.0 1.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 360.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124327 CCMSLIB00005435779 878 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.960055 162070.0 136.097 4.68545 7 0.00137329 293.098 1 temp/bld_plt2_07_240_1.mzML878 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000221371 108 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959984 7005270.0 15.7976 2.74451 4 0.000411987 150.113 1 temp/skin_10_90_UB.mzML108 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006679971 905 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95998 213004.0 140.737 1.25809 7 0.000366211 291.086 1 temp/skin_03_720_FH.mzML905 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003136025 2016 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959974 236461.0 309.636 4.21207 3 0.00128174 304.3 1 temp/skin_09_720_OF.mzML2016 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010139346 1816 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95997 635273.0 281.777 0.808488 6 0.000335693 415.211 1 temp/skin_10_600_OF.mzML1816 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003138424 2045 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95996 154000.0 312.532 29.7864 3 0.00906372 304.3 1 temp/skin_09_30_FH.mzML2045 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00000221217 525 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959947 95407.7 81.371 2.83068 4 0.000823975 291.086 1 temp/skin_02_1440_OF.mzML525 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005883630 134 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959947 1348520.0 20.2937 2.61781 5 0.000442505 169.036 1 temp/bld_plt2_trep_10_120_T2.mzML134 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00013654421 1332 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.959937 1062880.0 203.237 2.90982 11 0.000823975 283.169 1 temp/skin_03_360_UB.mzML1332 1 CCMSLIB00010107223 1136 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959935 730880.0 179.788 0.726179 9 0.000137329 189.112 1 temp/skin_10_0_FH.mzML1136 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135625 559 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959917 115224.0 89.9608 0.209681 6 6.10352e-05 291.086 1 temp/skin_08_90_FH.mzML559 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003138556 2322 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959916 101831.0 363.122 2.43906 7 0.000732422 300.29 1 temp/skin_09_60_UB.mzML2322 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00005435779 1625 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959913 178848.0 256.113 3.22775 9 0.000946045 293.098 1 temp/bld_plt1_10_360_1.mzML1625 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139352 1847 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959904 2004520.0 282.767 1.02898 4 0.000427246 415.212 1 temp/skin_02_1440_UB.mzML1847 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139346 1808 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959902 790587.0 282.448 0.808488 6 0.000335693 415.212 1 temp/skin_04_60_OF.mzML1808 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679257 158 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959879 2054960.0 24.3423 1.74558 4 0.000289917 166.086 1 temp/bld_plt1_01_0_1.mzML158 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00010150578 159 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959878 168610.0 23.3871 0.1399 4 3.05176e-05 218.139 1 temp/bld_plt1_11_120_1.mzML159 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00000221371 100 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95984 7738800.0 14.6377 1.93132 4 0.000289917 150.113 1 temp/skin_05_0_FH.mzML100 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005435779 1366 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959826 190145.0 213.612 3.85248 7 0.00112915 293.098 1 temp/bld_plt1_10_120_1.mzML1366 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1082 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959823 173615.0 166.479 4.68545 7 0.00137329 293.098 1 temp/bld_plt2_11_360_1.mzML1082 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135816 156 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959808 249620.0 22.5483 0.910619 3 0.000244141 268.104 1 temp/skin_10_60_OF.mzML156 1 Spectral Match to Adenosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.104 267.097 1.0 58617 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive GNPS-NIST14-MATCHES 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135816 CCMSLIB00010139352 1834 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959801 776644.0 282.855 0.0 4 0.0 415.211 1 temp/derm_000092428.mzML1834 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010150578 152 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9598 255466.0 22.496 0.979299 5 0.000213623 218.139 1 temp/bld_plt2_01_240_1.mzML152 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003136099 166 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959784 62339.5 24.3634 1.38655 8 0.000289917 209.092 1 temp/bld_plt1_03_360_1.mzML166 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00005435779 1625 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959784 143819.0 257.832 3.01951 9 0.00088501 293.098 1 temp/bld_plt1_11_600_1.mzML1625 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435780 117 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959765 971552.0 17.4319 2.71199 11 0.000854492 315.08 1 temp/bld_plt1_11_30_1.mzML117 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010139352 1833 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959741 1186310.0 283.195 0.66149 4 0.000274658 415.212 1 temp/skin_10_30_FH.mzML1833 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010150578 163 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959739 105790.0 23.9931 0.699499 4 0.000152588 218.139 1 temp/bld_plt1_05_60_1.mzML163 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010139346 1812 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95973 1460120.0 283.27 0.881987 6 0.000366211 415.212 1 temp/skin_09_1440_UB.mzML1812 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139352 1848 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959724 1037900.0 281.524 1.02898 4 0.000427246 415.212 1 temp/skin_07_360_UB.mzML1848 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00000221371 105 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959719 6335430.0 15.4607 3.45606 4 0.000518799 150.112 1 temp/skin_10_120_OF.mzML105 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010139346 1838 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959719 1509170.0 281.709 0.587991 6 0.000244141 415.211 1 temp/skin_10_360_FH.mzML1838 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679971 581 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959707 148224.0 89.808 0.524202 7 0.000152588 291.086 1 temp/skin_08_720_OF.mzML581 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010107223 1151 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959678 886478.0 179.9 0.0806865 9 1.52588e-05 189.112 1 temp/skin_05_60_UB.mzML1151 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003138786 1738 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959678 24374.5 276.233 0.446174 7 9.15527e-05 205.195 1 temp/bld_plt1_04_240_1.mzML1738 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.195 0.0 1.0 515695 3.0 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138786 CCMSLIB00005435779 88 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959655 225415.0 13.2169 3.85248 8 0.00112915 293.098 1 temp/bld_plt1_01_360_1.mzML88 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1853 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959635 934002.0 282.076 1.02898 6 0.000427246 415.212 1 temp/skin_09_600_FH.mzML1853 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003138424 1989 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959628 229363.0 312.982 29.9869 3 0.00912476 304.3 1 temp/bld_plt2_10_240_1.mzML1989 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135796 909 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959623 255161.0 139.916 0.112598 5 3.05176e-05 271.032 1 temp/bld_plt1_01_600_1.mzML909 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010139352 1855 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95962 1017550.0 283.01 1.24948 4 0.000518799 415.212 1 temp/skin_09_30_FH.mzML1855 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139346 1817 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9596 1942760.0 283.221 0.808488 6 0.000335693 415.212 1 temp/skin_10_60_UB.mzML1817 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135625 601 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959588 107600.0 92.089 0.419362 6 0.00012207 291.086 1 temp/skin_09_720_OF.mzML601 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003136870 2242 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959586 107725.0 344.623 0.646415 11 0.000183105 283.263 1 temp/skin_04_120_OF.mzML2242 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003137232 102 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959576 165045.0 15.1874 6.53661 6 0.00119019 182.081 1 temp/derm_000092407.mzML102 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00000579756 1516 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959565 95139.0 237.203 1.5089 4 0.000289917 192.138 1 temp/bld_plt1_03_480_1.mzML1516 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00006679469 616 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959554 132517.0 94.7283 1.77954 2 0.000320435 180.066 1 temp/bld_plt1_05_240_1.mzML616 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00005435780 132 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959548 1879210.0 19.8229 2.71199 13 0.000854492 315.08 1 temp/bld_plt2_08_09_1.mzML132 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003136870 2599 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959543 175774.0 414.545 1.72377 11 0.000488281 283.263 1 temp/bld_plt1_02_0_1.mzML2599 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010107223 1169 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959529 853030.0 179.883 1.29098 9 0.000244141 189.112 1 temp/skin_03_0_FH.mzML1169 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000221371 99 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959523 6414730.0 14.5714 3.45606 4 0.000518799 150.112 1 temp/skin_10_120_UB.mzML99 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010139346 1831 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95952 2022170.0 282.964 1.10248 6 0.000457764 415.212 1 temp/skin_07_480_UB.mzML1831 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013654421 1310 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.959505 522741.0 203.326 3.34091 10 0.000946045 283.169 1 temp/skin_10_120_OF.mzML1310 1 CCMSLIB00010139346 1800 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959503 2087590.0 282.346 1.76397 6 0.000732422 415.212 1 temp/skin_07_120_FH.mzML1800 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1818 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959502 1002830.0 282.948 0.146998 6 6.10352e-05 415.211 1 temp/skin_07_90_OF.mzML1818 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010114542 2612 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959499 99582.3 418.834 1.71275 6 0.000457764 267.268 1 temp/bld_plt1_trep_10_120_T1.mzML2612 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00010139346 1808 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959471 1730440.0 283.371 0.293996 6 0.00012207 415.211 1 temp/skin_07_60_FH.mzML1808 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003136069 163 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959466 93461.3 24.7997 0.510835 9 0.000106812 209.092 1 temp/bld_plt1_02_480_1.mzML163 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00003135796 944 ccms_peak/raw_data/skin_blank_31.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959466 110243.0 139.432 0.562988 5 0.000152588 271.032 1 temp/skin_blank_31.mzML944 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010139346 1827 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959433 1424370.0 282.651 0.955486 6 0.000396729 415.212 1 temp/skin_08_30_OF.mzML1827 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 130 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959403 192129.0 19.1691 4.26896 8 0.00125122 293.098 1 temp/skin_07_90_FH.mzML130 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134625 895 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959391 157914.0 139.992 0.838723 7 0.000244141 291.086 1 temp/skin_01_480_FH.mzML895 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00003135625 571 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95937 135781.0 90.8556 1.0484 7 0.000305176 291.086 1 temp/skin_01_600_FH.mzML571 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003135796 936 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959369 1110640.0 139.935 0.788184 6 0.000213623 271.032 1 temp/derm_000092422.mzML936 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000221371 98 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959356 5953010.0 14.4648 3.45606 4 0.000518799 150.112 1 temp/skin_10_360_UB.mzML98 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010139352 1807 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959351 691767.0 281.928 0.367495 4 0.000152588 415.211 1 temp/skin_02_90_FH.mzML1807 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135796 904 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959348 125502.0 139.231 0.337793 5 9.15527e-05 271.032 1 temp/bld_plt1_05_1440_1.mzML904 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010139346 1847 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959312 1462120.0 283.022 0.440994 6 0.000183105 415.211 1 temp/skin_01_480_OF.mzML1847 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1848 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959301 953633.0 282.868 0.881987 6 0.000366211 415.211 1 temp/skin_03_120_OF.mzML1848 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006683813 152 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959296 67221.3 22.4258 2.74552 6 0.000411987 150.058 1 temp/bld_plt2_02_720_1.mzML152 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA032716 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006683813 CCMSLIB00005435780 131 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959291 1582360.0 19.3379 2.90571 11 0.000915527 315.08 1 temp/bld_plt1_11_600_1.mzML131 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010139346 1843 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959278 1032550.0 282.482 1.10248 7 0.000457764 415.212 1 temp/skin_05_600_OF.mzML1843 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1860 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959274 1278950.0 282.656 1.32298 6 0.000549316 415.212 1 temp/skin_03_480_OF.mzML1860 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010107223 1168 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959266 582540.0 179.451 0.806865 9 0.000152588 189.112 1 temp/skin_04_120_OF.mzML1168 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010139346 1806 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959259 1310620.0 282.622 0.955486 6 0.000396729 415.212 1 temp/skin_10_0_FH.mzML1806 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005738362 270 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959235 196783.0 41.866 1.04157 7 0.000213623 205.097 1 temp/bld_plt1_01_120_1.mzML270 1 Massbank:RP000502 L-Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI qTof Isolated Massbank Massbank M+H 205.097 0.0 1.0 73-22-3 c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00005738362 CCMSLIB00006679518 289 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959211 126033.0 44.216 0.967173 6 0.000198364 205.097 1 temp/skin_07_600_UB.mzML289 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464429 159 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959205 56530.0 23.7447 1.89739 8 0.000396729 209.092 1 temp/bld_plt1_01_600_1.mzML159 1 KYNURENINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 209.092 208.085 1.0 343-65-7 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 1.0 Positive GNPS-MSMLS 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464429 CCMSLIB00010139346 1828 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959194 1764230.0 282.961 0.220497 6 9.15527e-05 415.211 1 temp/skin_10_1440_UB.mzML1828 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 1713 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959185 108129.0 271.591 4.06072 8 0.00119019 293.098 1 temp/bld_plt1_02_60_1.mzML1713 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1815 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959181 2117270.0 282.215 1.32298 6 0.000549316 415.212 1 temp/skin_07_600_FH.mzML1815 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135796 903 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959167 65830.8 139.591 0.225195 4 6.10352e-05 271.032 1 temp/bld_plt1_07_600_1.mzML903 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006416634 131 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959162 219035.0 19.1968 21.8544 2 0.00585938 268.104 1 temp/skin_11_480_FH.mzML131 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00010107223 1141 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959147 528409.0 179.613 0.484119 9 9.15527e-05 189.112 1 temp/skin_02_120_UB.mzML1141 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679518 290 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959141 191332.0 44.4548 1.56236 6 0.000320435 205.097 1 temp/bld_plt2_04_360_1.mzML290 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010139352 1805 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959138 3285610.0 282.664 1.54348 4 0.000640869 415.212 1 temp/skin_07_90_FH.mzML1805 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139346 1828 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959137 669011.0 282.317 0.146998 6 6.10352e-05 415.211 1 temp/skin_09_120_FH.mzML1828 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139352 1823 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959129 618352.0 281.765 0.514492 4 0.000213623 415.211 1 temp/skin_10_600_UB.mzML1823 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005435779 891 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959128 137816.0 136.222 3.9566 8 0.00115967 293.098 1 temp/bld_plt2_08_09_1.mzML891 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1823 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959126 715167.0 282.945 0.514492 6 0.000213623 415.211 1 temp/skin_08_360_UB.mzML1823 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1816 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959103 524402.0 283.052 1.17598 6 0.000488281 415.211 1 temp/skin_09_30_UB.mzML1816 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010107223 1185 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959102 940037.0 179.944 0.726179 8 0.000137329 189.112 1 temp/skin_03_90_UB.mzML1185 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006679518 274 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959083 115232.0 43.0054 0.967173 6 0.000198364 205.097 1 temp/bld_plt1_10_120_1.mzML274 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00000221371 114 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959078 4755060.0 16.7629 2.23627 4 0.000335693 150.113 1 temp/skin_10_90_FH.mzML114 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00000223785 1324 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959051 162870.0 205.353 0.357391 2 9.15527e-05 256.17 1 temp/bld_plt2_04_360_1.mzML1324 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00010139346 1832 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959048 1474060.0 282.651 0.881987 6 0.000366211 415.212 1 temp/skin_07_720_OF.mzML1832 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139352 1896 ccms_peak/raw_data/skin_blank_09.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959034 1567600.0 282.543 0.146998 4 6.10352e-05 415.211 1 temp/skin_blank_09.mzML1896 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139352 1844 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.959003 1713530.0 283.461 0.514492 4 0.000213623 415.211 1 temp/skin_04_360_UB.mzML1844 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010107223 1178 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95899 902997.0 179.079 0.887552 9 0.000167847 189.112 1 temp/skin_11_90_OF.mzML1178 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003134529 1661 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958982 130007.0 261.253 1.04121 7 0.000305176 293.098 1 temp/bld_plt1_05_240_1.mzML1661 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00010139352 1813 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958978 284914.0 283.888 1.61698 4 0.000671387 415.212 1 temp/bld_plt2_09_0_1.mzML1813 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003134732 2342 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958976 843510.0 363.551 2.33743 7 0.000701904 300.29 1 temp/skin_10_480_UB.mzML2342 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 1.0 544310 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) 3.0 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 CCMSLIB00010139346 1806 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95896 957509.0 282.405 0.220497 6 9.15527e-05 415.211 1 temp/skin_02_0_UB.mzML1806 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139352 1824 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95894 1210900.0 282.685 0.514492 4 0.000213623 415.211 1 temp/skin_02_120_OF.mzML1824 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139352 1812 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958875 1489070.0 282.803 0.220497 4 9.15527e-05 415.211 1 temp/skin_01_240_UB.mzML1812 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010140771 2120 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958866 177565.0 324.725 0.307038 5 9.15527e-05 298.18 1 temp/skin_11_90_UB.mzML2120 1 ibuprofen piconol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 298.18 297.173 1.0 CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 """InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3""" ACEWLPOYLGNNHV-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 298.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H23NO2 ACEWLPOYLGNNHV-UHFFFAOYSA-N ACEWLPOYLGNNHV Lipids and lipid-like molecules Prenol lipids Monoterpenoids Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140771 CCMSLIB00003138556 2361 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958854 90554.9 363.848 1.93092 8 0.000579834 300.29 1 temp/skin_05_360_FH.mzML2361 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00010139346 1877 ccms_peak/raw_data/skin_blank_29.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958824 628729.0 280.811 2.13147 7 0.00088501 415.212 1 temp/skin_blank_29.mzML1877 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003134732 2375 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958821 130846.0 365.165 3.3537 8 0.00100708 300.29 1 temp/skin_09_0_OF.mzML2375 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 1.0 544310 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) 3.0 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 CCMSLIB00000221371 93 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958765 5808620.0 13.934 2.94781 4 0.000442505 150.113 1 temp/skin_10_60_FH.mzML93 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010139346 1844 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958748 1562690.0 283.48 0.66149 6 0.000274658 415.212 1 temp/skin_07_240_UB.mzML1844 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 701 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958733 128523.0 106.117 4.47721 7 0.00131226 293.098 1 temp/bld_plt2_trep_10_120_T2.mzML701 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000221719 207 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958707 55745.6 31.734 0.0977645 3 1.52588e-05 156.077 1 temp/bld_plt2_08_09_1.mzML207 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00010139352 1838 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958694 705321.0 282.791 0.514492 4 0.000213623 415.211 1 temp/skin_05_120_FH.mzML1838 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010114542 2634 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958684 37600.9 416.622 1.82693 6 0.000488281 267.268 1 temp/bld_plt2_07_720_1.mzML2634 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00005435779 701 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958682 191008.0 106.248 4.58133 8 0.00134277 293.098 1 temp/bld_plt2_09_90_1.mzML701 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010107223 1183 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958668 601719.0 180.427 0.564806 9 0.000106812 189.112 1 temp/skin_05_600_UB.mzML1183 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010139346 1785 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958656 221794.0 283.868 1.76397 6 0.000732422 415.212 1 temp/bld_plt1_trep_10_120_T1.mzML1785 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006356283 1685 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958644 187959.0 262.222 83.1718 2 0.0147247 177.055 1 temp/skin_10_60_UB.mzML1685 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010139352 1806 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958631 718187.0 282.525 0.367495 4 0.000152588 415.211 1 temp/skin_02_30_OF.mzML1806 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005435780 122 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958626 2941940.0 18.2845 3.29313 12 0.0010376 315.08 1 temp/bld_plt2_08_60_1.mzML122 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005435779 1536 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958622 186451.0 240.946 3.12363 7 0.000915527 293.098 1 temp/bld_plt1_01_360_1.mzML1536 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 694 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95862 181092.0 108.138 0.733883 7 0.000213623 291.086 1 temp/skin_10_480_UB.mzML694 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010139352 1810 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958614 612789.0 282.742 0.587991 4 0.000244141 415.211 1 temp/skin_08_1440_OF.mzML1810 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139346 1839 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958606 871980.0 282.408 0.808488 6 0.000335693 415.212 1 temp/skin_03_30_UB.mzML1839 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003138468 1820 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9586 606948.0 289.246 0.25625 14 9.15527e-05 357.279 1 temp/bld_plt2_04_720_1.mzML1820 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1.0 474259 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00004684181 651 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958591 223254.0 103.904 0.10484 7 3.05176e-05 291.086 1 temp/skin_02_120_UB.mzML651 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00006679971 711 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958571 182839.0 108.638 1.15324 7 0.000335693 291.086 1 temp/skin_03_0_UB.mzML711 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00000222069 583 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958554 179004.0 89.7492 3.04036 7 0.00088501 291.086 1 temp/skin_05_90_FH.mzML583 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00006366826 554 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958553 140704.0 87.5521 13.2097 6 0.00384521 291.086 1 temp/skin_08_480_FH.mzML554 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00003135625 919 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958532 136951.0 142.18 1.15324 6 0.000335693 291.086 1 temp/skin_08_600_UB.mzML919 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003135796 902 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958529 1070330.0 139.103 0.562988 6 0.000152588 271.032 1 temp/derm_000092430.mzML902 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010107223 1149 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958502 625085.0 179.815 0.24206 9 4.57764e-05 189.112 1 temp/skin_02_0_FH.mzML1149 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006678666 290 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958481 98491.2 43.9639 0.967173 6 0.000198364 205.097 1 temp/skin_05_240_UB.mzML290 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00000567923 2476 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95848 179325.0 392.889 2.60419 13 0.000732422 281.248 1 temp/bld_plt1_03_480_1.mzML2476 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010108593 202 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958461 342421.0 30.8344 2.48057 5 0.000411987 166.086 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML202 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00000222069 601 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958434 286703.0 92.154 3.25004 7 0.000946045 291.086 1 temp/skin_03_600_OF.mzML601 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00010139352 1815 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958411 1004660.0 282.993 0.0734989 4 3.05176e-05 415.211 1 temp/skin_07_30_UB.mzML1815 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006678966 109 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958409 273454.0 16.1887 0.354704 5 9.15527e-05 258.11 1 temp/derm_000092432.mzML109 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00003134632 2478 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958391 480063.0 384.525 1.37306 7 0.000427246 311.164 1 temp/skin_10_1440_FH.mzML2478 1 Spectral Match to Avobenzone from NIST14 ESI IT-FT/ion trap with FTMS Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt M+H 311.164 0.0 1.0 70356091 3.0 Positive GNPS-NIST14-MATCHES 311.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134632 CCMSLIB00010139352 1838 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95839 1756290.0 282.205 1.24948 4 0.000518799 415.212 1 temp/skin_07_120_UB.mzML1838 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006679266 1318 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958384 132943.0 205.428 0.357391 3 9.15527e-05 256.17 1 temp/skin_09_360_UB.mzML1318 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00010145054 123 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958381 289134.0 18.2461 0.448544 6 7.62939e-05 170.092 1 temp/bld_plt2_09_720_1.mzML123 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00010107223 1173 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958372 726696.0 179.678 0.564806 9 0.000106812 189.112 1 temp/skin_04_360_OF.mzML1173 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000221371 95 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95837 5961970.0 14.1684 2.64287 4 0.000396729 150.113 1 temp/skin_10_360_FH.mzML95 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010107223 1137 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958359 496144.0 179.195 1.45236 9 0.000274658 189.112 1 temp/skin_05_720_FH.mzML1137 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000223785 1332 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958358 128079.0 205.178 0.833911 2 0.000213623 256.17 1 temp/bld_plt2_08_1440_1.mzML1332 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00003139989 693 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958348 143378.0 110.703 0.524202 8 0.000152588 291.086 1 temp/skin_07_480_FH.mzML693 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 1168 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958331 241682.0 181.489 3.9566 9 0.00115967 293.098 1 temp/bld_plt1_08_240_1.mzML1168 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 807 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958329 118935.0 123.819 4.26896 7 0.00125122 293.098 1 temp/bld_plt2_trep_07_120_T2.mzML807 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000221371 94 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958327 5523230.0 14.0664 1.82968 4 0.000274658 150.113 1 temp/skin_10_720_UB.mzML94 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006112904 593 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958321 202001.0 92.1578 3.04036 8 0.00088501 291.086 1 temp/skin_05_240_UB.mzML593 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.087 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.087 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112904 CCMSLIB00006679469 613 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958293 102102.0 95.5918 1.6948 2 0.000305176 180.066 1 temp/bld_plt1_03_480_1.mzML613 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00013655151 216 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.958268 130363.0 33.021 2.46641 9 0.000579834 235.093 1 temp/bld_plt1_08_600_1.mzML216 1 CCMSLIB00006366826 698 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958268 187492.0 105.86 13.1049 6 0.0038147 291.086 1 temp/skin_11_360_OF.mzML698 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00010107223 1147 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958254 625180.0 179.562 0.726179 8 0.000137329 189.112 1 temp/skin_09_0_UB.mzML1147 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010107223 1170 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958224 469008.0 181.144 0.806865 9 0.000152588 189.112 1 temp/skin_10_360_OF.mzML1170 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003139989 698 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958205 212200.0 107.797 0.10484 8 3.05176e-05 291.086 1 temp/skin_05_120_UB.mzML698 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00010139351 1814 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958204 1609560.0 282.435 0.734989 5 0.000305176 415.212 1 temp/skin_02_600_OF.mzML1814 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139351 CCMSLIB00013655151 218 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.9582 133802.0 33.8031 2.20679 9 0.000518799 235.093 1 temp/bld_plt1_08_30_1.mzML218 1 CCMSLIB00003134632 2453 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958194 326493.0 383.383 1.86344 7 0.000579834 311.165 1 temp/skin_10_90_UB.mzML2453 1 Spectral Match to Avobenzone from NIST14 ESI IT-FT/ion trap with FTMS Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt M+H 311.164 0.0 1.0 70356091 3.0 Positive GNPS-NIST14-MATCHES 311.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134632 CCMSLIB00010139352 1855 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958193 1815200.0 282.488 1.02898 4 0.000427246 415.212 1 temp/skin_05_240_OF.mzML1855 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005883630 127 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958189 125921.0 18.9359 1.44431 5 0.000244141 169.036 1 temp/bld_plt1_trep_10_120_T2.mzML127 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00006681786 1351 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958182 226035.0 205.347 1.31043 3 0.000335693 256.17 1 temp/skin_11_720_UB.mzML1351 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00010139346 1854 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958174 2379880.0 282.508 1.32298 6 0.000549316 415.212 1 temp/skin_03_720_OF.mzML1854 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135625 588 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958155 97826.0 91.0851 0.943564 6 0.000274658 291.086 1 temp/skin_05_120_FH.mzML588 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006679971 586 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958151 173672.0 90.0571 0.209681 7 6.10352e-05 291.086 1 temp/skin_03_60_FH.mzML586 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00000579756 1512 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958141 94179.2 236.929 1.58832 4 0.000305176 192.138 1 temp/bld_plt1_07_600_1.mzML1512 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00010139352 1837 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958132 6060220.0 283.566 0.587991 4 0.000244141 415.211 1 temp/skin_07_360_FH.mzML1837 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006679469 642 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958108 179270.0 98.1607 1.2711 2 0.000228882 180.066 1 temp/bld_plt2_trep_09_120_T2.mzML642 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003139023 275 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958096 74557.9 42.1801 0.892775 6 0.000183105 205.097 1 temp/skin_09_90_UB.mzML275 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00000205165 271 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95809 87903.1 41.7744 1.04157 7 0.000213623 205.097 1 temp/bld_plt1_11_600_1.mzML271 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006366826 554 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958067 96649.5 86.5262 12.5807 6 0.00366211 291.086 1 temp/skin_05_60_FH.mzML554 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00005435779 1288 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958065 158612.0 197.128 4.78957 7 0.00140381 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML1288 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010113123 2466 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958046 386698.0 385.685 1.99122 5 0.000579834 291.196 1 temp/skin_10_60_UB.mzML2466 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00006679518 284 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958027 73814.9 42.9594 1.56236 6 0.000320435 205.097 1 temp/skin_09_120_FH.mzML284 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005883618 160 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958025 73867.1 24.0259 0.729764 9 0.000152588 209.092 1 temp/bld_plt2_03_60_1.mzML160 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00010139346 1823 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958021 1703110.0 282.53 0.66149 6 0.000274658 415.212 1 temp/skin_10_720_OF.mzML1823 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003134625 679 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958015 174664.0 106.46 0.629043 8 0.000183105 291.086 1 temp/skin_05_60_OF.mzML679 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00010139352 1851 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958006 3704080.0 284.111 0.220497 4 9.15527e-05 415.211 1 temp/skin_04_60_FH.mzML1851 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010111124 679 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.958003 150065.0 104.69 0.10484 6 3.05176e-05 291.086 1 temp/skin_09_480_FH.mzML679 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00010139346 1812 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957978 2382540.0 282.288 1.24948 6 0.000518799 415.212 1 temp/skin_08_120_UB.mzML1812 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010113123 2471 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957935 398438.0 384.914 1.57202 5 0.000457764 291.195 1 temp/skin_10_0_UB.mzML2471 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00013655151 113 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.957935 135692.0 17.2458 2.3366 8 0.000549316 235.093 1 temp/bld_plt2_blk_01.mzML113 1 CCMSLIB00010139346 1817 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957928 1167350.0 282.684 0.587991 6 0.000244141 415.211 1 temp/skin_08_60_FH.mzML1817 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 1551 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957923 185535.0 242.691 3.85248 8 0.00112915 293.098 1 temp/bld_plt1_11_480_1.mzML1551 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679657 140 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957922 240055.0 20.7316 1.85753 4 0.000289917 156.077 1 temp/skin_02_360_UB.mzML140 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006678666 294 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957921 97207.8 44.7966 1.33916 6 0.000274658 205.097 1 temp/skin_07_720_FH.mzML294 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006366826 578 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957907 193315.0 88.0864 13.6291 7 0.00396729 291.086 1 temp/skin_11_600_OF.mzML578 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00006366909 545 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957906 34817.2 85.9812 12.4758 5 0.00363159 291.086 1 temp/skin_01_600_UB.mzML545 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010139346 1810 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957896 690178.0 283.13 0.587991 6 0.000244141 415.211 1 temp/derm_000092451.mzML1810 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1830 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957895 1477600.0 282.194 0.146998 6 6.10352e-05 415.211 1 temp/skin_02_360_FH.mzML1830 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013655151 119 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.957893 233637.0 17.657 1.75245 9 0.000411987 235.092 1 temp/bld_plt2_09_240_1.mzML119 1 CCMSLIB00005435780 119 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957889 2257750.0 17.799 2.61514 11 0.000823975 315.08 1 temp/bld_plt2_03_60_1.mzML119 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003140183 1307 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957882 170226.0 205.991 2.10051 14 0.000762939 363.217 1 temp/bld_plt1_07_1440_1.mzML1307 1 Spectral Match to Hydrocortisone from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 363.216 0.0 1.0 50237 3.0 Positive GNPS-NIST14-MATCHES 363.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140183 CCMSLIB00003135796 928 ccms_peak/raw_data/derm_000092443.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957877 484793.0 138.671 0.788184 5 0.000213623 271.032 1 temp/derm_000092443.mzML928 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003136069 160 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957873 50538.0 23.859 1.67846 9 0.000350952 209.092 1 temp/bld_plt1_trep_09_120_T3.mzML160 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00010145054 195 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957866 75101.4 29.5058 0.448544 6 7.62939e-05 170.092 1 temp/bld_plt2_09_480_1.mzML195 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00005435780 117 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957866 1152370.0 17.2709 3.38999 12 0.00106812 315.08 1 temp/bld_plt2_11_60_1.mzML117 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006679971 905 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957855 172054.0 141.724 1.15324 7 0.000335693 291.086 1 temp/skin_10_60_OF.mzML905 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010139346 1834 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957855 720146.0 282.375 0.146998 6 6.10352e-05 415.211 1 temp/skin_09_600_OF.mzML1834 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1839 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957852 743702.0 283.134 0.367495 6 0.000152588 415.211 1 temp/skin_04_60_UB.mzML1839 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010111615 261 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95785 138983.0 39.5144 1.48044 7 0.000305176 206.139 1 temp/skin_04_0_FH.mzML261 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00010139346 1838 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957827 1268940.0 282.204 0.0 6 0.0 415.211 1 temp/skin_11_360_FH.mzML1838 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003134529 594 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957815 140927.0 90.8712 0.728845 7 0.000213623 293.098 1 temp/bld_plt2_trep_09_120_T2.mzML594 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003135796 932 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957815 891758.0 140.212 0.675586 6 0.000183105 271.032 1 temp/derm_000092388.mzML932 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005732453 131 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957807 206161.0 19.3674 0.341482 2 9.15527e-05 268.104 1 temp/skin_11_240_FH.mzML131 1 Massbank:EQ330401 Adenosine|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol ESI Hybrid FT Isolated Massbank Massbank M+H 268.104 0.0 1.0 58-61-7 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive MASSBANK 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005732453 CCMSLIB00003138424 2062 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957801 200826.0 315.22 29.5858 3 0.00900269 304.3 1 temp/skin_11_60_UB.mzML2062 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005435779 204 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957799 196926.0 31.1324 4.47721 8 0.00131226 293.098 1 temp/bld_plt2_blk_03.mzML204 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1836 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957784 890805.0 282.636 0.881987 6 0.000366211 415.211 1 temp/skin_05_360_UB.mzML1836 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003138556 2361 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957775 62534.3 362.717 2.33743 8 0.000701904 300.29 1 temp/skin_03_30_UB.mzML2361 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00010150578 152 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957771 123828.0 22.3127 0.839399 4 0.000183105 218.139 1 temp/bld_plt1_10_600_1.mzML152 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010107223 1150 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957738 639162.0 179.787 0.24206 8 4.57764e-05 189.112 1 temp/skin_08_0_FH.mzML1150 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005435779 1614 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957737 163265.0 256.339 3.12363 7 0.000915527 293.098 1 temp/bld_plt1_02_60_1.mzML1614 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 90 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957731 304973.0 13.4841 4.26896 8 0.00125122 293.098 1 temp/bld_plt1_01_720_1.mzML90 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135625 677 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957697 129516.0 104.97 0.838723 7 0.000244141 291.086 1 temp/skin_08_720_OF.mzML677 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010135391 218 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957692 98345.4 32.6377 0.444132 7 9.15527e-05 206.139 1 temp/derm_000092425.mzML218 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00006679657 197 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957677 67403.8 30.1033 0.195529 3 3.05176e-05 156.077 1 temp/bld_plt2_trep_09_120_T1.mzML197 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435779 511 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957674 232730.0 78.3446 4.26896 8 0.00125122 293.098 1 temp/bld_plt2_trep_09_120_T1.mzML511 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1839 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957673 730400.0 282.48 1.02898 6 0.000427246 415.211 1 temp/skin_07_0_UB.mzML1839 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139352 1819 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957671 921618.0 281.838 0.0734989 4 3.05176e-05 415.211 1 temp/skin_10_120_OF.mzML1819 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006679266 1329 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95765 146859.0 205.296 0.714781 3 0.000183105 256.17 1 temp/bld_plt1_01_720_1.mzML1329 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00013654421 1346 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.957629 680191.0 203.168 2.15542 10 0.000610352 283.169 1 temp/skin_11_30_FH.mzML1346 1 CCMSLIB00005883630 139 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957628 652031.0 20.58 1.98593 5 0.000335693 169.036 1 temp/bld_plt2_trep_10_120_T1.mzML139 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010139352 1805 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957623 303745.0 284.267 0.881987 4 0.000366211 415.212 1 temp/bld_plt2_07_480_1.mzML1805 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005435779 985 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957601 158260.0 150.319 4.58133 8 0.00134277 293.098 1 temp/bld_plt2_11_60_1.mzML985 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1380 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957545 135628.0 212.936 3.85248 7 0.00112915 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML1380 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136000 308 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957538 54965.7 46.689 0.0 6 0.0 176.103 1 temp/skin_05_480_UB.mzML308 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00010139346 1817 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957537 1894510.0 282.537 1.02898 6 0.000427246 415.212 1 temp/skin_08_60_UB.mzML1817 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679971 888 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957533 193692.0 140.831 1.57261 7 0.000457764 291.086 1 temp/skin_05_720_FH.mzML888 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006115149 793 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957532 165269.0 120.32 1.36293 7 0.000396729 291.086 1 temp/skin_09_360_FH.mzML793 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00010150578 155 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957528 135113.0 23.0116 0.48965 5 0.000106812 218.139 1 temp/bld_plt2_08_480_1.mzML155 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00000221371 95 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95752 4963330.0 14.1458 1.72803 4 0.000259399 150.113 1 temp/skin_10_120_FH.mzML95 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00003135625 649 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957493 118903.0 102.706 0.524202 6 0.000152588 291.086 1 temp/skin_08_480_FH.mzML649 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003135796 889 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957457 156792.0 138.692 0.112598 5 3.05176e-05 271.032 1 temp/bld_plt1_01_0_1.mzML889 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006680056 1480 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957453 267480.0 232.723 1.6361 18 0.000762939 466.317 1 temp/bld_plt2_10_720_1.mzML1480 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680056 CCMSLIB00010139352 1844 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957446 1910930.0 282.937 0.146998 4 6.10352e-05 415.211 1 temp/skin_09_720_OF.mzML1844 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006366826 911 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957446 80911.0 138.176 12.2662 6 0.00357056 291.086 1 temp/skin_03_90_FH.mzML911 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00010125870 2627 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957444 70330.8 418.553 1.3702 6 0.000366211 267.268 1 temp/bld_plt2_04_360_1.mzML2627 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010145054 112 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957401 96383.7 17.093 0.897088 6 0.000152588 170.093 1 temp/bld_plt2_blk_01.mzML112 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00010107223 1173 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957396 544039.0 179.291 1.29098 9 0.000244141 189.112 1 temp/skin_02_720_UB.mzML1173 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003139023 277 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957392 67661.2 42.5665 0.520785 6 0.000106812 205.097 1 temp/skin_10_720_FH.mzML277 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00005435779 1654 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957388 144593.0 262.114 3.22775 7 0.000946045 293.098 1 temp/bld_plt1_07_1440_1.mzML1654 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006356283 1691 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957388 134088.0 263.42 82.9994 2 0.0146942 177.055 1 temp/bld_plt1_09_360_1.mzML1691 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006115149 659 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957379 122217.0 103.009 1.67745 7 0.000488281 291.086 1 temp/skin_10_240_UB.mzML659 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00006356283 1690 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957318 76090.4 263.097 83.6027 2 0.014801 177.055 1 temp/bld_plt2_01_30_1.mzML1690 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003136069 159 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957297 88000.4 23.9116 1.97036 9 0.000411987 209.092 1 temp/bld_plt2_07_240_1.mzML159 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00003138424 2062 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957282 223777.0 318.832 28.984 3 0.00881958 304.3 1 temp/skin_02_720_OF.mzML2062 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005767133 1924 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957269 119966.0 299.592 0.333036 3 7.62939e-05 229.086 1 temp/skin_08_1440_UB.mzML1924 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00010139346 1817 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957227 1836550.0 282.947 0.220497 6 9.15527e-05 415.211 1 temp/skin_05_60_UB.mzML1817 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006356283 1663 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957216 81051.0 262.88 82.9994 2 0.0146942 177.055 1 temp/bld_plt1_01_0_1.mzML1663 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006115153 579 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957201 104514.0 90.2628 0.419362 7 0.00012207 291.086 1 temp/skin_10_600_OF.mzML579 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00006679971 573 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957196 117522.0 88.5511 0.419362 7 0.00012207 291.086 1 temp/skin_09_90_FH.mzML573 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00000579756 1506 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957191 86583.2 237.218 1.42948 4 0.000274658 192.138 1 temp/bld_plt1_10_360_1.mzML1506 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00006679971 621 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957179 117182.0 97.7209 0.838723 7 0.000244141 291.086 1 temp/skin_10_30_FH.mzML621 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010139352 1827 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957175 1353550.0 282.831 1.02898 4 0.000427246 415.212 1 temp/skin_08_0_UB.mzML1827 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139352 1845 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957169 1615280.0 282.491 0.440994 4 0.000183105 415.211 1 temp/skin_04_600_OF.mzML1845 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139352 1831 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957167 1611640.0 282.593 0.514492 4 0.000213623 415.211 1 temp/skin_04_720_OF.mzML1831 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139346 1799 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957155 359428.0 281.365 0.808488 6 0.000335693 415.211 1 temp/skin_01_240_FH.mzML1799 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 1094 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957152 78683.7 167.356 4.26896 6 0.00125122 293.098 1 temp/bld_plt2_05_360_1.mzML1094 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006115149 732 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957144 226703.0 111.145 0.629043 7 0.000183105 291.086 1 temp/skin_11_0_OF.mzML732 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00010107223 1174 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957119 317140.0 180.56 1.37167 8 0.000259399 189.112 1 temp/skin_09_720_UB.mzML1174 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000579756 1530 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957114 85761.8 237.666 1.58832 4 0.000305176 192.138 1 temp/skin_07_0_OF.mzML1530 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00003135625 631 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957093 121975.0 99.6605 1.46777 6 0.000427246 291.086 1 temp/skin_07_600_FH.mzML631 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003135796 912 ccms_peak/raw_data/derm_000092444.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957062 791702.0 139.529 0.675586 6 0.000183105 271.032 1 temp/derm_000092444.mzML912 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003137464 2431 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.957061 233556.0 388.388 1.47359 10 0.000396729 269.226 1 temp/bld_plt1_02_60_1.mzML2431 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00013655151 121 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.957043 348618.0 18.0367 1.88226 10 0.000442505 235.092 1 temp/bld_plt1_trep_10_120_T1.mzML121 1 CCMSLIB00003136099 163 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956981 59905.4 24.222 1.60548 8 0.000335693 209.092 1 temp/bld_plt1_01_720_1.mzML163 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00010139346 1830 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95698 898853.0 281.9 0.440994 6 0.000183105 415.211 1 temp/skin_09_480_FH.mzML1830 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679518 277 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956969 150974.0 43.4045 1.33916 6 0.000274658 205.097 1 temp/bld_plt2_01_480_1.mzML277 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 284 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956967 76469.4 43.5888 1.78555 6 0.000366211 205.097 1 temp/skin_02_120_FH.mzML284 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010139352 1789 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95695 333069.0 284.278 1.69048 4 0.000701904 415.212 1 temp/bld_plt2_04_720_1.mzML1789 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139346 1820 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956949 700760.0 282.161 0.514492 6 0.000213623 415.211 1 temp/skin_10_240_OF.mzML1820 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1834 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956945 443098.0 282.087 0.0 6 0.0 415.211 1 temp/skin_05_90_OF.mzML1834 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005738623 2049 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956929 366828.0 319.195 0.109291 12 3.05176e-05 279.232 1 temp/skin_01_0_OF.mzML2049 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139352 1813 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956924 1040440.0 282.216 0.66149 4 0.000274658 415.212 1 temp/skin_08_1440_UB.mzML1813 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003139023 280 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956914 83268.2 42.5146 0.446387 6 9.15527e-05 205.097 1 temp/skin_03_30_FH.mzML280 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00003135608 291 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95691 110164.0 44.0247 12.8707 6 0.00263977 205.097 1 temp/skin_09_0_OF.mzML291 1 Spectral Match to L-Tryptophan from NIST14 ESI QqQ Isolated Data from Wolfender Data deposited by pmallard M+H 205.1 0.0 1.0 73223 3.0 Positive GNPS-NIST14-MATCHES 205.1 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135608 CCMSLIB00005435779 792 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956909 264079.0 120.794 4.37309 7 0.00128174 293.098 1 temp/bld_plt2_11_360_1.mzML792 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010129864 2047 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956899 1929880.0 315.019 0.222042 9 9.15527e-05 412.321 1 temp/skin_02_720_FH.mzML2047 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003139542 1150 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956891 440581.0 179.614 1.12961 9 0.000213623 189.112 1 temp/skin_02_360_OF.mzML1150 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00010107223 1160 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95689 606929.0 180.348 0.806865 9 0.000152588 189.112 1 temp/skin_02_480_UB.mzML1160 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010139346 1803 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956869 534809.0 282.105 0.220497 6 9.15527e-05 415.211 1 temp/skin_01_90_UB.mzML1803 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013654421 1324 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.956857 319155.0 203.202 2.47874 9 0.000701904 283.169 1 temp/skin_09_120_UB.mzML1324 1 CCMSLIB00005435779 89 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95685 208761.0 13.3241 4.58133 7 0.00134277 293.098 1 temp/bld_plt2_07_720_1.mzML89 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137232 112 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956846 150686.0 16.6761 7.37463 6 0.00134277 182.081 1 temp/derm_000092453.mzML112 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00000579756 1508 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956843 86091.7 236.553 2.06481 4 0.000396729 192.138 1 temp/bld_plt1_07_120_1.mzML1508 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00006366867 664 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956834 147972.0 100.688 13.2097 7 0.00384521 291.086 1 temp/skin_11_30_OF.mzML664 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366867 CCMSLIB00005738623 2049 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956825 503639.0 320.963 0.327873 12 9.15527e-05 279.232 1 temp/skin_01_90_OF.mzML2049 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005767848 1795 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956786 115979.0 276.384 0.639907 9 0.000183105 286.144 1 temp/skin_04_240_UB.mzML1795 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679971 686 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956785 163577.0 108.46 0.314521 7 9.15527e-05 291.086 1 temp/skin_05_60_UB.mzML686 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00000221371 94 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956739 8752620.0 13.8689 1.72803 4 0.000259399 150.113 1 temp/skin_10_60_OF.mzML94 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010139346 1820 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956739 1465300.0 283.142 0.734989 6 0.000305176 415.212 1 temp/skin_08_120_FH.mzML1820 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010107223 1189 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956739 280322.0 181.648 0.484119 8 9.15527e-05 189.112 1 temp/skin_03_360_UB.mzML1189 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00000221371 102 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956737 5323860.0 15.1098 2.64287 4 0.000396729 150.113 1 temp/skin_10_30_UB.mzML102 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00003137665 127 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956719 131225.0 18.8388 0.508414 8 0.000183105 360.15 1 temp/skin_04_240_OF.mzML127 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00006679518 277 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956713 60083.7 43.071 1.19037 5 0.000244141 205.097 1 temp/bld_plt1_04_600_1.mzML277 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00000209691 858 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9567 90904.2 133.935 2.98454 2 0.000701904 235.181 1 temp/skin_02_240_OF.mzML858 1 Massbank:EA257205 Lidocaine|2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 235.18 0.0 1.0 137-58-6 CCN(CC)CC(=O)NC1=C(C)C=CC=C1C 1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) 3.0 Positive MASSBANK 235.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H22N2O NNJVILVZKWQKPM-UHFFFAOYSA-N NNJVILVZKWQKPM Benzenoids Benzene and substituted derivatives Xylenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000209691 CCMSLIB00010139352 1821 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956683 1498380.0 281.945 0.440994 4 0.000183105 415.211 1 temp/skin_10_60_FH.mzML1821 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135796 897 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956682 173216.0 138.736 0.562988 5 0.000152588 271.032 1 temp/bld_plt1_trep_07_120_T3.mzML897 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013654421 1307 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.956674 475815.0 203.235 3.34091 9 0.000946045 283.169 1 temp/skin_08_360_UB.mzML1307 1 CCMSLIB00003135796 902 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956669 168840.0 139.545 0.0 5 0.0 271.032 1 temp/bld_plt1_03_480_1.mzML902 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010139346 1815 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956663 1004110.0 281.171 0.514492 6 0.000213623 415.211 1 temp/skin_08_240_FH.mzML1815 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005883630 139 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956663 291851.0 20.962 1.62485 5 0.000274658 169.036 1 temp/bld_plt1_11_480_1.mzML139 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00013654421 1316 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.95666 550312.0 203.157 2.90982 10 0.000823975 283.169 1 temp/skin_07_720_OF.mzML1316 1 CCMSLIB00010139346 1850 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956636 1105500.0 282.225 0.146998 6 6.10352e-05 415.211 1 temp/skin_03_60_UB.mzML1850 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 1682 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956626 142977.0 262.062 3.33187 7 0.000976562 293.098 1 temp/bld_plt1_09_360_1.mzML1682 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 294 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956626 121002.0 44.5532 1.71115 6 0.000350952 205.097 1 temp/skin_09_720_FH.mzML294 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010139346 1810 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956621 971893.0 282.394 0.367495 6 0.000152588 415.211 1 temp/skin_10_0_UB.mzML1810 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010124262 2670 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95662 269922.0 409.199 7.28594 11 0.00164795 226.18 1 temp/bld_plt1_trep_07_120_T1.mzML2670 1 VITAMIN K1 CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1.0 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3.0 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124262 CCMSLIB00006115149 771 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956581 136357.0 122.22 0.838723 8 0.000244141 291.086 1 temp/skin_09_0_UB.mzML771 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00003136528 2432 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956576 67201.7 388.584 2.83383 11 0.000762939 269.227 1 temp/bld_plt1_07_600_1.mzML2432 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00010103106 100 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956574 151520.0 14.8707 3.64698 2 0.000671387 184.095 1 temp/bld_plt2_02_720_1.mzML100 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00005435779 997 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956569 239781.0 153.706 4.26896 7 0.00125122 293.098 1 temp/bld_plt2_07_90_1.mzML997 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139352 1920 ccms_peak/raw_data/derm_condition1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956568 420019.0 283.484 0.587991 4 0.000244141 415.211 1 temp/derm_condition1.mzML1920 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139346 1830 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956506 2040770.0 283.058 1.17598 6 0.000488281 415.212 1 temp/skin_10_480_UB.mzML1830 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00000205165 276 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956498 132712.0 41.603 2.00874 7 0.000411987 205.097 1 temp/skin_08_600_FH.mzML276 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00010139352 1798 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956494 740648.0 282.029 0.808488 4 0.000335693 415.212 1 temp/skin_01_30_OF.mzML1798 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005738623 2038 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956477 411775.0 319.957 0.874329 12 0.000244141 279.232 1 temp/skin_01_90_UB.mzML2038 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000221371 103 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956473 14183700.0 14.9246 3.25276 4 0.000488281 150.113 1 temp/skin_10_30_FH.mzML103 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005435779 1535 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956424 196108.0 242.758 2.91539 8 0.000854492 293.098 1 temp/bld_plt1_11_600_1.mzML1535 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 933 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956409 846425.0 139.056 1.46377 5 0.000396729 271.032 1 temp/derm_000092426.mzML933 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010136744 908 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956408 316527.0 139.563 1.01338 6 0.000274658 271.032 1 temp/bld_plt1_11_480_1.mzML908 1 sulfamethizole ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 271.032 270.025 1.0 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 """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)""" VACCAVUAMIDAGB-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136744 CCMSLIB00003139989 902 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956408 128427.0 139.917 1.36293 8 0.000396729 291.086 1 temp/skin_04_60_UB.mzML902 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00010114338 2606 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956391 78520.3 414.704 0.690305 8 0.000183105 265.253 1 temp/bld_plt1_11_90_1.mzML2606 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003136870 2220 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956371 159504.0 342.852 0.430943 11 0.00012207 283.263 1 temp/skin_09_1440_OF.mzML2220 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005435780 130 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956364 2200290.0 19.1881 3.00256 12 0.000946045 315.08 1 temp/bld_plt2_01_1440_1.mzML130 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006366909 897 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956358 69908.8 138.581 12.8952 5 0.00375366 291.086 1 temp/skin_03_0_FH.mzML897 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010113123 2495 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95633 413987.0 388.751 1.88642 5 0.000549316 291.196 1 temp/skin_10_30_OF.mzML2495 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00005720266 2467 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956309 1150950.0 386.249 2.51523 5 0.000732422 291.196 1 temp/skin_07_600_FH.mzML2467 1 Octinoxate LC-ESI Orbitrap Commercial Daniel Petras Ralph Torres M+H 291.195 291.195 1.0 CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720266 CCMSLIB00003137206 125 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956264 101095.0 18.6986 0.847357 9 0.000305176 360.15 1 temp/skin_01_60_UB.mzML125 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Piel, Dittmann Data deposited by eriche M+NH4 360.15 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.15 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:CCMSLIB00003137206 CCMSLIB00006366826 701 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956244 127519.0 109.194 12.8952 6 0.00375366 291.086 1 temp/skin_07_720_FH.mzML701 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00006678666 285 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956235 122373.0 43.3031 0.892775 6 0.000183105 205.097 1 temp/skin_04_360_FH.mzML285 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006679971 725 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95619 226163.0 114.973 1.25809 7 0.000366211 291.086 1 temp/skin_07_600_FH.mzML725 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435780 127 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956186 2042220.0 19.0552 3.38999 11 0.00106812 315.08 1 temp/bld_plt2_07_90_1.mzML127 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010139346 1855 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956179 1181270.0 282.624 1.32298 6 0.000549316 415.211 1 temp/skin_03_0_UB.mzML1855 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679657 200 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956172 79193.5 31.4933 0.195529 3 3.05176e-05 156.077 1 temp/bld_plt1_03_90_1.mzML200 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006678666 276 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956133 67334.9 42.5258 1.93435 6 0.000396729 205.097 1 temp/bld_plt1_trep_10_120_T3.mzML276 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00010139352 1823 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95612 811222.0 281.673 0.66149 4 0.000274658 415.211 1 temp/skin_05_60_FH.mzML1823 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139352 1821 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956105 731165.0 283.928 0.293996 4 0.00012207 415.211 1 temp/derm_000092374.mzML1821 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010145053 156 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956102 73173.8 23.5815 0.269126 7 4.57764e-05 170.092 1 temp/bld_plt2_09_30_1.mzML156 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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:CCMSLIB00010145053 CCMSLIB00005883618 162 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956094 57634.2 23.8485 1.60548 9 0.000335693 209.092 1 temp/bld_plt2_11_240_1.mzML162 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00013654421 1341 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.956086 1451250.0 203.079 2.15542 11 0.000610352 283.169 1 temp/skin_11_240_OF.mzML1341 1 CCMSLIB00010139346 1803 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956079 468181.0 281.658 0.0734989 6 3.05176e-05 415.211 1 temp/skin_09_60_UB.mzML1803 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005883624 162 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956064 83099.3 23.5724 1.82441 9 0.00038147 209.092 1 temp/bld_plt2_02_30_1.mzML162 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883624 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95605 863464.0 15.968 1.58813 2 0.000579834 365.106 1 temp/skin_01_720_UB.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00006679657 196 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956044 73563.5 29.8177 0.293293 4 4.57764e-05 156.077 1 temp/bld_plt2_09_90_1.mzML196 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003134529 1283 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956041 181727.0 197.811 1.14533 7 0.000335693 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML1283 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003137706 134 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956032 192946.0 19.7263 0.341482 3 9.15527e-05 268.104 1 temp/skin_04_120_OF.mzML134 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.104 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137706 CCMSLIB00003135625 886 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.956012 171035.0 140.149 1.36293 6 0.000396729 291.086 1 temp/skin_02_0_UB.mzML886 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010139346 1794 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955976 979260.0 281.617 0.146998 6 6.10352e-05 415.211 1 temp/skin_01_60_UB.mzML1794 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010145118 91 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955969 154536.0 13.5161 1.35357 7 0.000396729 293.098 1 temp/bld_plt1_04_240_1.mzML91 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005767133 1948 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95595 155880.0 300.179 0.333036 3 7.62939e-05 229.086 1 temp/skin_05_0_UB.mzML1948 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00000221371 103 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955943 5607190.0 15.0968 2.84616 4 0.000427246 150.113 1 temp/skin_05_90_OF.mzML103 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006679518 293 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95594 124569.0 44.2509 1.19037 6 0.000244141 205.097 1 temp/skin_05_120_OF.mzML293 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137665 129 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955912 122110.0 19.0856 1.1863 8 0.000427246 360.15 1 temp/skin_01_480_UB.mzML129 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00010139346 1826 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955875 3640540.0 283.022 1.17598 6 0.000488281 415.212 1 temp/skin_07_480_OF.mzML1826 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005883630 142 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955854 484436.0 20.6692 1.08323 5 0.000183105 169.036 1 temp/bld_plt2_03_240_1.mzML142 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005435780 117 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955839 1594970.0 17.6327 2.51828 11 0.000793457 315.08 1 temp/bld_plt1_01_360_1.mzML117 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006679469 636 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955838 128179.0 97.3879 1.2711 2 0.000228882 180.066 1 temp/bld_plt2_02_30_1.mzML636 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010111124 588 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955826 227908.0 89.9867 0.733883 7 0.000213623 291.086 1 temp/skin_03_240_OF.mzML588 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00010139346 1815 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955799 2188610.0 282.137 0.367495 6 0.000152588 415.211 1 temp/skin_02_90_OF.mzML1815 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139352 1817 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955784 618228.0 282.168 0.146998 4 6.10352e-05 415.211 1 temp/skin_03_0_OF.mzML1817 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005767848 1810 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955781 120817.0 276.417 0.95986 9 0.000274658 286.144 1 temp/skin_04_90_UB.mzML1810 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006679139 300 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955745 47261.4 44.7476 0.346588 6 6.10352e-05 176.103 1 temp/skin_03_90_UB.mzML300 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00006679469 622 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955743 154681.0 95.8844 1.61006 2 0.000289917 180.066 1 temp/bld_plt1_01_360_1.mzML622 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00013654421 1319 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.955739 605960.0 202.96 3.12537 11 0.00088501 283.169 1 temp/skin_08_600_UB.mzML1319 1 CCMSLIB00010139352 1836 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955736 846266.0 281.921 0.808488 4 0.000335693 415.212 1 temp/skin_09_0_OF.mzML1836 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006679518 306 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955731 202122.0 46.8322 1.41356 6 0.000289917 205.097 1 temp/skin_04_30_FH.mzML306 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 298 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955728 47000.5 45.622 1.78555 6 0.000366211 205.097 1 temp/derm_000092376.mzML298 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006678905 141 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955701 185072.0 21.2395 2.64383 5 0.000396729 150.058 1 temp/skin_02_1440_FH.mzML141 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00005435779 686 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9557 178210.0 104.617 3.54012 7 0.0010376 293.098 1 temp/bld_plt2_10_240_1.mzML686 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010133244 149 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955679 145487.0 21.7349 0.324491 8 7.62939e-05 235.119 1 temp/skin_09_90_OF_20200811221253.mzML149 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005435779 583 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955668 215091.0 89.6173 4.47721 7 0.00131226 293.098 1 temp/bld_plt2_10_90_1.mzML583 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010136744 915 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955661 134958.0 138.968 1.23858 6 0.000335693 271.032 1 temp/bld_plt2_09_240_1.mzML915 1 sulfamethizole ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 271.032 270.025 1.0 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 """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)""" VACCAVUAMIDAGB-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136744 CCMSLIB00005883630 137 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955654 1153590.0 20.5107 1.80539 5 0.000305176 169.036 1 temp/bld_plt1_10_120_1.mzML137 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00006112909 561 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955651 206648.0 88.3839 0.314521 8 9.15527e-05 291.086 1 temp/skin_02_60_OF.mzML561 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00010139346 1803 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955646 674106.0 282.26 0.0 6 0.0 415.211 1 temp/skin_02_120_UB.mzML1803 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00000221719 135 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95564 199316.0 20.047 0.488822 3 7.62939e-05 156.077 1 temp/skin_09_60_FH.mzML135 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00003136025 1976 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955625 308178.0 312.92 2.60747 3 0.000793457 304.3 1 temp/bld_plt1_05_60_1.mzML1976 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010111124 648 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955621 192079.0 102.611 0.419362 8 0.00012207 291.086 1 temp/skin_02_360_UB.mzML648 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00000221371 92 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955583 6161840.0 13.8072 2.23627 4 0.000335693 150.113 1 temp/skin_10_480_OF.mzML92 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010139346 1818 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955574 2157720.0 283.712 0.808488 6 0.000335693 415.212 1 temp/skin_07_30_OF.mzML1818 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679971 589 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955573 161640.0 90.7807 0.209681 7 6.10352e-05 291.086 1 temp/skin_03_30_OF.mzML589 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010103106 101 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955567 192791.0 14.9028 4.06141 2 0.000747681 184.095 1 temp/bld_plt2_11_240_1.mzML101 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00010139346 1895 ccms_peak/raw_data/skin_blank_12.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955566 884740.0 282.117 1.17598 6 0.000488281 415.212 1 temp/skin_blank_12.mzML1895 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013655151 119 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.955561 286285.0 17.8227 1.94717 10 0.000457764 235.092 1 temp/bld_plt2_08_1440_1.mzML119 1 CCMSLIB00006679469 625 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955559 158839.0 96.272 0.93214 2 0.000167847 180.066 1 temp/bld_plt2_03_720_1.mzML625 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00005435779 1076 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955553 100595.0 165.364 4.47721 7 0.00131226 293.098 1 temp/bld_plt2_07_720_1.mzML1076 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013655151 221 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.955546 84963.4 34.3133 2.3366 9 0.000549316 235.093 1 temp/bld_plt1_trep_07_120_T3.mzML221 1 CCMSLIB00006679469 625 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955526 170848.0 96.2037 1.6948 2 0.000305176 180.066 1 temp/bld_plt1_05_1440_1.mzML625 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00005435779 801 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955517 95972.8 121.334 3.85248 7 0.00112915 293.098 1 temp/bld_plt2_trep_10_120_T2.mzML801 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435780 133 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955505 2072700.0 19.5621 3.19628 12 0.00100708 315.08 1 temp/bld_plt2_10_90_1.mzML133 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010139346 1817 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955476 863568.0 281.884 0.514492 6 0.000213623 415.211 1 temp/skin_02_480_UB.mzML1817 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135625 566 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955475 158926.0 88.8398 0.10484 7 3.05176e-05 291.086 1 temp/skin_10_720_FH.mzML566 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006681951 147 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955472 122386.0 21.4425 3.66069 5 0.000549316 150.059 1 temp/skin_09_360_FH.mzML147 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA036476 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006681951 CCMSLIB00013654421 1310 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.955455 422051.0 202.9 3.23314 10 0.000915527 283.169 1 temp/skin_07_480_OF.mzML1310 1 CCMSLIB00006356283 1722 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955454 393472.0 262.754 82.9994 2 0.0146942 177.055 1 temp/skin_03_360_UB.mzML1722 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010139346 1844 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955453 2265880.0 282.991 1.69048 6 0.000701904 415.211 1 temp/skin_10_480_OF.mzML1844 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1815 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955394 1650620.0 282.348 0.808488 6 0.000335693 415.212 1 temp/skin_01_480_FH.mzML1815 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00000222069 586 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955387 265038.0 90.0092 2.93552 7 0.000854492 291.086 1 temp/skin_05_360_UB.mzML586 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00003139989 577 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955377 176409.0 88.4032 0.10484 8 3.05176e-05 291.086 1 temp/skin_03_30_FH.mzML577 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00000221371 102 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955373 4634600.0 14.9536 2.43957 4 0.000366211 150.113 1 temp/skin_11_120_FH.mzML102 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00000221371 100 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955372 6949280.0 14.807 2.33792 4 0.000350952 150.113 1 temp/skin_10_480_FH.mzML100 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00003134732 2360 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955358 366807.0 365.389 2.54068 8 0.000762939 300.29 1 temp/skin_10_600_UB.mzML2360 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 1.0 544310 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) 3.0 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 CCMSLIB00006680034 1763 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955354 130226.0 276.747 0.804951 13 0.000274658 341.211 1 temp/bld_plt1_03_480_1.mzML1763 1 CANRENONE ESI Orbitrap isolated MoNA MoNA:MoNA038782 M+H 341.211 0.0 1.0 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""" 3.0 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 CCMSLIB00006679971 693 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955334 170408.0 107.451 2.09681 7 0.000610352 291.087 1 temp/skin_08_720_UB.mzML693 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010139346 1852 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955324 1182220.0 282.103 0.587991 6 0.000244141 415.211 1 temp/skin_11_240_UB.mzML1852 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006678666 286 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955321 127784.0 43.7462 2.30634 6 0.000473022 205.097 1 temp/bld_plt2_07_240_1.mzML286 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006679518 284 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955302 83931.9 43.1252 2.08314 5 0.000427246 205.097 1 temp/bld_plt2_03_240_1.mzML284 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435780 130 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955297 1972100.0 19.3544 2.42142 11 0.000762939 315.08 1 temp/bld_plt1_05_1440_1.mzML130 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00000221213 585 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955292 130996.0 89.829 3.35488 5 0.000976562 291.086 1 temp/skin_11_30_UB.mzML585 1 ReSpect:PT104550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221213 CCMSLIB00010139352 1831 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955285 652469.0 282.537 1.32298 4 0.000549316 415.211 1 temp/skin_09_60_FH.mzML1831 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00000221371 99 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955278 4010330.0 14.8943 2.43957 4 0.000366211 150.113 1 temp/skin_10_0_UB.mzML99 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00000579756 1532 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955265 59330.3 237.898 1.5089 4 0.000289917 192.138 1 temp/skin_03_0_OF.mzML1532 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00003139989 883 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955243 198646.0 140.027 1.25809 8 0.000366211 291.086 1 temp/skin_01_600_UB.mzML883 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00010139346 1815 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95524 1107600.0 281.936 0.220497 6 9.15527e-05 415.211 1 temp/skin_09_600_UB.mzML1815 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139352 1826 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955231 564147.0 282.494 0.66149 4 0.000274658 415.211 1 temp/skin_01_240_OF.mzML1826 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005435779 1635 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955224 167506.0 256.47 3.22775 7 0.000946045 293.098 1 temp/bld_plt1_03_480_1.mzML1635 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010111124 682 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955223 167088.0 102.24 1.46777 6 0.000427246 291.086 1 temp/skin_11_30_FH.mzML682 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00010150578 153 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955217 174562.0 22.7329 0.909349 4 0.000198364 218.139 1 temp/bld_plt2_11_360_1.mzML153 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006679971 613 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955217 143019.0 93.1248 1.25809 7 0.000366211 291.086 1 temp/skin_03_0_UB.mzML613 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005883630 142 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955215 132308.0 21.21 2.25674 5 0.00038147 169.036 1 temp/bld_plt1_trep_07_120_T3.mzML142 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005435779 1559 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955214 129391.0 242.296 3.74836 9 0.00109863 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML1559 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 952 ccms_peak/raw_data/skin_blank_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955209 197996.0 138.95 1.12598 4 0.000305176 271.032 1 temp/skin_blank_01.mzML952 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010139352 1836 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955207 424465.0 284.682 0.66149 4 0.000274658 415.212 1 temp/derm_000092427.mzML1836 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006678666 288 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955205 133915.0 44.1788 1.41356 6 0.000289917 205.097 1 temp/skin_05_120_FH.mzML288 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00000221371 93 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955194 5238220.0 13.871 2.23627 4 0.000335693 150.113 1 temp/skin_10_600_FH.mzML93 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006679518 281 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955186 121170.0 43.5685 1.78555 7 0.000366211 205.097 1 temp/bld_plt2_07_0_1.mzML281 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003139723 2469 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955173 215083.0 383.649 1.96151 6 0.000610352 311.165 1 temp/skin_10_90_FH.mzML2469 1 Spectral Match to Avobenzone from NIST14 LC-ESI qTof Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt M+H 311.164 0.0 1.0 70356091 O=C(CC(c1ccc(OC)cc1)=O)c2ccc(C(C)(C)C)cc2 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 3.0 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:CCMSLIB00003139723 CCMSLIB00000221371 104 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955156 2164890.0 15.4953 3.86265 4 0.000579834 150.112 1 temp/skin_05_60_OF.mzML104 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00000221371 104 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955139 2373240.0 15.1309 2.03297 4 0.000305176 150.113 1 temp/skin_05_600_OF.mzML104 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006678969 522 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955138 57566.6 80.1803 1.86428 3 0.000335693 180.066 1 temp/bld_plt1_01_360_1.mzML522 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037428 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678969 CCMSLIB00010139346 1841 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955128 1025460.0 281.818 0.514492 6 0.000213623 415.211 1 temp/skin_03_480_UB.mzML1841 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139352 1848 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955118 1963780.0 282.202 0.66149 4 0.000274658 415.212 1 temp/skin_03_360_UB.mzML1848 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006681219 295 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955118 53727.2 44.4405 0.0 6 0.0 175.119 1 temp/skin_05_480_UB.mzML295 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010139352 1819 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955112 814724.0 283.006 0.808488 4 0.000335693 415.212 1 temp/skin_08_480_OF.mzML1819 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005883630 138 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955105 575412.0 20.638 2.16647 5 0.000366211 169.036 1 temp/bld_plt2_07_480_1.mzML138 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00006679257 160 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955104 1768350.0 24.1027 2.38869 4 0.000396729 166.086 1 temp/bld_plt1_07_240_1.mzML160 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00010139346 1820 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955087 1077570.0 281.463 0.514492 6 0.000213623 415.211 1 temp/skin_09_240_UB.mzML1820 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1805 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955078 308276.0 283.685 1.17598 6 0.000488281 415.212 1 temp/bld_plt2_07_0_1.mzML1805 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005883618 160 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955073 52298.8 24.2539 0.583812 9 0.00012207 209.092 1 temp/bld_plt1_03_480_1.mzML160 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00010103106 99 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955059 156516.0 14.5254 3.89564 2 0.000717163 184.095 1 temp/bld_plt2_11_60_1.mzML99 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00010139346 1821 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955056 815330.0 282.084 1.54348 6 0.000640869 415.211 1 temp/skin_10_600_FH.mzML1821 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 1713 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955056 144319.0 272.213 4.47721 7 0.00131226 293.098 1 temp/bld_plt1_04_240_1.mzML1713 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1356 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955046 253945.0 211.79 3.85248 7 0.00112915 293.098 1 temp/bld_plt1_09_120_1.mzML1356 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1816 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955015 1428260.0 282.359 0.881987 6 0.000366211 415.212 1 temp/skin_01_720_UB.mzML1816 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1834 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955008 2380260.0 283.668 1.17598 6 0.000488281 415.212 1 temp/skin_07_60_UB.mzML1834 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005464298 140 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955005 216260.0 20.5154 0.977645 5 0.000152588 156.077 1 temp/skin_11_240_UB.mzML140 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00003134732 2358 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.955001 137148.0 363.385 2.43906 8 0.000732422 300.29 1 temp/skin_08_600_FH.mzML2358 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 1.0 544310 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) 3.0 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 CCMSLIB00010125870 2598 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954993 54135.4 413.671 2.28367 7 0.000610352 267.269 1 temp/bld_plt2_01_240_1.mzML2598 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00006678905 140 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954975 259032.0 20.8232 3.05058 5 0.000457764 150.058 1 temp/skin_07_120_FH.mzML140 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00010145053 198 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954971 62527.4 30.2514 1.07651 6 0.000183105 170.092 1 temp/bld_plt1_08_600_1.mzML198 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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:CCMSLIB00010145053 CCMSLIB00003136528 2313 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954966 175298.0 366.593 2.15371 10 0.000579834 269.227 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML2313 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00005435514 1513 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95496 632389.0 232.539 0.612658 19 0.000274658 448.306 1 temp/derm_000092448.mzML1513 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00006115153 569 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954952 140962.0 90.2384 0.524202 7 0.000152588 291.086 1 temp/skin_10_360_UB.mzML569 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00003135796 917 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954933 811179.0 139.094 1.57637 5 0.000427246 271.032 1 temp/derm_000092407.mzML917 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010139352 1803 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954917 389928.0 284.326 1.91097 4 0.000793457 415.212 1 temp/bld_plt1_10_60_1.mzML1803 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139352 1803 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954912 291223.0 284.7 1.46998 3 0.000610352 415.212 1 temp/bld_plt1_03_360_1.mzML1803 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135796 895 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954903 159061.0 139.246 0.450391 5 0.00012207 271.032 1 temp/skin_09_480_OF.mzML895 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010139346 1820 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95488 2541170.0 281.899 0.587991 6 0.000244141 415.211 1 temp/skin_10_0_OF.mzML1820 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005883618 152 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954863 75518.2 23.1037 0.802741 9 0.000167847 209.092 1 temp/bld_plt1_01_120_1.mzML152 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00010139352 1801 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954841 344948.0 284.582 1.54348 4 0.000640869 415.212 1 temp/bld_plt1_05_480_1.mzML1801 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00000207593 1952 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954831 139267.0 301.403 0.266429 2 6.10352e-05 229.086 1 temp/skin_10_600_UB.mzML1952 1 Massbank:EA023009 Benzophenone-3|2-Hydroxy-4-methoxybenzophenone|(2-hydroxy-4-methoxy-phenyl)-phenyl-methanone ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 229.086 0.0 1.0 131-57-7 c1(C(c2ccccc2)=O)c(cc(OC)cc1)O 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207593 CCMSLIB00010139346 1816 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954823 668814.0 281.768 0.955486 6 0.000396729 415.212 1 temp/skin_07_600_OF.mzML1816 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006366949 734 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954818 254315.0 116.769 12.4758 9 0.00363159 291.086 1 temp/skin_07_120_FH.mzML734 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366949 CCMSLIB00010139346 1811 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954817 685921.0 282.735 0.514492 6 0.000213623 415.211 1 temp/skin_10_90_UB.mzML1811 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005883618 158 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954809 66298.8 23.2518 1.53251 9 0.000320435 209.092 1 temp/bld_plt2_10_720_1.mzML158 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00010107223 1184 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954799 1304970.0 181.98 0.645492 8 0.00012207 189.112 1 temp/skin_11_360_UB.mzML1184 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135796 928 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954782 138333.0 137.922 0.225195 5 6.10352e-05 271.032 1 temp/derm_000092375.mzML928 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010139346 1842 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954764 3107750.0 282.578 1.02898 6 0.000427246 415.212 1 temp/skin_04_90_FH.mzML1842 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 1452 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954763 274176.0 227.276 3.33187 6 0.000976562 293.098 1 temp/bld_plt1_07_120_1.mzML1452 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010150578 153 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954755 171491.0 22.7208 0.1399 4 3.05176e-05 218.139 1 temp/bld_plt1_10_0_1.mzML153 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006679469 640 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954741 78745.7 98.3176 1.52532 2 0.000274658 180.066 1 temp/bld_plt1_08_600_1.mzML640 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003134625 665 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954717 219429.0 105.32 0.314521 7 9.15527e-05 291.086 1 temp/skin_01_240_OF.mzML665 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00005877199 1231 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954699 267037.0 190.987 2.77285 6 0.00115967 418.223 1 temp/bld_plt2_07_90_1.mzML1231 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00006679518 283 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95466 117250.0 44.4199 0.520785 5 0.000106812 205.097 1 temp/skin_07_30_UB.mzML283 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003136528 2435 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954655 489580.0 388.936 1.58694 11 0.000427246 269.226 1 temp/bld_plt1_11_120_1.mzML2435 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00005435779 891 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954655 141686.0 136.196 4.47721 7 0.00131226 293.098 1 temp/bld_plt2_05_30_1.mzML891 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1091 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954651 200662.0 166.749 4.68545 7 0.00137329 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML1091 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1826 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954639 667674.0 282.467 0.955486 6 0.000396729 415.211 1 temp/skin_04_120_FH.mzML1826 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1844 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954628 2008130.0 282.579 0.146998 6 6.10352e-05 415.211 1 temp/skin_05_360_OF.mzML1844 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679469 516 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954628 68517.3 79.3129 0.8474 2 0.000152588 180.066 1 temp/bld_plt2_05_0_1.mzML516 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00000221371 97 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954626 2848210.0 14.4727 2.23627 4 0.000335693 150.113 1 temp/skin_05_60_FH.mzML97 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006679518 275 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954622 89457.8 42.382 1.11597 6 0.000228882 205.097 1 temp/bld_plt1_09_360_1.mzML275 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010111124 580 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954619 230499.0 87.0567 1.57261 7 0.000457764 291.086 1 temp/skin_11_30_FH.mzML580 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00010107223 1183 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954606 509316.0 180.395 0.484119 8 9.15527e-05 189.112 1 temp/skin_11_1440_OF.mzML1183 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006366826 923 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954599 86758.2 140.078 12.7904 6 0.00372314 291.086 1 temp/skin_11_480_OF.mzML923 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00006678905 145 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954588 229048.0 21.3184 2.44046 5 0.000366211 150.058 1 temp/skin_09_480_FH.mzML145 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00010139346 1860 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954581 2074900.0 283.659 0.146998 6 6.10352e-05 415.211 1 temp/skin_11_120_OF.mzML1860 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00000223785 1317 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954557 186924.0 204.92 0.953041 2 0.000244141 256.17 1 temp/bld_plt1_03_480_1.mzML1317 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00010139352 1799 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954553 275535.0 283.62 1.91097 4 0.000793457 415.212 1 temp/bld_plt2_04_0_1.mzML1799 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135796 918 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954532 91013.6 140.064 0.337793 5 9.15527e-05 271.032 1 temp/bld_plt2_04_1440_1.mzML918 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005883618 161 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95452 61738.7 23.9664 1.38655 9 0.000289917 209.092 1 temp/bld_plt2_03_1440_1.mzML161 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00000221217 900 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95451 97051.8 140.622 2.0968 4 0.000610352 291.086 1 temp/skin_10_480_FH.mzML900 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003136956 2740 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954506 388292.0 437.201 1.56428 7 0.000915527 585.27 1 temp/bld_plt1_01_600_1.mzML2740 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010012009 558 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954501 162355.0 88.7215 0.10484 8 3.05176e-05 291.086 1 temp/skin_02_120_UB.mzML558 1 (+)-catechin LC-ESI qTof Commercial Stephane GREFF Stephane GREFF M+H 291.086 290.079 1.0 154-23-4 9064 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 PFTAWBLQPZVEMU-DZGCQCFKSA-N 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010012009 CCMSLIB00006678905 141 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954498 244340.0 21.3098 3.35564 5 0.00050354 150.059 1 temp/bld_plt2_08_1440_1.mzML141 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00010139352 1865 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954492 2389770.0 282.524 1.02898 4 0.000427246 415.212 1 temp/skin_01_600_OF.mzML1865 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003134625 655 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954492 121946.0 102.36 0.524202 7 0.000152588 291.086 1 temp/skin_10_720_OF.mzML655 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00010139346 1847 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954491 2091690.0 282.216 0.734989 6 0.000305176 415.212 1 temp/skin_11_600_FH.mzML1847 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006115153 567 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954472 169367.0 89.6727 0.10484 7 3.05176e-05 291.086 1 temp/skin_01_1440_OF.mzML567 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00003137464 2441 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95447 163676.0 389.167 1.81365 10 0.000488281 269.227 1 temp/bld_plt1_08_30_1.mzML2441 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00005435779 1587 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954465 171943.0 247.078 2.91539 8 0.000854492 293.098 1 temp/bld_plt1_02_90_1.mzML1587 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1820 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954464 871523.0 281.488 1.02898 6 0.000427246 415.212 1 temp/skin_10_240_UB.mzML1820 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135796 928 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954445 957356.0 139.528 1.01338 6 0.000274658 271.032 1 temp/derm_000092374.mzML928 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006356283 1661 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954429 94518.4 263.398 82.9132 2 0.014679 177.055 1 temp/bld_plt2_10_30_1.mzML1661 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010114542 2650 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954426 61812.5 419.243 1.59857 6 0.000427246 267.268 1 temp/bld_plt2_04_90_1.mzML2650 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00003138424 2039 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954421 211439.0 315.883 29.7864 3 0.00906372 304.3 1 temp/skin_02_1440_OF.mzML2039 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010139352 1814 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954412 235272.0 284.643 1.61698 4 0.000671387 415.212 1 temp/bld_plt2_04_1440_1.mzML1814 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010113123 2462 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954392 538343.0 385.123 1.88642 5 0.000549316 291.196 1 temp/skin_10_0_FH.mzML2462 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00013654421 1326 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.954374 1130410.0 202.636 2.69428 11 0.000762939 283.169 1 temp/skin_11_60_UB.mzML1326 1 CCMSLIB00010139346 1849 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954367 2046840.0 282.504 0.587991 6 0.000244141 415.211 1 temp/skin_05_600_UB.mzML1849 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013654421 1335 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.954365 1467090.0 202.84 2.58651 11 0.000732422 283.169 1 temp/skin_11_60_OF.mzML1335 1 CCMSLIB00005435780 128 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954347 2270180.0 19.2167 2.80885 10 0.00088501 315.08 1 temp/bld_plt2_04_0_1.mzML128 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010139352 1927 ccms_peak/raw_data/condition_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954331 1437230.0 282.051 0.881987 4 0.000366211 415.211 1 temp/condition_02.mzML1927 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005435779 980 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954325 156022.0 149.91 4.78957 7 0.00140381 293.098 1 temp/bld_plt2_05_0_1.mzML980 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006680117 1486 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954307 225505.0 232.586 0.916216 17 0.000427246 466.316 1 temp/bld_plt1_05_600_1.mzML1486 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037407 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680117 CCMSLIB00010111124 645 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954276 174963.0 99.5488 1.67745 7 0.000488281 291.086 1 temp/skin_03_60_UB.mzML645 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00005464298 143 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954273 186020.0 21.1287 0.684352 5 0.000106812 156.077 1 temp/skin_10_360_OF.mzML143 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00005435779 1450 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954262 161838.0 227.604 2.60303 7 0.000762939 293.098 1 temp/bld_plt1_02_0_1.mzML1450 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139352 1846 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954257 399150.0 282.267 0.293996 4 0.00012207 415.211 1 temp/skin_04_360_OF.mzML1846 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00000207579 1517 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954235 99182.0 237.837 2.06481 3 0.000396729 192.138 1 temp/bld_plt2_01_240_1.mzML1517 1 Massbank:EA021309 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207579 CCMSLIB00010139352 1813 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954211 483516.0 281.851 1.17598 4 0.000488281 415.212 1 temp/skin_08_120_OF.mzML1813 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010152594 2132 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954198 323940.0 338.91 1.20252 3 0.000335693 279.159 1 temp/bld_plt1_10_60_1.mzML2132 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006679469 616 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95419 156226.0 94.4512 1.01688 2 0.000183105 180.066 1 temp/bld_plt2_05_30_1.mzML616 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00005435779 706 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954146 170472.0 106.706 3.54012 7 0.0010376 293.098 1 temp/bld_plt2_05_90_1.mzML706 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010114542 2655 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954125 70575.6 418.112 0.685101 6 0.000183105 267.268 1 temp/derm_000092412.mzML2655 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00003139542 1149 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9541 96706.6 179.269 1.12961 8 0.000213623 189.112 1 temp/derm_000092451.mzML1149 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00000579756 1546 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95409 87733.9 236.584 1.90598 4 0.000366211 192.138 1 temp/skin_05_1440_FH.mzML1546 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00005435779 1278 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954088 143040.0 196.78 5.10193 6 0.00149536 293.098 1 temp/bld_plt2_02_120_1.mzML1278 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010125870 2615 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954085 80594.6 418.089 1.02765 6 0.000274658 267.268 1 temp/bld_plt1_08_240_1.mzML2615 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00005883630 142 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954079 236349.0 21.1841 2.34701 5 0.000396729 169.036 1 temp/bld_plt2_03_60_1.mzML142 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00013654421 1338 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.954065 697359.0 203.581 3.66422 11 0.0010376 283.169 1 temp/skin_03_60_OF.mzML1338 1 CCMSLIB00005767848 1783 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954054 116276.0 276.771 0.106651 9 3.05176e-05 286.144 1 temp/bld_plt1_trep_10_120_T2.mzML1783 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00010103106 95 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954054 155887.0 14.3454 3.06678 2 0.000564575 184.095 1 temp/bld_plt1_01_600_1.mzML95 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00005435779 298 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954041 145590.0 45.1985 4.16484 7 0.0012207 293.098 1 temp/bld_plt2_blk_01.mzML298 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1819 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954035 682261.0 281.838 0.146998 6 6.10352e-05 415.211 1 temp/skin_07_600_UB.mzML1819 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139352 1783 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95402 456480.0 283.486 0.587991 3 0.000244141 415.211 1 temp/derm_000092379.mzML1783 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139352 1820 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954018 1856950.0 281.448 1.24948 4 0.000518799 415.211 1 temp/skin_07_720_FH.mzML1820 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139346 1811 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.954004 1630060.0 283.259 0.440994 6 0.000183105 415.211 1 temp/skin_01_720_FH.mzML1811 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1845 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95397 2527870.0 281.806 0.440994 6 0.000183105 415.211 1 temp/skin_03_120_UB.mzML1845 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003134732 2337 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953968 104435.0 364.055 2.43906 8 0.000732422 300.29 1 temp/skin_04_1440_OF.mzML2337 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 1.0 544310 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) 3.0 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 CCMSLIB00010139346 1845 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953965 972645.0 284.585 0.293996 6 0.00012207 415.211 1 temp/skin_09_720_FH.mzML1845 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010150578 155 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95396 159387.0 22.9149 0.62955 4 0.000137329 218.139 1 temp/bld_plt1_11_30_1.mzML155 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010139352 1808 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953953 1290510.0 282.723 0.146998 4 6.10352e-05 415.211 1 temp/skin_01_0_UB.mzML1808 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135625 558 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953927 118537.0 86.6918 0.314521 7 9.15527e-05 291.086 1 temp/skin_05_30_FH.mzML558 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010139346 1810 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953923 516564.0 283.001 0.808488 6 0.000335693 415.212 1 temp/derm_000092431.mzML1810 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 1574 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953922 197360.0 247.997 2.91539 6 0.000854492 293.098 1 temp/bld_plt1_11_30_1.mzML1574 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1823 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953917 948822.0 281.706 0.0734989 6 3.05176e-05 415.211 1 temp/skin_10_240_FH.mzML1823 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00000221713 99 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953911 378581.0 14.6749 4.9666 7 0.000869751 175.119 1 temp/derm_000092385.mzML99 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00003140041 128 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953907 40984.7 18.8623 0.750943 7 0.000244141 325.112 1 temp/skin_01_240_OF.mzML128 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00010139346 1823 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953906 434001.0 281.779 1.10248 6 0.000457764 415.211 1 temp/skin_09_480_OF.mzML1823 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003139023 283 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953891 126871.0 43.2179 0.446387 6 9.15527e-05 205.097 1 temp/skin_09_240_OF.mzML283 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00003139034 899 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953873 90207.9 138.37 0.726142 7 0.000152588 210.135 1 temp/skin_04_60_FH.mzML899 1 Spectral Match to Minoxidil from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 210.135 209.128 1.0 38304915 C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2 3.0 Positive GNPS-NIST14-MATCHES 210.135 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H15N5O ZIMGGGWCDYVHOY-UHFFFAOYSA-N ZIMGGGWCDYVHOY Organic nitrogen compounds Organonitrogen compounds Amines Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139034 CCMSLIB00003139542 1168 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953792 616365.0 179.682 0.726179 9 0.000137329 189.112 1 temp/skin_05_90_OF.mzML1168 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00000205165 291 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953732 96347.9 44.6013 2.08314 7 0.000427246 205.097 1 temp/bld_plt2_trep_10_120_T1.mzML291 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00005436240 108 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953716 853935.0 15.6988 1.67172 2 0.000610352 365.106 1 temp/skin_03_360_FH.mzML108 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005435779 984 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953693 67520.6 151.547 4.26896 6 0.00125122 293.098 1 temp/bld_plt2_trep_09_120_T2.mzML984 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000221371 101 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953686 2373950.0 15.1092 2.33792 4 0.000350952 150.113 1 temp/skin_05_720_OF.mzML101 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006115149 647 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953678 222023.0 98.3207 0.629043 7 0.000183105 291.086 1 temp/skin_11_90_FH.mzML647 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00010139352 1826 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953674 2630980.0 281.696 0.440994 4 0.000183105 415.211 1 temp/skin_02_720_FH.mzML1826 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006681219 241 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953637 149170.0 35.5646 0.348535 6 6.10352e-05 175.119 1 temp/skin_03_1440_UB.mzML241 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003134732 2366 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95363 138539.0 364.739 2.03255 7 0.000610352 300.29 1 temp/skin_08_720_OF.mzML2366 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 1.0 544310 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) 3.0 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 CCMSLIB00010139346 1856 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953629 1690430.0 283.259 0.146998 6 6.10352e-05 415.211 1 temp/skin_11_0_UB.mzML1856 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139352 1836 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953598 548727.0 281.917 1.39648 4 0.000579834 415.211 1 temp/skin_05_720_OF.mzML1836 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006679469 631 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953585 183290.0 96.8357 1.01688 2 0.000183105 180.066 1 temp/bld_plt2_10_720_1.mzML631 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003135796 900 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953573 95366.9 138.713 0.450391 5 0.00012207 271.032 1 temp/bld_plt1_trep_10_120_T1.mzML900 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003139023 279 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953571 79574.3 43.9668 1.11597 6 0.000228882 205.097 1 temp/skin_08_0_OF.mzML279 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00013655151 123 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.95357 479577.0 18.2857 1.36302 9 0.000320435 235.092 1 temp/bld_plt1_07_600_1.mzML123 1 CCMSLIB00003134732 2318 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95356 128019.0 362.602 2.43906 7 0.000732422 300.29 1 temp/skin_02_0_UB.mzML2318 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 789 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953558 146631.0 121.395 3.9566 7 0.00115967 293.098 1 temp/bld_plt2_03_60_1.mzML789 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000207571 1510 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953557 56081.2 236.496 1.35007 2 0.000259399 192.138 1 temp/bld_plt1_09_120_1.mzML1510 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00010139346 1797 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953545 661498.0 284.53 1.54348 6 0.000640869 415.212 1 temp/bld_plt1_08_240_1.mzML1797 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135796 878 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953535 170570.0 138.307 0.788184 5 0.000213623 271.032 1 temp/skin_09_90_UB.mzML878 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010139346 1839 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953488 1519340.0 281.408 0.587991 6 0.000244141 415.211 1 temp/skin_02_720_UB.mzML1839 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135796 926 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953483 318127.0 138.533 0.788184 5 0.000213623 271.032 1 temp/derm_000092373.mzML926 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00004684181 688 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953481 141173.0 105.026 0.314521 7 9.15527e-05 291.086 1 temp/skin_11_120_OF.mzML688 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00010103106 97 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953468 138290.0 14.4009 3.64698 2 0.000671387 184.095 1 temp/bld_plt1_trep_09_120_T2.mzML97 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006679518 286 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953448 79725.8 43.6609 1.41356 5 0.000289917 205.097 1 temp/skin_07_30_OF.mzML286 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00000221719 205 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953446 88943.8 31.5743 0.0977645 3 1.52588e-05 156.077 1 temp/bld_plt2_10_30_1.mzML205 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00005435779 991 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953443 151231.0 151.878 4.78957 6 0.00140381 293.098 1 temp/bld_plt2_01_1440_1.mzML991 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1330 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.953437 1506880.0 202.762 2.80205 11 0.000793457 283.169 1 temp/skin_11_1440_OF.mzML1330 1 CCMSLIB00000221719 272 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953423 63576.1 40.6125 0.488822 3 7.62939e-05 156.077 1 temp/skin_09_90_OF_20200811221253.mzML272 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00013654421 1321 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.953418 820114.0 202.441 2.80205 10 0.000793457 283.169 1 temp/skin_05_480_UB.mzML1321 1 CCMSLIB00005435780 132 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953408 1761930.0 19.3581 2.42142 9 0.000762939 315.08 1 temp/bld_plt2_02_1440_1.mzML132 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00000221213 895 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953406 69425.5 138.634 2.93552 5 0.000854492 291.086 1 temp/skin_03_30_OF.mzML895 1 ReSpect:PT104550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221213 CCMSLIB00013654421 1322 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.953403 939430.0 203.105 3.55645 10 0.00100708 283.169 1 temp/skin_04_360_UB.mzML1322 1 CCMSLIB00010139346 1833 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953386 826719.0 280.918 0.587991 6 0.000244141 415.211 1 temp/skin_04_0_UB.mzML1833 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00000221371 91 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953384 4898260.0 13.7303 2.23627 4 0.000335693 150.113 1 temp/skin_11_90_FH.mzML91 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010139346 1862 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953383 1074410.0 282.932 0.293996 6 0.00012207 415.211 1 temp/skin_11_0_OF.mzML1862 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00000579756 1506 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953365 77458.4 236.629 2.22364 4 0.000427246 192.138 1 temp/bld_plt1_10_120_1.mzML1506 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00005883631 144 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953351 393630.0 21.2696 1.62485 6 0.000274658 169.036 1 temp/bld_plt2_11_240_1.mzML144 1 URATE - 50.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883631 CCMSLIB00006679266 1354 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953337 162226.0 206.605 1.78695 3 0.000457764 256.17 1 temp/skin_03_360_UB.mzML1354 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00000221371 98 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95333 5308810.0 14.3713 2.43957 4 0.000366211 150.113 1 temp/skin_05_0_OF.mzML98 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010136744 894 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953321 109541.0 139.069 0.788184 6 0.000213623 271.032 1 temp/bld_plt1_01_120_1.mzML894 1 sulfamethizole ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 271.032 270.025 1.0 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 """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)""" VACCAVUAMIDAGB-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136744 CCMSLIB00005464298 140 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953319 190159.0 20.3923 0.87988 6 0.000137329 156.077 1 temp/skin_07_360_FH.mzML140 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00003138424 2036 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953312 81371.1 313.365 29.1846 3 0.00888062 304.3 1 temp/skin_04_360_FH.mzML2036 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010139346 1793 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953306 386825.0 283.581 1.54348 6 0.000640869 415.212 1 temp/bld_plt2_05_30_1.mzML1793 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135294 1164 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953257 141981.0 178.971 3.74556 6 0.000640869 171.102 1 temp/derm_000092420.mzML1164 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005435780 124 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953255 1124240.0 18.365 2.51828 10 0.000793457 315.08 1 temp/bld_plt1_08_240_1.mzML124 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010139346 1862 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953251 1972930.0 282.997 0.0734989 6 3.05176e-05 415.211 1 temp/skin_11_120_UB.mzML1862 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1846 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953247 2308240.0 282.666 1.02898 6 0.000427246 415.212 1 temp/skin_04_600_UB.mzML1846 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013654421 1304 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.953247 407655.0 202.995 2.90982 9 0.000823975 283.169 1 temp/skin_08_60_OF.mzML1304 1 CCMSLIB00006678666 287 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95324 102280.0 43.5356 1.78555 6 0.000366211 205.097 1 temp/skin_05_360_OF.mzML287 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00005435564 1369 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953233 187258.0 214.143 2.70671 16 0.00125122 462.267 1 temp/derm_000092431.mzML1369 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00005435779 702 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953225 152712.0 106.836 4.37309 7 0.00128174 293.098 1 temp/bld_plt2_09_240_1.mzML702 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435780 130 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953214 2312230.0 19.4523 2.90571 11 0.000915527 315.08 1 temp/bld_plt2_11_360_1.mzML130 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003139700 2470 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953214 411971.0 383.032 2.84419 7 0.00088501 311.165 1 temp/skin_10_480_FH.mzML2470 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 1.0 70356091 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 3.0 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 CCMSLIB00010139346 1847 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953204 1067520.0 282.856 0.220497 6 9.15527e-05 415.211 1 temp/skin_03_240_UB.mzML1847 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679971 651 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953159 166235.0 102.37 1.36293 7 0.000396729 291.086 1 temp/skin_05_480_OF.mzML651 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005767133 1951 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953158 145094.0 300.129 0.532858 3 0.00012207 229.086 1 temp/skin_10_720_UB.mzML1951 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00010133244 147 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953149 161745.0 21.3152 0.908574 8 0.000213623 235.119 1 temp/skin_09_600_OF.mzML147 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00000205165 306 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953142 101619.0 47.6841 1.41356 7 0.000289917 205.097 1 temp/skin_08_60_UB.mzML306 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00000221371 96 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953137 5085740.0 14.2742 2.64287 4 0.000396729 150.113 1 temp/skin_10_240_FH.mzML96 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00000221371 95 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953118 4507030.0 14.1823 2.64287 4 0.000396729 150.113 1 temp/skin_10_60_UB.mzML95 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006678666 278 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953115 223595.0 42.8179 1.04157 6 0.000213623 205.097 1 temp/bld_plt1_02_60_1.mzML278 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00000223785 2697 ccms_peak/raw_data/diphen_1ulmL_test_LC_newmethod.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953079 160019.0 414.07 1.1913 2 0.000305176 256.17 1 temp/diphen_1ulmL_test_LC_newmethod.mzML2697 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00005435780 128 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953079 1815940.0 18.9881 2.80885 11 0.00088501 315.08 1 temp/bld_plt2_08_480_1.mzML128 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010139352 1826 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953075 865380.0 280.971 0.293996 4 0.00012207 415.211 1 temp/skin_10_120_FH.mzML1826 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005435779 1271 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953071 98921.5 196.791 4.37309 7 0.00128174 293.098 1 temp/bld_plt2_04_360_1.mzML1271 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006366826 897 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953068 103487.0 140.976 12.5807 6 0.00366211 291.086 1 temp/skin_08_120_FH.mzML897 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00003137665 132 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953053 113631.0 19.5686 0.338943 8 0.00012207 360.15 1 temp/skin_01_720_UB.mzML132 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00000221371 104 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953051 6044180.0 15.2576 2.64287 4 0.000396729 150.113 1 temp/skin_11_60_FH.mzML104 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006678666 406 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953051 111380.0 61.1684 2.38073 6 0.000488281 205.097 1 temp/bld_plt2_blk_01.mzML406 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00010139346 1804 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953042 616696.0 282.653 0.66149 6 0.000274658 415.212 1 temp/skin_07_60_OF.mzML1804 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005883624 158 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953038 89239.8 23.0546 1.67846 9 0.000350952 209.092 1 temp/bld_plt2_01_30_1.mzML158 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883624 CCMSLIB00003135796 945 ccms_peak/raw_data/derm_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95303 102923.0 138.319 0.675586 5 0.000183105 271.032 1 temp/derm_blk_02.mzML945 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010139346 1819 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953013 697746.0 282.084 0.0 6 0.0 415.211 1 temp/skin_10_1440_FH.mzML1819 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00000207579 1522 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.953008 83569.7 236.475 1.66773 4 0.000320435 192.138 1 temp/bld_plt1_02_90_1.mzML1522 1 Massbank:EA021309 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207579 CCMSLIB00010129864 2030 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952968 1175850.0 313.022 0.370071 9 0.000152588 412.321 1 temp/skin_01_360_OF.mzML2030 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00010103106 96 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952942 186034.0 14.6135 3.64698 2 0.000671387 184.095 1 temp/bld_plt2_09_30_1.mzML96 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00005726205 1509 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952937 42233.0 237.876 1.11182 2 0.000213623 192.138 1 temp/bld_plt1_10_1440_1.mzML1509 1 Massbank:UF417603 DEET|Diethyltoluamide|N,N-Diethyl-3-methylbenzamide ESI Hybrid FT Isolated Massbank Massbank M+H 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC=CC(C)=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726205 CCMSLIB00004721708 195 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952934 60764.1 29.4714 0.168538 7 3.05176e-05 181.072 1 temp/bld_plt1_05_480_1.mzML195 1 THEOBROMINE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028127 [M+H]+ 181.072 0.0 1.0 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) 3.0 positive MONA 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:CCMSLIB00004721708 CCMSLIB00006366826 664 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952904 190357.0 100.965 12.5807 6 0.00366211 291.086 1 temp/skin_11_60_OF.mzML664 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00006679266 1319 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952856 166009.0 205.992 1.90608 3 0.000488281 256.17 1 temp/skin_01_360_UB.mzML1319 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006366909 720 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952855 130230.0 113.286 12.8952 5 0.00375366 291.086 1 temp/skin_07_90_UB.mzML720 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006356283 1670 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952843 100730.0 263.139 83.1718 2 0.0147247 177.055 1 temp/bld_plt1_05_480_1.mzML1670 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010139346 1833 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952836 1610920.0 282.473 0.0734989 6 3.05176e-05 415.211 1 temp/skin_05_0_UB.mzML1833 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135796 909 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952819 103966.0 139.646 0.450391 5 0.00012207 271.032 1 temp/bld_plt2_trep_07_120_T2.mzML909 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013654421 1309 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.952776 504878.0 202.713 2.2632 9 0.000640869 283.169 1 temp/skin_08_30_OF.mzML1309 1 CCMSLIB00010139352 1846 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952758 1779850.0 282.37 0.293996 4 0.00012207 415.211 1 temp/skin_05_1440_FH.mzML1846 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139346 1836 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952704 478774.0 281.49 0.587991 6 0.000244141 415.211 1 temp/skin_03_60_FH.mzML1836 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010133244 136 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952699 127018.0 20.2804 0.0648982 8 1.52588e-05 235.119 1 temp/skin_02_0_UB.mzML136 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00006679257 265 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952695 579018.0 40.3136 2.11308 4 0.000350952 166.086 1 temp/bld_plt1_01_720_1.mzML265 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00003137232 103 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952686 234450.0 15.345 7.37463 6 0.00134277 182.081 1 temp/derm_000092450.mzML103 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00013654421 1324 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.952685 600285.0 202.871 3.01759 10 0.000854492 283.169 1 temp/skin_07_0_UB.mzML1324 1 CCMSLIB00010139346 1858 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952666 2529880.0 282.421 2.20497 6 0.000915527 415.21 1 temp/skin_03_1440_FH.mzML1858 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1830 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952665 740374.0 281.83 1.61698 6 0.000671387 415.212 1 temp/skin_05_720_UB.mzML1830 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139352 1867 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952657 757500.0 282.391 1.24948 4 0.000518799 415.212 1 temp/skin_11_480_UB.mzML1867 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139346 1815 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952634 458682.0 283.936 0.881987 6 0.000366211 415.212 1 temp/derm_000092384.mzML1815 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003134732 2342 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952627 239533.0 363.447 1.21953 7 0.000366211 300.289 1 temp/skin_02_0_FH.mzML2342 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 1.0 544310 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) 3.0 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 CCMSLIB00005738623 2056 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952623 576874.0 319.429 0.655747 11 0.000183105 279.232 1 temp/skin_10_720_FH.mzML2056 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679469 613 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952611 46319.4 95.784 1.94902 2 0.000350952 180.066 1 temp/bld_plt1_04_240_1.mzML613 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00013654421 1323 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.952605 934306.0 203.076 2.80205 10 0.000793457 283.169 1 temp/skin_04_480_UB.mzML1323 1 CCMSLIB00006679518 275 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952565 158874.0 41.4828 1.78555 6 0.000366211 205.097 1 temp/skin_08_360_FH.mzML275 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010139346 1831 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952535 1763490.0 281.931 1.17598 6 0.000488281 415.212 1 temp/skin_08_720_UB.mzML1831 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006684613 129 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952518 146280.0 18.8813 0.932093 7 0.000335693 360.15 1 temp/skin_01_600_UB.mzML129 1 LACTULOSE ESI qTof isolated MoNA MoNA:MoNA036769 M+NH4 360.15 0.0 1.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO)O[C@](CO)([C@H]2O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1""" 3.0 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684613 CCMSLIB00010125870 2591 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952488 33306.9 412.61 1.25602 7 0.000335693 267.268 1 temp/bld_plt1_05_1440_1.mzML2591 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010111124 674 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952485 175934.0 104.939 0.314521 6 9.15527e-05 291.086 1 temp/skin_05_90_FH.mzML674 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00006366909 913 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952443 61302.9 138.854 12.4758 5 0.00363159 291.086 1 temp/skin_03_0_UB.mzML913 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010139346 1811 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952442 1857820.0 281.63 0.293996 6 0.00012207 415.211 1 temp/skin_02_360_OF.mzML1811 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003136025 2057 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952431 120445.0 314.877 2.90834 3 0.00088501 304.3 1 temp/skin_02_720_UB.mzML2057 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010139352 1856 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952426 2434660.0 283.708 0.734989 4 0.000305176 415.212 1 temp/skin_03_240_OF.mzML1856 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013647571 1339 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.952411 26016800.0 205.096 3.94769 14 0.00201416 255.105 2 temp/skin_09_720_OF.mzML1339 1 CCMSLIB00006679257 166 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95241 1614260.0 24.2065 2.29682 4 0.00038147 166.086 1 temp/bld_plt2_03_120_1.mzML166 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00010145118 1161 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952399 95676.9 181.69 1.77005 5 0.000518799 293.098 1 temp/bld_plt2_07_240_1.mzML1161 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435513 1483 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952373 193623.0 232.179 1.37432 18 0.000640869 466.317 1 temp/bld_plt1_04_600_1.mzML1483 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00005883630 142 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952355 528706.0 20.8598 1.71512 5 0.000289917 169.036 1 temp/bld_plt2_04_120_1.mzML142 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010145053 158 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95235 66754.2 23.4893 0.897088 7 0.000152588 170.093 1 temp/bld_plt2_08_60_1.mzML158 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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:CCMSLIB00010145053 CCMSLIB00003135796 896 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952317 175607.0 138.945 0.0 5 0.0 271.032 1 temp/bld_plt1_10_1440_1.mzML896 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000579756 1495 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9523 67470.5 236.576 2.14423 4 0.000411987 192.138 1 temp/bld_plt1_04_240_1.mzML1495 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00010150578 150 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952296 111936.0 22.3455 0.5596 4 0.00012207 218.139 1 temp/bld_plt1_02_60_1.mzML150 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003135796 923 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952269 789291.0 138.855 0.788184 5 0.000213623 271.032 1 temp/derm_000092427.mzML923 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013654421 1330 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.952253 822964.0 202.588 2.69428 10 0.000762939 283.169 1 temp/skin_11_120_FH.mzML1330 1 CCMSLIB00010133244 136 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952238 111290.0 20.1871 0.454287 8 0.000106812 235.119 1 temp/skin_01_480_UB.mzML136 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00006356283 1660 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952214 111489.0 262.894 83.5165 2 0.0147858 177.055 1 temp/bld_plt2_03_720_1.mzML1660 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010140008 97 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952184 536717.0 14.5447 0.782117 5 0.00012207 156.077 1 temp/derm_000092456.mzML97 1 L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 156.077 155.069 1.0 N[C@@H](Cc1cnc[nH]1)C(=O)O """InChI=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""" HNDVDQJCIGZPNO-YFKPBYRVSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010140008 CCMSLIB00000221371 96 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952167 5722090.0 14.1285 3.45606 4 0.000518799 150.112 1 temp/skin_10_480_UB.mzML96 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005883630 141 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952143 401774.0 20.9749 1.80539 5 0.000305176 169.036 1 temp/bld_plt1_07_120_1.mzML141 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010139346 1805 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952127 741689.0 281.549 0.146998 6 6.10352e-05 415.211 1 temp/skin_01_360_UB.mzML1805 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005883630 129 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952118 914521.0 20.0409 2.43728 5 0.000411987 169.036 1 temp/bld_plt1_01_0_1.mzML129 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00006115149 685 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952064 159642.0 106.358 1.36293 7 0.000396729 291.086 1 temp/skin_10_720_UB.mzML685 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00013655151 215 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.952061 136085.0 33.1609 2.40151 9 0.000564575 235.093 1 temp/bld_plt1_trep_10_120_T1.mzML215 1 CCMSLIB00003134732 2343 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952058 121150.0 362.474 1.42278 7 0.000427246 300.289 1 temp/skin_05_30_FH.mzML2343 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 1.0 544310 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) 3.0 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 CCMSLIB00006679971 766 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952053 164210.0 121.671 0.943564 7 0.000274658 291.086 1 temp/skin_08_120_UB.mzML766 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00000221371 102 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952044 3545000.0 14.9747 2.23627 4 0.000335693 150.113 1 temp/skin_05_480_OF.mzML102 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006678666 286 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952038 118669.0 42.9875 1.41356 6 0.000289917 205.097 1 temp/skin_11_240_UB.mzML286 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00010150578 151 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952028 233294.0 22.255 1.2591 5 0.000274658 218.139 1 temp/bld_plt2_10_720_1.mzML151 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003135508 133 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.952024 62754.7 19.4315 0.423679 7 0.000152588 360.15 1 temp/skin_03_360_OF.mzML133 1 Spectral Match to Lactulose from NIST14 ESI QqQ Isolated Data from Chris Turck Data deposited by fevargas M+NH4 360.15 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135508 CCMSLIB00003137464 2423 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95199 308913.0 388.791 2.04035 10 0.000549316 269.227 1 temp/bld_plt1_02_600_1.mzML2423 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00000221371 104 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951976 2646780.0 15.2203 2.54122 4 0.00038147 150.113 1 temp/skin_05_30_OF.mzML104 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010107223 1146 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951964 371824.0 180.735 0.887552 8 0.000167847 189.112 1 temp/skin_02_30_OF.mzML1146 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010125870 2625 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951963 28664.8 413.69 2.39785 7 0.000640869 267.269 1 temp/bld_plt2_trep_09_120_T2.mzML2625 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00006679897 1768 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951953 115935.0 276.952 0.983829 13 0.000335693 341.211 1 temp/bld_plt2_03_60_1.mzML1768 1 CANRENONE ESI Orbitrap isolated MoNA MoNA:MoNA037485 M+H 341.211 0.0 1.0 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""" 3.0 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:CCMSLIB00006679897 CCMSLIB00010103106 96 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951952 125527.0 14.4306 4.22718 2 0.000778198 184.095 1 temp/bld_plt2_04_0_1.mzML96 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00010139346 1835 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951939 1334450.0 282.489 0.367495 6 0.000152588 415.211 1 temp/skin_05_0_OF.mzML1835 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1825 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951921 338267.0 282.235 1.46998 5 0.000610352 415.211 1 temp/skin_02_480_OF.mzML1825 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139352 1923 ccms_peak/raw_data/condition_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951863 799595.0 282.83 0.66149 4 0.000274658 415.211 1 temp/condition_01.mzML1923 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005738623 2060 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951854 431256.0 319.383 0.218582 11 6.10352e-05 279.232 1 temp/skin_01_120_FH.mzML2060 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679469 627 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951851 74352.3 96.3465 1.44058 2 0.000259399 180.066 1 temp/bld_plt2_02_1440_1.mzML627 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00013654421 1324 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.951831 1133710.0 202.838 3.44868 11 0.000976562 283.169 1 temp/skin_11_90_UB.mzML1324 1 CCMSLIB00005435779 307 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951812 90625.8 46.3409 4.26896 6 0.00125122 293.098 1 temp/bld_plt2_blk_03.mzML307 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139352 1845 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951768 1320530.0 281.402 0.808488 4 0.000335693 415.212 1 temp/skin_09_90_OF_20200811221253.mzML1845 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005435779 881 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951752 132029.0 135.256 4.06072 7 0.00119019 293.098 1 temp/bld_plt2_07_480_1.mzML881 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006356283 1676 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95171 106115.0 262.2 83.0856 2 0.0147095 177.055 1 temp/bld_plt2_04_1440_1.mzML1676 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010139346 1844 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951686 1534140.0 282.368 0.367495 6 0.000152588 415.211 1 temp/skin_05_480_UB.mzML1844 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1829 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951685 2924860.0 282.256 0.367495 6 0.000152588 415.211 1 temp/skin_10_360_OF.mzML1829 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006678666 282 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951676 117575.0 43.4777 1.48796 6 0.000305176 205.097 1 temp/skin_04_720_OF.mzML282 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006681219 98 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951671 2113090.0 14.6806 0.958472 6 0.000167847 175.119 1 temp/skin_10_480_OF.mzML98 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010139352 1832 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951661 213443.0 283.729 1.39648 3 0.000579834 415.212 1 temp/bld_plt2_trep_10_120_T1.mzML1832 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006679518 281 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951636 103334.0 43.4407 1.26476 6 0.000259399 205.097 1 temp/bld_plt1_04_60_1.mzML281 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435780 119 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951628 1155290.0 17.5177 3.38999 11 0.00106812 315.08 1 temp/bld_plt1_10_600_1.mzML119 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005435779 1191 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951626 161784.0 184.881 4.47721 6 0.00131226 293.098 1 temp/bld_plt2_08_480_1.mzML1191 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006366867 906 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95162 184185.0 141.825 12.4758 7 0.00363159 291.086 1 temp/skin_10_30_UB.mzML906 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366867 CCMSLIB00003134529 803 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951585 116715.0 122.003 0.312362 7 9.15527e-05 293.098 1 temp/bld_plt2_09_240_1.mzML803 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00005464192 303 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951567 55422.0 46.2372 0.261401 6 4.57764e-05 175.119 1 temp/skin_04_0_UB.mzML303 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00005883630 142 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951555 189871.0 21.1024 1.71512 5 0.000289917 169.036 1 temp/bld_plt2_05_90_1.mzML142 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00003135625 529 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951545 81414.8 83.7641 1.15324 6 0.000335693 291.086 1 temp/skin_10_1440_OF.mzML529 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005464348 164 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951496 84083.9 24.4263 1.89739 8 0.000396729 209.092 1 temp/bld_plt2_08_360_1.mzML164 1 KYNURENINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 209.092 208.085 1.0 2922-83-0 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 1.0 Positive GNPS-MSMLS 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464348 CCMSLIB00006681951 149 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951486 137538.0 21.9735 3.55901 5 0.000534058 150.059 1 temp/bld_plt2_10_720_1.mzML149 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA036476 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006681951 CCMSLIB00010150578 150 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951485 123611.0 22.4318 0.0699499 4 1.52588e-05 218.139 1 temp/bld_plt1_01_360_1.mzML150 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010139352 1851 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951464 1744780.0 283.128 0.734989 4 0.000305176 415.212 1 temp/skin_03_90_OF.mzML1851 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010150578 152 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95146 167142.0 22.4342 0.62955 4 0.000137329 218.139 1 temp/bld_plt2_09_480_1.mzML152 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006356283 1723 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951439 226629.0 262.525 83.5165 2 0.0147858 177.055 1 temp/skin_03_0_UB.mzML1723 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006356283 1668 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951421 41770.9 263.265 83.3442 2 0.0147552 177.055 1 temp/bld_plt1_03_90_1.mzML1668 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006113518 1166 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95142 320840.0 180.589 0.887552 9 0.000167847 189.112 1 temp/skin_04_720_OF.mzML1166 1 Azelaic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 189.112 0.0 1.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 189.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006113518 CCMSLIB00006681997 144 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951419 143731.0 21.5131 0.299012 4 6.10352e-05 204.123 1 temp/bld_plt2_08_09_1.mzML144 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032788 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681997 CCMSLIB00010150578 157 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951412 123274.0 23.667 0.48965 4 0.000106812 218.139 1 temp/bld_plt1_04_60_1.mzML157 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006115149 601 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951412 172847.0 94.1811 0.733883 7 0.000213623 291.086 1 temp/skin_04_30_UB.mzML601 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00000221213 617 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951405 124254.0 97.4466 1.99196 5 0.000579834 291.086 1 temp/skin_07_1440_OF.mzML617 1 ReSpect:PT104550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221213 CCMSLIB00006679518 365 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951391 139818.0 54.3362 1.93435 6 0.000396729 205.097 1 temp/skin_07_360_UB.mzML365 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010139346 1825 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951382 947605.0 282.535 0.587991 6 0.000244141 415.211 1 temp/skin_10_90_FH.mzML1825 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139352 1819 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951379 454584.0 282.707 0.587991 4 0.000244141 415.211 1 temp/skin_10_120_UB.mzML1819 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006679971 594 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951361 206537.0 90.2502 0.629043 8 0.000183105 291.086 1 temp/skin_11_360_OF.mzML594 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135796 916 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95134 223178.0 138.247 0.450391 5 0.00012207 271.032 1 temp/derm_000092414.mzML916 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006416866 134 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951338 171081.0 19.5445 21.5129 4 0.00576782 268.104 1 temp/skin_10_120_FH.mzML134 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416866 CCMSLIB00010139352 1798 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951334 880405.0 282.226 0.955486 4 0.000396729 415.212 1 temp/skin_08_30_UB.mzML1798 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010150578 148 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951331 157013.0 22.5889 0.1399 4 3.05176e-05 218.139 1 temp/bld_plt1_03_480_1.mzML148 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010139346 1821 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951329 387557.0 282.912 1.02898 6 0.000427246 415.211 1 temp/skin_09_60_OF.mzML1821 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 1734 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951301 146098.0 272.769 3.74836 8 0.00109863 293.098 1 temp/bld_plt1_07_120_1.mzML1734 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005463897 1850 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951291 225284.0 292.223 0.341667 15 0.00012207 357.279 1 temp/bld_plt1_01_600_1.mzML1850 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00010150578 150 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951254 213637.0 22.4631 0.48965 4 0.000106812 218.139 1 temp/bld_plt2_10_30_1.mzML150 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010139346 1860 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951238 946354.0 282.192 0.514492 6 0.000213623 415.211 1 temp/skin_11_30_OF.mzML1860 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679518 273 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951213 61169.6 42.048 1.78555 5 0.000366211 205.097 1 temp/skin_02_120_OF.mzML273 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005760742 286 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951201 113775.0 42.878 1.5051 4 0.000228882 152.071 1 temp/skin_07_120_UB.mzML286 1 Massbank:LU082001 Acetaminophen|N-(4-hydroxyphenyl)acetamide ESI Hybrid FT Isolated Massbank Massbank M+H 152.071 0.0 1.0 103-90-2 CC(=O)NC1=CC=C(O)C=C1 1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) 3.0 Positive MASSBANK 152.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H9NO2 RZVAJINKPMORJF-UHFFFAOYSA-N RZVAJINKPMORJF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005760742 CCMSLIB00010124262 2584 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951199 162756.0 407.66 7.82564 11 0.00177002 226.18 1 temp/derm_000092414.mzML2584 1 VITAMIN K1 CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1.0 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3.0 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124262 CCMSLIB00003135625 648 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951194 112616.0 102.682 0.314521 6 9.15527e-05 291.086 1 temp/skin_09_1440_FH.mzML648 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006681786 1397 ccms_peak/raw_data/diphen_calcurve_blk_8.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951191 162133.0 204.978 1.42956 3 0.000366211 256.17 1 temp/diphen_calcurve_blk_8.mzML1397 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00003135625 666 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951156 150953.0 105.16 0.419362 6 0.00012207 291.086 1 temp/skin_08_0_UB.mzML666 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010103106 95 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951135 180605.0 14.2723 3.56409 2 0.000656128 184.095 1 temp/bld_plt1_01_360_1.mzML95 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00003136025 2057 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951104 55943.6 313.351 3.40977 3 0.0010376 304.3 1 temp/skin_05_240_OF.mzML2057 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010150578 152 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951102 123422.0 23.2384 0.909349 4 0.000198364 218.139 1 temp/bld_plt1_03_90_1.mzML152 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654421 1340 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.95106 2133040.0 202.561 3.12537 10 0.00088501 283.169 1 temp/skin_11_1440_UB.mzML1340 1 CCMSLIB00013654421 1327 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.951053 1325580.0 202.259 2.47874 10 0.000701904 283.169 1 temp/skin_05_0_FH.mzML1327 1 CCMSLIB00005435779 998 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951014 106834.0 151.918 4.16484 7 0.0012207 293.098 1 temp/bld_plt2_05_360_1.mzML998 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139023 267 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.951012 100972.0 40.455 1.33916 6 0.000274658 205.097 1 temp/skin_02_1440_UB.mzML267 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00010150578 153 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950986 165899.0 22.996 1.18915 4 0.000259399 218.139 1 temp/bld_plt2_02_360_1.mzML153 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00000221371 94 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950963 2323520.0 13.9077 3.65935 4 0.000549316 150.112 1 temp/skin_01_1440_OF.mzML94 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010139352 1795 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950929 269678.0 285.002 1.24948 4 0.000518799 415.212 1 temp/bld_plt1_07_1440_1.mzML1795 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003138556 2336 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950928 180455.0 364.367 2.64231 7 0.000793457 300.29 1 temp/skin_10_60_UB.mzML2336 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00003139034 901 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95091 84044.6 140.088 0.5083 7 0.000106812 210.135 1 temp/skin_04_30_FH.mzML901 1 Spectral Match to Minoxidil from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 210.135 209.128 1.0 38304915 C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2 3.0 Positive GNPS-NIST14-MATCHES 210.135 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H15N5O ZIMGGGWCDYVHOY-UHFFFAOYSA-N ZIMGGGWCDYVHOY Organic nitrogen compounds Organonitrogen compounds Amines Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139034 CCMSLIB00013654421 1319 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.950857 2384240.0 201.526 3.23314 11 0.000915527 283.169 1 temp/skin_03_600_FH.mzML1319 1 CCMSLIB00003135796 903 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950851 219020.0 139.072 0.450391 4 0.00012207 271.032 1 temp/bld_plt1_09_600_1.mzML903 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1554 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950816 140417.0 244.484 3.54012 6 0.0010376 293.098 1 temp/bld_plt1_10_120_1.mzML1554 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005464192 306 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950806 75219.8 45.8478 0.0871338 6 1.52588e-05 175.119 1 temp/skin_02_720_FH.mzML306 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00010150578 158 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950803 123379.0 23.3007 0.909349 4 0.000198364 218.139 1 temp/bld_plt1_05_480_1.mzML158 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00005738623 2094 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950799 467508.0 319.038 0.327873 11 9.15527e-05 279.232 1 temp/skin_11_90_OF.mzML2094 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435780 127 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950794 1971950.0 19.096 3.00256 12 0.000946045 315.08 1 temp/bld_plt2_trep_09_120_T3.mzML127 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010139346 1869 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950775 2854840.0 282.829 0.0 6 0.0 415.211 1 temp/skin_03_1440_UB.mzML1869 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005883630 139 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950746 404014.0 20.9878 1.62485 5 0.000274658 169.036 1 temp/bld_plt1_01_60_1.mzML139 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005464348 158 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950744 50184.4 23.327 1.67846 8 0.000350952 209.092 1 temp/bld_plt1_07_120_1.mzML158 1 KYNURENINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 209.092 208.085 1.0 2922-83-0 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 1.0 Positive GNPS-MSMLS 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464348 CCMSLIB00003135796 924 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950726 741908.0 138.971 0.900782 5 0.000244141 271.032 1 temp/derm_000092386.mzML924 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010139346 1820 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950709 1081350.0 282.487 1.10248 6 0.000457764 415.212 1 temp/skin_08_60_OF.mzML1820 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005738623 2094 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950695 741548.0 319.46 0.874329 11 0.000244141 279.232 1 temp/skin_11_1440_FH.mzML2094 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435779 894 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950684 173988.0 135.612 4.58133 6 0.00134277 293.098 1 temp/bld_plt2_05_120_1.mzML894 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950667 332191.0 21.7604 0.847344 4 0.000213623 252.109 1 temp/skin_04_720_UB.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003135625 906 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950654 111661.0 140.059 1.15324 7 0.000335693 291.086 1 temp/skin_05_0_OF.mzML906 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010152594 2121 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950619 415184.0 340.04 0.10932 3 3.05176e-05 279.159 1 temp/bld_plt1_02_480_1.mzML2121 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005436240 111 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950619 864572.0 16.224 1.92247 2 0.000701904 365.106 1 temp/skin_01_1440_UB.mzML111 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013654421 1312 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.950619 904434.0 203.088 3.66422 9 0.0010376 283.169 1 temp/skin_10_30_FH.mzML1312 1 CCMSLIB00005736064 2473 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950617 254035.0 392.356 2.7127 12 0.000762939 281.248 1 temp/bld_plt2_04_1440_1.mzML2473 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00010150578 152 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950612 151649.0 22.5198 0.5596 5 0.00012207 218.139 1 temp/bld_plt2_10_90_1.mzML152 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006679518 285 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950611 97184.3 43.754 1.85995 6 0.00038147 205.097 1 temp/bld_plt2_05_30_1.mzML285 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010145118 89 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950603 206720.0 13.3499 1.14533 6 0.000335693 293.098 1 temp/bld_plt1_02_0_1.mzML89 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005883618 160 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9506 51530.1 24.0178 1.09465 9 0.000228882 209.092 1 temp/bld_plt2_04_120_1.mzML160 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00010139352 1800 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950599 286379.0 284.507 1.10248 3 0.000457764 415.212 1 temp/bld_plt1_05_1440_1.mzML1800 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010133244 138 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950571 248671.0 20.2449 0.519185 9 0.00012207 235.119 1 temp/skin_09_60_OF.mzML138 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003140041 129 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95057 45437.2 19.0497 2.9099 7 0.000946045 325.113 1 temp/skin_09_1440_UB.mzML129 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00000221371 99 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950541 3801640.0 14.6982 2.84616 4 0.000427246 150.113 1 temp/skin_05_240_OF.mzML99 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00000841613 1545 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950521 100316.0 237.571 1.5089 4 0.000289917 192.138 1 temp/skin_03_240_FH.mzML1545 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00006678966 114 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950512 82646.2 17.0036 1.30058 4 0.000335693 258.11 1 temp/derm_000092455.mzML114 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00003139023 297 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950511 128367.0 45.9004 1.33916 6 0.000274658 205.097 1 temp/skin_08_480_UB.mzML297 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00006678666 302 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9505 77887.9 46.1814 1.04157 5 0.000213623 205.097 1 temp/bld_plt1_02_90_1.mzML302 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00003135796 921 ccms_peak/raw_data/derm_000092429.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950487 240986.0 137.911 0.788184 5 0.000213623 271.032 1 temp/derm_000092429.mzML921 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 800 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950479 143053.0 121.372 4.06072 8 0.00119019 293.098 1 temp/bld_plt2_09_720_1.mzML800 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1341 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.950477 899195.0 202.653 3.12537 10 0.00088501 283.169 1 temp/skin_03_1440_UB.mzML1341 1 CCMSLIB00006366826 704 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950429 150136.0 109.401 13.1049 6 0.0038147 291.086 1 temp/skin_07_240_UB.mzML704 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00005435780 130 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950386 2574450.0 19.3145 3.38999 12 0.00106812 315.08 1 temp/bld_plt2_08_0_1.mzML130 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013654421 1307 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.950353 1849820.0 202.149 3.87976 10 0.00109863 283.169 1 temp/skin_05_30_FH.mzML1307 1 CCMSLIB00006679518 348 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.95035 167676.0 53.4608 1.19037 6 0.000244141 205.097 1 temp/skin_10_30_UB.mzML348 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006678666 312 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950339 109205.0 48.2732 0.743979 6 0.000152588 205.097 1 temp/skin_01_90_UB.mzML312 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006679971 758 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950327 166013.0 120.787 0.419362 7 0.00012207 291.086 1 temp/skin_10_360_UB.mzML758 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003138556 2328 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950307 171265.0 363.022 3.55696 8 0.00106812 300.29 1 temp/skin_07_600_FH.mzML2328 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00010113123 2488 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950272 465214.0 384.954 2.51523 5 0.000732422 291.196 1 temp/skin_10_720_UB.mzML2488 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00000221371 94 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950223 8225800.0 14.1654 3.45606 4 0.000518799 150.112 1 temp/skin_10_720_OF.mzML94 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00000221371 111 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950203 3073240.0 16.2863 2.33792 4 0.000350952 150.113 1 temp/skin_10_240_UB.mzML111 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006679518 291 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950194 136784.0 44.8055 1.48796 6 0.000305176 205.097 1 temp/bld_plt1_08_240_1.mzML291 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679657 232 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950184 96351.4 34.3763 1.17317 4 0.000183105 156.077 1 temp/skin_05_0_UB.mzML232 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005435780 129 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950165 2285360.0 19.1926 3.29313 10 0.0010376 315.08 1 temp/bld_plt2_07_240_1.mzML129 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006356283 1690 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950164 86948.2 262.835 83.6889 2 0.0148163 177.055 1 temp/bld_plt1_trep_09_120_T2.mzML1690 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005435779 88 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950154 269184.0 13.3284 4.16484 7 0.0012207 293.098 1 temp/bld_plt1_02_600_1.mzML88 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010103106 100 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950131 187522.0 14.8972 4.39295 2 0.000808716 184.095 1 temp/bld_plt2_01_240_1.mzML100 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006678966 113 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950118 169583.0 16.7568 1.41882 5 0.000366211 258.11 1 temp/derm_000092431.mzML113 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00006112902 687 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950065 166649.0 109.687 0.314521 8 9.15527e-05 291.086 1 temp/skin_04_0_OF.mzML687 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112902 CCMSLIB00005435779 1645 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950051 146881.0 257.887 3.85248 6 0.00112915 293.098 1 temp/bld_plt1_11_480_1.mzML1645 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 987 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950024 149074.0 151.111 4.26896 7 0.00125122 293.098 1 temp/bld_plt2_04_360_1.mzML987 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1273 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950007 122866.0 196.804 4.89369 6 0.00143433 293.098 1 temp/bld_plt2_11_360_1.mzML1273 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1836 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.950003 2464230.0 282.583 0.808488 6 0.000335693 415.212 1 temp/skin_04_720_UB.mzML1836 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005877199 1254 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94999 266054.0 191.319 2.33503 6 0.000976562 418.223 1 temp/bld_plt2_05_90_1.mzML1254 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00010108593 158 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949987 106945.0 24.0327 2.48057 5 0.000411987 166.086 1 temp/derm_000092376.mzML158 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010139346 1814 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949981 1526290.0 282.828 0.220497 6 9.15527e-05 415.211 1 temp/skin_08_240_UB.mzML1814 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013654421 1322 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.94997 2118190.0 202.953 3.55645 11 0.00100708 283.169 1 temp/skin_05_1440_UB.mzML1322 1 CCMSLIB00010129864 2027 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949967 1121490.0 312.358 0.370071 9 0.000152588 412.321 1 temp/skin_02_360_FH.mzML2027 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00010139352 1847 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949964 1889230.0 282.02 1.17598 4 0.000488281 415.212 1 temp/skin_11_720_FH.mzML1847 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003134732 2355 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949947 161994.0 363.477 1.01627 7 0.000305176 300.289 1 temp/skin_01_90_FH.mzML2355 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 1.0 544310 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) 3.0 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 CCMSLIB00003135625 591 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949939 76255.6 93.2241 0.419362 6 0.00012207 291.086 1 temp/skin_09_60_OF.mzML591 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003135625 648 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949931 146370.0 101.875 1.36293 6 0.000396729 291.086 1 temp/skin_08_240_FH.mzML648 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013654421 1334 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.949895 1227990.0 203.238 3.55645 10 0.00100708 283.169 1 temp/skin_11_30_UB.mzML1334 1 CCMSLIB00005726302 1517 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94987 86479.2 237.047 1.42948 3 0.000274658 192.138 1 temp/skin_07_30_OF.mzML1517 1 Massbank:UF417604 DEET|Diethyltoluamide|N,N-Diethyl-3-methylbenzamide ESI Hybrid FT Isolated Massbank Massbank M+H 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC=CC(C)=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726302 CCMSLIB00006679469 645 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949864 57305.9 99.0784 1.44058 2 0.000259399 180.066 1 temp/bld_plt2_03_240_1.mzML645 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010107223 1164 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949861 79245.9 181.858 0.645492 8 0.00012207 189.112 1 temp/skin_01_720_UB.mzML1164 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006356283 1671 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949858 97591.1 262.876 82.9132 2 0.014679 177.055 1 temp/bld_plt1_01_360_1.mzML1671 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010113123 2495 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94984 284255.0 386.558 1.99122 5 0.000579834 291.196 1 temp/skin_07_720_UB.mzML2495 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00010145054 158 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949804 76474.2 23.2674 0.0 5 0.0 170.092 1 temp/bld_plt2_02_1440_1.mzML158 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00000221719 98 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949768 3262800.0 14.5478 0.782116 3 0.00012207 156.077 1 temp/skin_08_60_FH.mzML98 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00000221371 94 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949731 5812160.0 13.8546 2.13462 4 0.000320435 150.113 1 temp/skin_11_0_FH.mzML94 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00000567923 2596 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949726 53056.2 399.597 1.95315 12 0.000549316 281.248 1 temp/skin_08_600_UB.mzML2596 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006679469 636 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949652 86457.8 97.9611 1.01688 2 0.000183105 180.066 1 temp/bld_plt1_07_240_1.mzML636 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010139352 1838 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949622 371938.0 284.449 0.955486 4 0.000396729 415.212 1 temp/derm_000092418.mzML1838 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005435515 1480 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949615 383039.0 232.663 0.56738 18 0.000244141 430.295 1 temp/bld_plt1_03_360_1.mzML1480 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00010139346 1837 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949605 1439990.0 282.863 0.587991 6 0.000244141 415.211 1 temp/skin_03_720_FH.mzML1837 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139346 1857 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949601 532692.0 282.655 0.808488 6 0.000335693 415.212 1 temp/skin_09_360_FH.mzML1857 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010150578 151 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949599 146843.0 22.7586 0.34975 4 7.62939e-05 218.139 1 temp/bld_plt2_07_480_1.mzML151 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00000222069 931 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949593 143282.0 143.029 2.51616 7 0.000732422 291.086 1 temp/skin_11_600_FH.mzML931 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00006681219 99 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94959 1568130.0 14.7154 0.697071 6 0.00012207 175.119 1 temp/skin_10_0_OF.mzML99 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949589 268911.0 21.7978 1.27102 4 0.000320435 252.109 1 temp/skin_01_1440_UB.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1331 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.949577 1020760.0 203.078 3.44868 10 0.000976562 283.169 1 temp/skin_11_0_UB.mzML1331 1 CCMSLIB00010150578 152 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949564 147822.0 22.5982 1.8187 4 0.000396729 218.139 1 temp/bld_plt2_04_720_1.mzML152 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003134529 1712 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949557 129416.0 272.158 0.624724 6 0.000183105 293.098 1 temp/bld_plt1_09_60_1.mzML1712 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00006681690 292 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949544 81397.6 43.336 0.259941 6 4.57764e-05 176.103 1 temp/skin_07_360_OF.mzML292 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00010139352 1840 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94952 157825.0 284.479 1.46998 3 0.000610352 415.212 1 temp/bld_plt2_05_90_1.mzML1840 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006678666 280 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949507 108169.0 43.0074 1.11597 6 0.000228882 205.097 1 temp/bld_plt1_10_1440_1.mzML280 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006679518 289 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949503 110283.0 44.9998 0.818377 6 0.000167847 205.097 1 temp/skin_04_240_OF.mzML289 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010150578 151 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949479 135429.0 22.4137 0.62955 4 0.000137329 218.139 1 temp/bld_plt2_04_1440_1.mzML151 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003134732 2342 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949476 159840.0 363.312 2.13417 7 0.000640869 300.29 1 temp/skin_02_600_FH.mzML2342 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 1.0 544310 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) 3.0 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 CCMSLIB00010129864 2066 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949475 687910.0 314.173 1.0362 9 0.000427246 412.321 1 temp/skin_01_600_OF.mzML2066 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00010139346 1835 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949448 1584800.0 281.971 0.808488 6 0.000335693 415.211 1 temp/skin_04_120_OF.mzML1835 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679469 639 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949448 131134.0 99.2124 2.1185 2 0.00038147 180.066 1 temp/bld_plt1_01_60_1.mzML639 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003139542 1180 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949437 201839.0 181.539 0.0806865 8 1.52588e-05 189.112 1 temp/skin_04_60_FH.mzML1180 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00010145054 157 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949431 64377.0 23.6122 0.358835 5 6.10352e-05 170.092 1 temp/bld_plt1_02_0_1.mzML157 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00003135625 905 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949421 92899.3 138.832 1.46777 6 0.000427246 291.086 1 temp/skin_05_1440_FH.mzML905 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006678666 283 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949419 123150.0 43.9788 0.669581 6 0.000137329 205.097 1 temp/skin_02_60_OF.mzML283 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00005435779 1338 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949416 134265.0 211.153 3.9566 7 0.00115967 293.098 1 temp/bld_plt1_02_600_1.mzML1338 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1763 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949393 115205.0 279.094 3.12363 7 0.000915527 293.098 1 temp/bld_plt1_11_30_1.mzML1763 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2330 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94934 212688.0 363.149 2.2358 7 0.000671387 300.29 1 temp/skin_09_90_UB.mzML2330 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 1.0 544310 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) 3.0 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 CCMSLIB00003134732 2330 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949328 79456.1 361.927 2.84557 7 0.000854492 300.29 1 temp/skin_10_600_FH.mzML2330 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 1.0 544310 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) 3.0 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 CCMSLIB00000221371 101 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949301 3164060.0 15.0029 2.64287 4 0.000396729 150.113 1 temp/skin_01_1440_UB.mzML101 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005435779 612 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949298 185896.0 93.5406 4.26896 8 0.00125122 293.098 1 temp/bld_plt2_trep_09_120_T1.mzML612 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005716772 275 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949284 121441.0 42.0943 1.26476 7 0.000259399 205.097 1 temp/skin_08_1440_FH.mzML275 1 L-Tryptophan LC-ESI Orbitrap Commercial Wolfender/Ferreira SaldanhaLL M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005716772 CCMSLIB00003135625 666 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949275 144231.0 101.947 0.10484 6 3.05176e-05 291.086 1 temp/skin_11_0_UB.mzML666 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00000221371 101 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949272 3931170.0 15.0073 2.64287 4 0.000396729 150.113 1 temp/skin_05_120_OF.mzML101 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005730098 1336 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949259 92196.7 205.572 0.833911 2 0.000213623 256.17 1 temp/bld_plt2_01_30_1.mzML1336 1 Massbank:EQ335202 Diphenhydramine|2-benzhydryloxy-N,N-dimethylethanamine ESI Hybrid FT Isolated Massbank Massbank M+H 256.17 0.0 1.0 147-24-0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 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 3.0 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:CCMSLIB00005730098 CCMSLIB00013654421 1323 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.949244 799599.0 203.168 4.09531 10 0.00115967 283.169 1 temp/skin_04_60_FH.mzML1323 1 CCMSLIB00003135796 906 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949242 213128.0 139.687 0.225195 5 6.10352e-05 271.032 1 temp/skin_05_90_OF.mzML906 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679971 591 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94922 114993.0 89.213 0.419362 7 0.00012207 291.086 1 temp/skin_04_90_UB.mzML591 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003139989 558 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949217 134838.0 86.226 0.10484 8 3.05176e-05 291.086 1 temp/skin_02_360_FH.mzML558 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00005435779 1090 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949193 162036.0 167.272 4.89369 7 0.00143433 293.098 1 temp/bld_plt2_08_60_1.mzML1090 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006366826 559 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949181 88309.6 85.6049 13.3146 6 0.00387573 291.086 1 temp/skin_05_600_UB.mzML559 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00013654421 1310 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.949142 454385.0 203.444 2.90982 9 0.000823975 283.169 1 temp/skin_10_30_UB.mzML1310 1 CCMSLIB00010139346 1829 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949109 1658910.0 281.92 0.0734989 6 3.05176e-05 415.211 1 temp/skin_05_30_FH.mzML1829 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010150578 147 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949089 181795.0 22.0406 0.5596 4 0.00012207 218.139 1 temp/bld_plt1_02_600_1.mzML147 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654421 1334 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.949085 852106.0 203.784 3.34091 10 0.000946045 283.169 1 temp/skin_03_240_OF.mzML1334 1 CCMSLIB00004694538 459 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949071 50685.6 70.1258 63.1638 7 0.0129547 205.084 1 temp/skin_03_0_UB.mzML459 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00006681219 98 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.949015 529912.0 14.6799 0.522803 6 9.15527e-05 175.119 1 temp/derm_000092423.mzML98 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00006679971 530 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948942 99726.5 82.276 1.36293 7 0.000396729 291.086 1 temp/skin_04_600_OF.mzML530 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010152594 2192 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948933 906293.0 340.932 0.437279 3 0.00012207 279.159 1 temp/diphen_calcurve_25ngmL_2_1.mzML2192 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006678666 415 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948932 125957.0 65.0613 1.85995 6 0.00038147 205.097 1 temp/skin_05_720_FH.mzML415 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00010150578 154 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948926 131194.0 22.9425 0.20985 5 4.57764e-05 218.139 1 temp/bld_plt1_04_240_1.mzML154 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00005435779 980 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948918 127234.0 150.218 4.26896 6 0.00125122 293.098 1 temp/bld_plt2_07_720_1.mzML980 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 895 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948892 121227.0 136.883 4.16484 7 0.0012207 293.098 1 temp/bld_plt2_02_30_1.mzML895 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1305 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.94886 447289.0 203.153 3.66422 9 0.0010376 283.169 1 temp/skin_03_0_OF.mzML1305 1 CCMSLIB00010145053 197 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948858 69993.3 29.6053 0.0 6 0.0 170.092 1 temp/bld_plt2_10_720_1.mzML197 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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:CCMSLIB00010145053 CCMSLIB00006366826 880 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948857 56600.2 137.053 13.1049 6 0.0038147 291.086 1 temp/skin_04_720_OF.mzML880 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00010139346 1840 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948848 2262050.0 282.525 0.734989 6 0.000305176 415.212 1 temp/skin_04_720_FH.mzML1840 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006112909 673 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948837 125427.0 105.584 0.209681 8 6.10352e-05 291.086 1 temp/skin_10_600_OF.mzML673 1 D-(+)-Catechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006112909 CCMSLIB00003139023 300 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948824 94297.9 45.4309 1.41356 5 0.000289917 205.097 1 temp/skin_04_120_OF.mzML300 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00006679518 283 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948821 95326.0 43.5276 1.11597 6 0.000228882 205.097 1 temp/skin_07_0_OF.mzML283 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010145118 906 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94882 95174.4 139.112 1.04121 5 0.000305176 293.098 1 temp/bld_plt2_trep_07_120_T2.mzML906 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010145054 93 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948819 88960.2 13.7161 1.16621 5 0.000198364 170.093 1 temp/bld_plt2_01_30_1.mzML93 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00005435779 1374 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948802 198325.0 213.579 4.16484 6 0.0012207 293.098 1 temp/bld_plt1_07_240_1.mzML1374 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010129864 2048 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948802 706269.0 313.961 1.0362 7 0.000427246 412.321 1 temp/skin_01_480_OF.mzML2048 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00006115153 899 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948797 93267.4 138.731 0.629043 7 0.000183105 291.086 1 temp/skin_05_240_UB.mzML899 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00003135625 606 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948774 95380.1 94.6073 0.0 6 0.0 291.086 1 temp/skin_07_600_UB.mzML606 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003137464 2436 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948731 211440.0 388.275 2.04035 10 0.000549316 269.227 1 temp/bld_plt1_01_600_1.mzML2436 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00006679518 272 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948721 77751.1 41.6081 1.33916 6 0.000274658 205.097 1 temp/skin_05_480_OF.mzML272 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003136870 2224 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948717 90239.0 343.444 0.754151 10 0.000213623 283.263 1 temp/skin_10_60_OF.mzML2224 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010150578 154 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94871 178472.0 22.6185 0.909349 4 0.000198364 218.139 1 temp/bld_plt2_01_1440_1.mzML154 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006679971 663 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948688 125614.0 104.265 0.838723 7 0.000244141 291.086 1 temp/skin_08_360_UB.mzML663 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010150578 151 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948673 122508.0 22.5487 1.04925 4 0.000228882 218.139 1 temp/bld_plt1_09_600_1.mzML151 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00000479706 219 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948649 68722.8 33.6697 19.748 4 0.00308228 156.077 1 temp/bld_plt2_05_30_1.mzML219 1 Histidine DI-ESI Orbitrap Commercial Alexandrov Theodore Prasad M+H 156.08 155.069 1.0 71-00-1 6274 """InChI=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""" HNDVDQJCIGZPNO-YFKPBYRVSA-N 1.0 Positive GNPS-EMBL-MCF 156.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479706 CCMSLIB00005883630 139 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948646 669937.0 20.7594 1.98593 5 0.000335693 169.036 1 temp/bld_plt1_10_60_1.mzML139 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00003135796 966 ccms_peak/raw_data/skin_blank_24.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948643 62855.8 142.018 0.337793 4 9.15527e-05 271.032 1 temp/skin_blank_24.mzML966 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 983 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948635 87130.0 150.838 4.37309 6 0.00128174 293.098 1 temp/bld_plt2_10_90_1.mzML983 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1287 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.948598 1261980.0 202.184 2.2632 10 0.000640869 283.169 1 temp/skin_05_720_FH.mzML1287 1 CCMSLIB00006681951 138 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948579 432437.0 20.2721 2.94889 5 0.000442505 150.058 1 temp/skin_01_600_UB.mzML138 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA036476 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006681951 CCMSLIB00003136025 2050 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948571 247648.0 312.802 3.40977 3 0.0010376 304.3 1 temp/skin_09_600_FH.mzML2050 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005883630 135 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948569 777212.0 20.1888 1.62485 5 0.000274658 169.036 1 temp/bld_plt1_09_60_1.mzML135 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00003137613 141 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94856 250726.0 21.0475 1.84365 7 0.000335693 182.081 1 temp/derm_000092432.mzML141 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00005435779 801 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948536 133756.0 121.426 4.26896 6 0.00125122 293.098 1 temp/bld_plt2_09_90_1.mzML801 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1001 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948527 122150.0 152.542 4.68545 6 0.00137329 293.098 1 temp/bld_plt2_11_240_1.mzML1001 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1872 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948526 1452430.0 283.23 0.293996 6 0.00012207 415.211 1 temp/skin_11_0_FH.mzML1872 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013654421 1315 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.948519 1080950.0 202.681 2.69428 10 0.000762939 283.169 1 temp/skin_04_1440_UB.mzML1315 1 CCMSLIB00005738623 2099 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948496 659180.0 320.214 0.109291 11 3.05176e-05 279.232 1 temp/skin_03_90_FH.mzML2099 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679518 274 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948491 109933.0 41.8598 0.743979 6 0.000152588 205.097 1 temp/skin_08_720_FH.mzML274 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 1646 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948484 146695.0 258.266 3.74836 7 0.00109863 293.098 1 temp/bld_plt1_07_30_1.mzML1646 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003140041 128 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948469 103111.0 18.584 3.28538 8 0.00106812 325.113 1 temp/skin_01_120_FH.mzML128 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00005435779 1252 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948457 189568.0 195.347 4.58133 7 0.00134277 293.098 1 temp/bld_plt1_trep_07_120_T3.mzML1252 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005736064 2474 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948455 203404.0 392.734 3.03823 13 0.000854492 281.248 1 temp/bld_plt1_03_90_1.mzML2474 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003135796 916 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948455 354038.0 138.225 0.900782 5 0.000244141 271.032 1 temp/derm_000092384.mzML916 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005738623 2044 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948443 326085.0 320.564 0.437164 11 0.00012207 279.232 1 temp/skin_01_0_UB.mzML2044 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000223091 598 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948406 111598.0 91.2746 2.41132 4 0.000701904 291.086 1 temp/skin_03_480_UB.mzML598 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00005435780 130 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948405 2874130.0 19.2444 3.09942 11 0.000976562 315.08 1 temp/bld_plt2_01_240_1.mzML130 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006679657 203 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948386 57712.6 31.1542 0.195529 4 3.05176e-05 156.077 1 temp/bld_plt2_04_0_1.mzML203 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005883630 141 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948383 265410.0 20.9598 1.89566 5 0.000320435 169.036 1 temp/bld_plt1_07_30_1.mzML141 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00006680056 1475 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94837 251328.0 233.354 0.785328 19 0.000366211 466.316 1 temp/bld_plt1_01_120_1.mzML1475 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680056 CCMSLIB00005435779 88 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948344 290773.0 13.0703 3.436 7 0.00100708 293.098 1 temp/bld_plt1_10_0_1.mzML88 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134544 1337 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948339 126243.0 206.186 2.52061 16 0.000915527 363.217 1 temp/bld_plt2_09_90_1.mzML1337 1 Spectral Match to Hydrocortisone from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 363.216 0.0 1.0 50237 3.0 Positive GNPS-NIST14-MATCHES 363.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134544 CCMSLIB00010108593 161 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948335 118474.0 24.4301 2.38869 5 0.000396729 166.086 1 temp/derm_000092453.mzML161 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005435780 126 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948319 2819820.0 18.6528 3.00256 11 0.000946045 315.08 1 temp/bld_plt2_10_720_1.mzML126 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006681786 1324 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948317 199298.0 206.327 0.953041 3 0.000244141 256.17 1 temp/skin_07_600_FH.mzML1324 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00003135796 925 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948313 763120.0 139.083 1.01338 5 0.000274658 271.032 1 temp/derm_000092415.mzML925 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134732 2364 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948309 243641.0 363.879 2.03255 7 0.000610352 300.29 1 temp/skin_01_120_OF.mzML2364 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 1705 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948292 135827.0 272.456 3.9566 7 0.00115967 293.098 1 temp/bld_plt1_10_0_1.mzML1705 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679469 629 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948285 114894.0 96.8676 1.01688 2 0.000183105 180.066 1 temp/bld_plt2_02_720_1.mzML629 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010111123 671 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948279 112967.0 103.72 0.209681 7 6.10352e-05 291.086 1 temp/skin_09_90_FH.mzML671 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111123 CCMSLIB00003139133 1628 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948273 372595.0 253.883 0.4295 17 0.000183105 426.322 1 temp/bld_plt2_08_60_1.mzML1628 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00006678666 282 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948265 97787.9 43.1395 1.78555 6 0.000366211 205.097 1 temp/bld_plt2_09_30_1.mzML282 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006366909 552 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948225 116944.0 86.6508 12.6855 5 0.00369263 291.086 1 temp/skin_02_120_FH.mzML552 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013654421 1325 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.948221 858324.0 203.67 3.55645 10 0.00100708 283.169 1 temp/skin_03_1440_OF.mzML1325 1 CCMSLIB00005435779 1453 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94822 193402.0 227.427 2.18654 7 0.000640869 293.098 1 temp/bld_plt1_09_1440_1.mzML1453 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 890 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94821 107132.0 136.536 4.37309 6 0.00128174 293.098 1 temp/bld_plt2_04_0_1.mzML890 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137232 194 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948204 76366.8 29.5535 7.12323 6 0.001297 182.081 1 temp/bld_plt1_07_600_1.mzML194 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00003135796 923 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948167 129374.0 137.344 0.450391 5 0.00012207 271.032 1 temp/derm_000092448.mzML923 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1000 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948145 152811.0 153.322 4.58133 9 0.00134277 293.098 1 temp/bld_plt2_04_1440_1.mzML1000 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139522 131 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948131 55547.4 19.4736 1.92567 7 0.00038147 198.097 1 temp/bld_plt2_09_480_1.mzML131 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 1.0 492615 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139522 CCMSLIB00000221371 110 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94812 1765000.0 16.2072 3.25276 4 0.000488281 150.113 1 temp/skin_10_1440_UB.mzML110 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005720200 292 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948088 46273.3 44.2924 3.49668 3 0.000717163 205.097 1 temp/skin_10_240_UB.mzML292 1 Tryptophan LC-ESI qTof Commercial Naydja M+H 205.098 204.09 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-LIBRARY 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00005720200 CCMSLIB00013654421 1314 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.948086 1705550.0 202.605 2.90982 10 0.000823975 283.169 1 temp/skin_04_720_UB.mzML1314 1 CCMSLIB00005435779 886 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948076 134952.0 135.032 4.16484 6 0.0012207 293.098 1 temp/bld_plt2_10_240_1.mzML886 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1300 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.948047 1106410.0 202.598 2.90982 10 0.000823975 283.169 1 temp/skin_09_600_UB.mzML1300 1 CCMSLIB00010150578 156 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.948031 138245.0 23.1049 0.62955 4 0.000137329 218.139 1 temp/bld_plt1_10_60_1.mzML156 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010145054 187 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94803 40931.5 28.9912 1.70447 5 0.000289917 170.092 1 temp/bld_plt1_11_1440_1.mzML187 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00010107223 1185 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947998 41539.3 179.55 1.53304 7 0.000289917 189.112 1 temp/derm_000092448.mzML1185 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006356283 1672 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94798 76038.2 263.127 83.1718 2 0.0147247 177.055 1 temp/bld_plt1_07_600_1.mzML1672 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010150578 156 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947977 137137.0 23.4966 0.2798 4 6.10352e-05 218.139 1 temp/bld_plt1_trep_07_120_T3.mzML156 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00005435779 897 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947951 96547.1 136.928 4.16484 7 0.0012207 293.098 1 temp/bld_plt2_03_240_1.mzML897 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000221719 126 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947933 50383.0 18.7771 0.293293 3 4.57764e-05 156.077 1 temp/derm_000092447.mzML126 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00000221719 245 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947923 55230.5 36.824 0.586587 4 9.15527e-05 156.077 1 temp/bld_plt1_03_360_1.mzML245 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00006115153 544 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947892 124148.0 83.8399 1.15324 8 0.000335693 291.086 1 temp/skin_05_720_OF.mzML544 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00005436240 108 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947853 466613.0 15.8285 1.50454 2 0.000549316 365.106 1 temp/skin_01_600_FH.mzML108 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135625 615 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947846 94003.0 96.0335 0.629043 6 0.000183105 291.086 1 temp/skin_10_480_FH.mzML615 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435779 1633 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947843 140137.0 256.894 3.64424 6 0.00106812 293.098 1 temp/bld_plt1_07_600_1.mzML1633 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137665 132 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947821 127896.0 19.2887 0.169471 8 6.10352e-05 360.15 1 temp/skin_03_240_FH.mzML132 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00006356283 1670 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947817 94054.1 262.298 83.3442 2 0.0147552 177.055 1 temp/bld_plt1_09_120_1.mzML1670 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006679139 243 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947785 122492.0 36.6822 1.12641 6 0.000198364 176.103 1 temp/skin_07_600_OF.mzML243 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00013654421 1332 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.947763 723493.0 203.588 3.44868 9 0.000976562 283.169 1 temp/skin_03_120_OF.mzML1332 1 CCMSLIB00005435779 905 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94776 149801.0 137.298 4.58133 7 0.00134277 293.098 1 temp/bld_plt2_11_240_1.mzML905 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1534 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947747 200238.0 240.652 2.39478 8 0.000701904 293.098 1 temp/bld_plt1_11_1440_1.mzML1534 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137232 103 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947736 192806.0 15.4441 6.78802 6 0.00123596 182.081 1 temp/derm_000092456.mzML103 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00005738623 2118 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947731 558560.0 320.072 0.109291 11 3.05176e-05 279.232 1 temp/skin_11_90_FH.mzML2118 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139352 1782 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947708 307903.0 284.691 1.91097 3 0.000793457 415.212 1 temp/bld_plt2_07_240_1.mzML1782 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005767848 1781 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94764 128773.0 276.061 0.426604 8 0.00012207 286.144 1 temp/skin_02_60_FH.mzML1781 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00006366826 690 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947635 166334.0 107.813 13.0 6 0.00378418 291.086 1 temp/skin_10_360_OF.mzML690 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00000205165 286 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947618 99344.0 43.4327 1.56236 7 0.000320435 205.097 1 temp/skin_04_0_UB.mzML286 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006681786 1310 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947589 133222.0 204.321 0.23826 3 6.10352e-05 256.17 1 temp/bld_plt2_10_720_1.mzML1310 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00010139352 1835 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947565 1257520.0 282.485 0.0734989 4 3.05176e-05 415.211 1 temp/skin_05_240_UB.mzML1835 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010111124 667 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94755 194617.0 103.213 0.943564 6 0.000274658 291.086 1 temp/skin_11_1440_OF.mzML667 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00005435779 901 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947481 129343.0 136.601 4.37309 8 0.00128174 293.098 1 temp/bld_plt2_09_90_1.mzML901 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681219 343 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947471 46055.3 51.6116 0.0 6 0.0 175.119 1 temp/skin_03_1440_UB.mzML343 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00006679518 297 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94747 122187.0 45.0042 1.78555 6 0.000366211 205.097 1 temp/skin_11_120_FH.mzML297 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 1083 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947446 141956.0 166.433 4.26896 7 0.00125122 293.098 1 temp/bld_plt2_04_360_1.mzML1083 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010111124 911 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947423 147748.0 142.07 1.0484 7 0.000305176 291.086 1 temp/skin_07_240_FH.mzML911 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00006679971 888 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947419 131004.0 139.751 0.838723 7 0.000244141 291.086 1 temp/skin_01_360_UB.mzML888 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00004684181 666 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947381 156317.0 100.866 0.943564 7 0.000274658 291.086 1 temp/skin_11_0_FH.mzML666 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00000221213 565 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947372 110331.0 89.186 3.56456 5 0.0010376 291.086 1 temp/skin_10_120_OF.mzML565 1 ReSpect:PT104550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221213 CCMSLIB00003137464 2431 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947371 507735.0 388.596 2.26706 10 0.000610352 269.227 1 temp/bld_plt1_02_480_1.mzML2431 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947361 465225.0 22.2109 0.847344 4 0.000213623 252.109 1 temp/skin_11_600_UB.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003137232 207 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947357 58331.1 30.3994 7.20703 6 0.00131226 182.081 1 temp/skin_04_90_UB.mzML207 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00000221371 96 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947348 2470480.0 14.3819 1.42308 4 0.000213623 150.113 1 temp/skin_05_360_OF.mzML96 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010113123 2482 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94734 248220.0 385.934 2.20082 5 0.000640869 291.196 1 temp/skin_10_60_FH.mzML2482 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00013654421 1312 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.947338 402461.0 203.432 3.55645 9 0.00100708 283.169 1 temp/skin_10_480_FH.mzML1312 1 CCMSLIB00000221719 96 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947321 3946300.0 14.2637 1.07541 3 0.000167847 156.077 1 temp/skin_10_360_UB.mzML96 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00003137498 103 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94731 423558.0 15.1086 0.174268 7 3.05176e-05 175.119 1 temp/derm_000092449.mzML103 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00013654421 1329 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.947309 521256.0 202.902 3.01759 10 0.000854492 283.169 1 temp/skin_05_120_OF.mzML1329 1 CCMSLIB00003135625 672 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947301 120787.0 105.714 0.629043 6 0.000183105 291.086 1 temp/skin_08_480_UB.mzML672 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00000841613 1544 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947252 89350.5 237.298 2.22364 4 0.000427246 192.138 1 temp/skin_05_720_UB.mzML1544 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00006679518 283 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947226 103196.0 44.0035 0.892775 6 0.000183105 205.097 1 temp/skin_02_600_OF.mzML283 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006366909 910 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947226 119640.0 142.426 12.6855 5 0.00369263 291.086 1 temp/skin_07_480_UB.mzML910 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003137498 106 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947219 325873.0 15.8287 0.0871338 7 1.52588e-05 175.119 1 temp/derm_000092373.mzML106 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00003135625 590 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947202 145304.0 91.3683 0.733883 6 0.000213623 291.086 1 temp/skin_09_480_UB.mzML590 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003139023 297 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947201 81699.2 46.2851 1.33916 6 0.000274658 205.097 1 temp/skin_08_240_UB.mzML297 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00005435780 201 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947199 141903.0 30.6717 2.61514 10 0.000823975 315.08 1 temp/bld_plt1_02_600_1.mzML201 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003138424 2056 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947197 155259.0 317.135 29.1846 3 0.00888062 304.3 1 temp/skin_10_360_OF.mzML2056 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003139723 2486 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947182 185508.0 386.109 0.196151 7 6.10352e-05 311.164 1 temp/skin_10_1440_UB.mzML2486 1 Spectral Match to Avobenzone from NIST14 LC-ESI qTof Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt M+H 311.164 0.0 1.0 70356091 O=C(CC(c1ccc(OC)cc1)=O)c2ccc(C(C)(C)C)cc2 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 3.0 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:CCMSLIB00003139723 CCMSLIB00006681951 145 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947119 107911.0 21.9227 3.25395 5 0.000488281 150.058 1 temp/bld_plt1_07_240_1.mzML145 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA036476 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006681951 CCMSLIB00010139352 1795 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947117 364176.0 283.747 0.808488 4 0.000335693 415.212 1 temp/bld_plt2_08_09_1.mzML1795 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139352 1827 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947105 454671.0 284.035 1.02898 3 0.000427246 415.212 1 temp/derm_000092421.mzML1827 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013654421 1304 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.947105 889404.0 202.438 2.90982 9 0.000823975 283.169 1 temp/skin_10_240_OF.mzML1304 1 CCMSLIB00000221213 577 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9471 87414.2 91.4427 3.35488 5 0.000976562 291.086 1 temp/skin_09_30_UB.mzML577 1 ReSpect:PT104550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221213 CCMSLIB00000221217 660 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947077 206453.0 104.665 2.83068 4 0.000823975 291.086 1 temp/skin_02_1440_FH.mzML660 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005435779 1211 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94707 152557.0 186.006 4.58133 7 0.00134277 293.098 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML1211 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006366909 649 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947034 125983.0 101.455 12.371 5 0.00360107 291.086 1 temp/skin_07_720_UB.mzML649 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013654421 1320 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.947028 657311.0 203.033 2.90982 10 0.000823975 283.169 1 temp/skin_04_90_FH.mzML1320 1 CCMSLIB00010139346 1867 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947022 1734450.0 283.146 0.220497 6 9.15527e-05 415.211 1 temp/skin_11_600_OF.mzML1867 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003134529 1478 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947022 128814.0 228.08 0.312362 6 9.15527e-05 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML1478 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00013654421 1318 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.94701 1031440.0 202.899 2.47874 9 0.000701904 283.169 1 temp/skin_10_720_UB.mzML1318 1 CCMSLIB00010139346 1795 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947008 432781.0 284.163 1.39648 6 0.000579834 415.212 1 temp/bld_plt1_08_30_1.mzML1795 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006366909 899 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.947 69934.5 141.41 13.3146 5 0.00387573 291.086 1 temp/skin_09_0_UB.mzML899 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013654421 1328 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.946985 1958020.0 201.993 3.01759 9 0.000854492 283.169 1 temp/skin_03_360_OF.mzML1328 1 CCMSLIB00006679518 286 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946949 76915.3 43.5751 2.00874 6 0.000411987 205.097 1 temp/bld_plt2_08_60_1.mzML286 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464298 140 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946941 128427.0 20.5504 0.195529 5 3.05176e-05 156.077 1 temp/skin_10_90_FH.mzML140 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00010129864 2076 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946931 810954.0 321.109 0.148028 9 6.10352e-05 412.321 1 temp/skin_02_720_OF.mzML2076 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00013654421 1297 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.946921 676090.0 203.566 3.44868 9 0.000976562 283.169 1 temp/skin_02_480_FH.mzML1297 1 CCMSLIB00005883618 162 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946906 62503.8 24.629 1.16762 9 0.000244141 209.092 1 temp/bld_plt1_11_1440_1.mzML162 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00006366867 590 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946884 165591.0 89.6242 12.2662 7 0.00357056 291.086 1 temp/skin_09_360_FH.mzML590 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366867 CCMSLIB00006679518 289 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946855 132157.0 43.9007 1.85995 6 0.00038147 205.097 1 temp/skin_04_600_OF.mzML289 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1292 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.946829 633387.0 202.559 2.80205 9 0.000793457 283.169 1 temp/skin_07_1440_UB.mzML1292 1 CCMSLIB00005738623 2083 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946808 368862.0 319.807 0.327873 11 9.15527e-05 279.232 1 temp/skin_05_1440_UB.mzML2083 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139352 1789 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946793 381200.0 284.461 1.24948 4 0.000518799 415.212 1 temp/bld_plt1_04_240_1.mzML1789 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005435779 1076 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946772 132263.0 165.091 4.58133 7 0.00134277 293.098 1 temp/bld_plt2_05_0_1.mzML1076 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139352 1839 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946732 230688.0 282.393 0.0 3 0.0 415.211 1 temp/skin_09_120_UB.mzML1839 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013654421 1338 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.946716 1160330.0 203.254 3.23314 9 0.000915527 283.169 1 temp/skin_03_90_FH.mzML1338 1 CCMSLIB00010139352 1822 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946711 416461.0 284.781 1.02898 4 0.000427246 415.212 1 temp/derm_000092383.mzML1822 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010150578 157 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946682 114244.0 23.326 0.1399 4 3.05176e-05 218.139 1 temp/bld_plt1_09_60_1.mzML157 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010150578 152 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946666 86842.4 23.0862 0.699499 4 0.000152588 218.139 1 temp/bld_plt1_05_600_1.mzML152 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654421 1324 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.946661 1824490.0 202.905 2.69428 11 0.000762939 283.169 1 temp/skin_05_1440_FH.mzML1324 1 CCMSLIB00010135391 180 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94666 254290.0 27.009 0.222066 7 4.57764e-05 206.139 1 temp/skin_04_0_OF.mzML180 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00000221719 212 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946652 76943.7 32.4227 0.488822 3 7.62939e-05 156.077 1 temp/bld_plt1_08_600_1.mzML212 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00006681786 1316 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946646 176239.0 205.325 0.357391 3 9.15527e-05 256.17 1 temp/bld_plt2_08_480_1.mzML1316 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00000223785 1482 ccms_peak/raw_data/diphen_calcurve_1000ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946641 146144.0 218.255 2.02521 2 0.000518799 256.169 1 temp/diphen_calcurve_1000ngmL_2.mzML1482 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00003135796 902 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946638 93384.3 138.153 0.225195 4 6.10352e-05 271.032 1 temp/bld_plt1_05_240_1.mzML902 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003139005 191 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946634 38233.8 29.1433 0.252808 6 4.57764e-05 181.072 1 temp/bld_plt1_05_60_1.mzML191 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00003135796 923 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946629 802642.0 139.412 0.788184 5 0.000213623 271.032 1 temp/derm_000092383.mzML923 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435780 131 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946619 2058290.0 19.2511 2.80885 10 0.00088501 315.08 1 temp/bld_plt2_01_30_1.mzML131 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003138424 2058 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94661 314784.0 314.273 29.8867 3 0.00909424 304.3 1 temp/skin_11_600_FH.mzML2058 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013654421 1323 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.946599 3489190.0 202.565 2.90982 11 0.000823975 283.169 1 temp/skin_03_90_OF.mzML1323 1 CCMSLIB00010150578 157 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946584 85356.2 23.174 0.4197 5 9.15527e-05 218.139 1 temp/bld_plt1_07_120_1.mzML157 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946577 497312.0 22.0096 0.544721 4 0.000137329 252.109 1 temp/skin_10_60_UB.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006366909 876 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946573 98875.0 137.961 14.3629 5 0.00418091 291.086 1 temp/skin_01_360_OF.mzML876 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003137464 2461 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946543 119443.0 388.945 1.7003 10 0.000457764 269.226 1 temp/bld_plt1_02_90_1.mzML2461 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00000223785 1380 ccms_peak/raw_data/diphen_calcurve_10ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946518 178481.0 204.252 1.31043 2 0.000335693 256.17 1 temp/diphen_calcurve_10ngmL_2.mzML1380 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00005435779 1484 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94651 110350.0 227.529 2.91539 6 0.000854492 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML1484 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 902 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946506 88450.8 137.069 0.943564 7 0.000274658 291.086 1 temp/skin_05_240_OF.mzML902 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135796 899 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946488 127919.0 138.336 0.337793 5 9.15527e-05 271.032 1 temp/bld_plt1_01_360_1.mzML899 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010150578 153 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946473 56658.6 22.846 1.5389 4 0.000335693 218.139 1 temp/bld_plt2_trep_10_120_T1.mzML153 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003135625 598 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946465 126450.0 95.2223 0.209681 6 6.10352e-05 291.086 1 temp/skin_07_480_FH.mzML598 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00000208277 771 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946446 183142.0 118.305 1.48608 4 0.000289917 195.088 1 temp/skin_03_600_FH.mzML771 1 Massbank:EA030304 Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 195.088 0.0 1.0 58-08-2 c12c(n(c(=O)n(c1=O)C)C)ncn2C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive MASSBANK 195.088 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000208277 CCMSLIB00005435779 785 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946434 132366.0 120.585 4.26896 6 0.00125122 293.098 1 temp/bld_plt2_09_0_1.mzML785 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678966 108 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946423 429429.0 15.9868 1.30058 5 0.000335693 258.11 1 temp/derm_000092448.mzML108 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00006356283 1677 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946417 87121.9 261.864 83.0856 2 0.0147095 177.055 1 temp/bld_plt1_02_90_1.mzML1677 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003137464 2463 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946377 172389.0 389.04 2.60712 10 0.000701904 269.227 1 temp/bld_plt2_02_120_1.mzML2463 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00005738623 2046 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946372 381356.0 318.627 0.546456 12 0.000152588 279.232 1 temp/skin_09_1440_FH.mzML2046 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135796 906 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946363 561201.0 138.608 0.788184 6 0.000213623 271.032 1 temp/derm_000092433.mzML906 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 939 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946362 75093.5 140.026 0.675586 5 0.000183105 271.032 1 temp/bld_plt2_blk_03.mzML939 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1637 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946351 170074.0 257.572 3.12363 6 0.000915527 293.098 1 temp/bld_plt1_07_120_1.mzML1637 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138424 2053 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94634 217515.0 313.403 28.8837 3 0.00878906 304.3 1 temp/skin_11_30_UB.mzML2053 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005435779 1098 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94633 120369.0 168.67 4.47721 6 0.00131226 293.098 1 temp/bld_plt2_04_1440_1.mzML1098 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679266 1313 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946329 132175.0 205.384 0.833911 3 0.000213623 256.17 1 temp/bld_plt1_10_60_1.mzML1313 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00005883630 141 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946297 500608.0 20.9727 1.71512 5 0.000289917 169.036 1 temp/bld_plt1_trep_09_120_T2.mzML141 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00006366909 899 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94628 101170.0 138.714 11.5323 5 0.00335693 291.087 1 temp/skin_05_720_UB.mzML899 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010139352 1802 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946273 302017.0 284.445 1.69048 3 0.000701904 415.212 1 temp/bld_plt2_08_480_1.mzML1802 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006679186 158 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94627 1221030.0 23.8033 2.66431 4 0.000442505 166.086 1 temp/bld_plt1_11_90_1.mzML158 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037363 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679186 CCMSLIB00010139346 1822 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946261 370334.0 281.87 2.13147 5 0.00088501 415.21 1 temp/skin_04_240_OF.mzML1822 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013654421 1334 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.946258 1254510.0 202.901 3.12537 10 0.00088501 283.169 1 temp/skin_11_90_OF.mzML1334 1 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946257 695312.0 21.7802 0.726295 5 0.000183105 252.109 1 temp/skin_11_600_FH.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010152594 2007 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94625 291184.0 316.06 1.96775 3 0.000549316 279.159 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML2007 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005435779 977 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94623 104296.0 150.765 4.47721 7 0.00131226 293.098 1 temp/bld_plt2_07_480_1.mzML977 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000207571 1511 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94623 90722.5 237.918 1.82656 2 0.000350952 192.138 1 temp/bld_plt2_10_720_1.mzML1511 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00006679469 535 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946224 85802.1 81.9311 1.44058 2 0.000259399 180.066 1 temp/bld_plt1_05_60_1.mzML535 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010150578 153 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946207 114330.0 22.5474 0.0699499 3 1.52588e-05 218.139 1 temp/bld_plt2_trep_10_120_T3.mzML153 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010150578 155 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94617 126129.0 23.3558 1.04925 5 0.000228882 218.139 1 temp/bld_plt2_07_90_1.mzML155 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010139352 1830 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94617 1241140.0 282.772 0.587991 4 0.000244141 415.211 1 temp/skin_05_60_OF.mzML1830 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139352 1846 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946139 2734910.0 282.122 0.587991 4 0.000244141 415.211 1 temp/skin_04_480_FH.mzML1846 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00000205165 336 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946099 113553.0 52.7163 1.56236 6 0.000320435 205.097 1 temp/skin_01_30_OF.mzML336 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00006679469 611 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946089 101092.0 94.3728 1.10162 2 0.000198364 180.066 1 temp/bld_plt1_05_600_1.mzML611 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00000221719 235 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946087 53088.2 35.8037 0.977645 3 0.000152588 156.077 1 temp/bld_plt1_07_1440_1.mzML235 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00003134732 2342 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946083 98196.0 362.913 2.2358 7 0.000671387 300.29 1 temp/skin_10_60_FH.mzML2342 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 1.0 544310 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) 3.0 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 CCMSLIB00006679518 277 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946065 94014.6 42.6864 1.78555 5 0.000366211 205.097 1 temp/bld_plt1_trep_07_120_T2.mzML277 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946064 244407.0 16.1279 0.919443 3 0.000335693 365.105 1 temp/skin_07_0_UB.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013654421 1306 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.946051 1155190.0 202.57 3.01759 10 0.000854492 283.169 1 temp/skin_10_60_OF.mzML1306 1 CCMSLIB00005738623 2102 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946031 754903.0 319.894 0.218582 11 6.10352e-05 279.232 1 temp/skin_11_720_UB.mzML2102 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435514 1492 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946023 900706.0 231.982 1.63375 21 0.000732422 448.305 1 temp/derm_000092432.mzML1492 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00006679469 635 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946023 125709.0 99.2451 2.03376 2 0.000366211 180.066 1 temp/bld_plt1_01_0_1.mzML635 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00000209699 846 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.946007 107294.0 133.311 2.14108 2 0.00050354 235.18 1 temp/skin_02_720_OF.mzML846 1 Massbank:EA257209 Lidocaine|2-(diethylamino)-N-(2,6-dimethylphenyl)acetamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 235.18 0.0 1.0 137-58-6 CCN(CC)CC(=O)NC1=C(C)C=CC=C1C 1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) 3.0 Positive MASSBANK 235.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H22N2O NNJVILVZKWQKPM-UHFFFAOYSA-N NNJVILVZKWQKPM Benzenoids Benzene and substituted derivatives Xylenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000209699 CCMSLIB00003135625 797 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945994 94772.0 123.551 0.209681 7 6.10352e-05 291.086 1 temp/skin_05_240_UB.mzML797 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010150578 152 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945988 142900.0 22.3501 0.909349 3 0.000198364 218.139 1 temp/bld_plt2_08_0_1.mzML152 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00000205165 397 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945984 92754.7 62.7991 1.48796 7 0.000305176 205.097 1 temp/skin_08_60_UB.mzML397 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00003137232 105 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945972 172614.0 15.6437 7.12323 6 0.001297 182.081 1 temp/derm_000092428.mzML105 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00005435780 189 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945961 140323.0 29.2431 2.71199 10 0.000854492 315.08 1 temp/bld_plt1_01_120_1.mzML189 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010125664 2539 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945929 40440.6 389.368 2.76122 9 0.000732422 265.252 1 temp/skin_03_240_UB.mzML2539 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00005738623 2072 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945929 651833.0 319.48 0.109291 10 3.05176e-05 279.232 1 temp/skin_05_0_UB.mzML2072 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1312 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.945922 1574980.0 202.939 2.2632 10 0.000640869 283.169 1 temp/skin_05_60_FH.mzML1312 1 CCMSLIB00005435780 124 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945906 3062890.0 18.256 3.38999 11 0.00106812 315.08 1 temp/bld_plt1_05_480_1.mzML124 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135625 674 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945888 137936.0 106.199 0.209681 6 6.10352e-05 291.086 1 temp/skin_04_30_OF.mzML674 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013655151 136 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.945882 126974.0 20.1119 2.3366 8 0.000549316 235.093 1 temp/bld_plt1_08_240_1.mzML136 1 CCMSLIB00013654421 1316 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.945878 482384.0 203.142 3.01759 10 0.000854492 283.169 1 temp/skin_04_60_UB.mzML1316 1 CCMSLIB00006679266 1321 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945877 147200.0 205.345 1.1913 3 0.000305176 256.17 1 temp/skin_08_360_UB.mzML1321 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00013654421 1307 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.945868 1278620.0 202.252 3.12537 10 0.00088501 283.169 1 temp/skin_10_600_UB.mzML1307 1 CCMSLIB00005435779 495 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94586 217389.0 75.7317 4.16484 7 0.0012207 293.098 1 temp/bld_plt2_trep_09_120_T3.mzML495 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005883630 140 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945858 341993.0 21.1579 1.44431 5 0.000244141 169.036 1 temp/bld_plt2_08_1440_1.mzML140 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00003138424 1950 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945854 90660.2 312.126 30.7893 3 0.0093689 304.3 1 temp/bld_plt2_07_240_1.mzML1950 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013654421 1305 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.945837 1132320.0 202.752 2.80205 9 0.000793457 283.169 1 temp/skin_10_1440_OF.mzML1305 1 CCMSLIB00010139346 1815 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945789 249714.0 282.13 0.514492 6 0.000213623 415.211 1 temp/skin_09_360_UB.mzML1815 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013654421 1312 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.945774 1486650.0 202.942 2.90982 10 0.000823975 283.169 1 temp/skin_03_720_FH.mzML1312 1 CCMSLIB00010129864 2006 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94576 2390800.0 313.516 0.296057 9 0.00012207 412.321 1 temp/skin_02_480_FH.mzML2006 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003135796 896 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945738 723327.0 138.85 1.23857 5 0.000335693 271.032 1 temp/derm_000092419.mzML896 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1640 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945727 118078.0 257.741 3.64424 7 0.00106812 293.098 1 temp/bld_plt1_09_1440_1.mzML1640 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006115149 559 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945722 91257.4 87.5296 0.314521 7 9.15527e-05 291.086 1 temp/skin_09_240_OF.mzML559 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00003135498 905 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945722 159815.0 138.464 0.937087 6 0.000274658 293.098 1 temp/bld_plt2_08_0_1.mzML905 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00005883630 141 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945681 293374.0 20.9994 1.53458 5 0.000259399 169.036 1 temp/bld_plt2_09_90_1.mzML141 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00013654421 1336 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.945673 1864780.0 202.652 3.12537 10 0.00088501 283.169 1 temp/skin_03_120_FH.mzML1336 1 CCMSLIB00006356283 1642 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945654 95998.4 262.067 83.5165 2 0.0147858 177.055 1 temp/bld_plt1_10_0_1.mzML1642 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006356283 1684 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945639 80383.1 263.217 83.6027 2 0.014801 177.055 1 temp/bld_plt2_11_360_1.mzML1684 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00013654421 1326 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.945637 519658.0 203.12 4.20308 9 0.00119019 283.169 1 temp/skin_03_60_FH.mzML1326 1 CCMSLIB00000222459 423 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945618 82151.4 65.3986 3.57108 7 0.000732422 205.097 1 temp/skin_10_240_FH.mzML423 1 Massbank:PB006082 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000222459 CCMSLIB00005435779 1285 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945616 119368.0 197.729 4.78957 8 0.00140381 293.098 1 temp/bld_plt2_08_60_1.mzML1285 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1492 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945602 143940.0 233.644 3.33187 8 0.000976562 293.098 1 temp/bld_plt1_04_600_1.mzML1492 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010113123 2511 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945596 215890.0 388.497 1.25761 5 0.000366211 291.195 1 temp/skin_10_0_OF.mzML2511 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00000579756 1537 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945582 119284.0 237.701 1.27065 4 0.000244141 192.138 1 temp/bld_plt2_trep_10_120_T3.mzML1537 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00005738623 2085 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945554 630431.0 318.869 0.109291 11 3.05176e-05 279.232 1 temp/skin_04_480_FH.mzML2085 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679971 896 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945525 148743.0 139.58 1.15324 8 0.000335693 291.086 1 temp/skin_04_240_FH.mzML896 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003134632 2451 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945502 157007.0 382.184 2.35381 6 0.000732422 311.165 1 temp/skin_10_600_FH.mzML2451 1 Spectral Match to Avobenzone from NIST14 ESI IT-FT/ion trap with FTMS Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt M+H 311.164 0.0 1.0 70356091 3.0 Positive GNPS-NIST14-MATCHES 311.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134632 CCMSLIB00003134732 2332 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945501 140783.0 364.175 2.64231 7 0.000793457 300.29 1 temp/skin_01_360_UB.mzML2332 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 1.0 544310 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) 3.0 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 CCMSLIB00013654421 1322 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.945492 916016.0 203.023 3.44868 9 0.000976562 283.169 1 temp/skin_07_120_UB.mzML1322 1 CCMSLIB00006366867 910 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945485 91116.0 138.651 13.2097 7 0.00384521 291.086 1 temp/skin_03_1440_FH.mzML910 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366867 CCMSLIB00006680056 1494 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945471 159662.0 232.772 0.523552 16 0.000244141 466.316 1 temp/bld_plt1_10_600_1.mzML1494 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680056 CCMSLIB00005435779 1355 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945382 157613.0 211.681 4.37309 6 0.00128174 293.098 1 temp/bld_plt1_08_240_1.mzML1355 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136069 164 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945341 58992.1 24.587 1.31358 9 0.000274658 209.092 1 temp/bld_plt1_07_600_1.mzML164 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00010150578 152 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945338 154135.0 22.7215 0.699499 4 0.000152588 218.139 1 temp/bld_plt1_02_0_1.mzML152 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006679518 287 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945328 87342.2 43.6171 2.30634 5 0.000473022 205.097 1 temp/bld_plt2_08_0_1.mzML287 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006366826 905 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945325 122952.0 140.377 12.1613 6 0.00354004 291.086 1 temp/skin_03_30_UB.mzML905 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00013654421 1291 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.945322 603965.0 202.806 2.80205 9 0.000793457 283.169 1 temp/skin_09_1440_UB.mzML1291 1 CCMSLIB00005738623 2117 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945313 273363.0 321.393 0.437164 11 0.00012207 279.232 1 temp/skin_11_60_OF.mzML2117 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010111124 637 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945311 152515.0 101.978 0.943564 6 0.000274658 291.086 1 temp/skin_04_60_OF.mzML637 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00005435779 1370 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945307 120221.0 211.944 4.26896 6 0.00125122 293.098 1 temp/bld_plt2_02_120_1.mzML1370 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139352 1925 ccms_peak/raw_data/condition_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945306 850080.0 282.238 0.440994 3 0.000183105 415.211 1 temp/condition_03.mzML1925 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135844 126 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945301 291974.0 18.4187 3.64249 5 0.000976562 268.104 1 temp/skin_07_720_UB.mzML126 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.103 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135844 CCMSLIB00006366909 543 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945287 131580.0 85.0113 13.4194 5 0.00390625 291.086 1 temp/skin_02_480_OF.mzML543 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010145118 1720 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945283 81019.6 273.055 0.312362 5 9.15527e-05 293.098 1 temp/bld_plt1_11_600_1.mzML1720 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006679971 893 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945268 76956.4 138.047 0.629043 7 0.000183105 291.086 1 temp/skin_05_1440_UB.mzML893 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006679654 105 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945245 126860.0 16.2085 4.1415 4 0.000671387 162.113 1 temp/bld_plt2_blk_03.mzML105 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00006366826 620 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945218 195579.0 97.4829 12.4758 6 0.00363159 291.086 1 temp/skin_04_720_OF.mzML620 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00010111124 785 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945193 161757.0 121.773 0.419362 6 0.00012207 291.086 1 temp/skin_09_480_UB.mzML785 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00000567923 2510 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94518 257086.0 392.681 2.06165 12 0.000579834 281.248 1 temp/bld_plt2_05_90_1.mzML2510 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003138424 2036 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945167 145223.0 317.164 30.0872 3 0.00915527 304.3 1 temp/skin_04_1440_OF.mzML2036 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005435779 1265 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945161 160002.0 196.395 4.26896 7 0.00125122 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML1265 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135625 571 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945153 149464.0 89.5636 1.88713 7 0.000549316 291.087 1 temp/skin_08_30_OF.mzML571 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006679971 678 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945136 180102.0 106.229 0.419362 7 0.00012207 291.086 1 temp/skin_05_30_UB.mzML678 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010150578 153 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945117 166869.0 22.595 0.699499 4 0.000152588 218.139 1 temp/bld_plt1_11_600_1.mzML153 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00005436240 106 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945107 667688.0 15.649 2.42399 2 0.00088501 365.106 1 temp/skin_01_480_UB.mzML106 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010145054 156 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945099 67471.4 23.0197 0.627962 5 0.000106812 170.093 1 temp/bld_plt2_02_120_1.mzML156 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00010129864 2021 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945082 594433.0 312.737 1.48028 7 0.000610352 412.322 1 temp/skin_01_240_OF.mzML2021 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00013654421 1315 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.945071 1409230.0 202.659 3.01759 9 0.000854492 283.169 1 temp/skin_03_240_FH.mzML1315 1 CCMSLIB00005738623 2100 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945048 759686.0 319.227 0.109291 11 3.05176e-05 279.232 1 temp/skin_11_1440_OF.mzML2100 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000207571 1528 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.945045 77692.1 236.817 1.5089 3 0.000289917 192.138 1 temp/bld_plt2_03_240_1.mzML1528 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00005883630 142 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944967 303584.0 21.2487 1.62485 5 0.000274658 169.036 1 temp/bld_plt2_04_360_1.mzML142 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010113123 2490 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944956 230972.0 386.736 1.04801 5 0.000305176 291.195 1 temp/skin_10_1440_UB.mzML2490 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00013654421 1297 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.944954 887275.0 203.055 3.23314 9 0.000915527 283.169 1 temp/skin_02_90_FH.mzML1297 1 CCMSLIB00006115153 575 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94494 113186.0 89.2034 0.314521 7 9.15527e-05 291.086 1 temp/skin_09_480_FH.mzML575 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00006113818 1569 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944934 158802.0 243.53 0.208241 9 6.10352e-05 293.098 1 temp/bld_plt1_11_0_1.mzML1569 1 Ethylenediaminetetraacetic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 293.098 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 293.098 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006113818 CCMSLIB00003139085 129 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944932 42986.6 19.175 3.13523 6 0.00112915 360.15 1 temp/skin_02_0_UB.mzML129 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00000221719 97 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944928 3185250.0 14.4751 0.391058 3 6.10352e-05 156.077 1 temp/skin_10_90_UB.mzML97 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00003134529 793 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944918 146296.0 120.683 0.728845 7 0.000213623 293.098 1 temp/bld_plt2_08_1440_1.mzML793 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003137665 132 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944908 103389.0 19.5421 0.59315 8 0.000213623 360.15 1 temp/skin_03_600_FH.mzML132 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00006120285 200 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944842 59677.1 30.2322 0.684352 2 0.000106812 156.077 1 temp/bld_plt2_10_90_1.mzML200 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00000221719 193 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944758 71856.1 29.2614 0.293293 4 4.57764e-05 156.077 1 temp/bld_plt2_trep_09_120_T3.mzML193 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00006679518 288 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944743 92430.6 43.7508 1.26476 6 0.000259399 205.097 1 temp/bld_plt1_05_60_1.mzML288 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137498 102 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944741 337077.0 15.1433 1.13274 8 0.000198364 175.119 1 temp/derm_000092383.mzML102 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00010114338 2522 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944711 26880.8 388.729 1.38061 8 0.000366211 265.253 1 temp/skin_04_480_UB.mzML2522 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010139352 1801 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944708 254250.0 284.966 1.10248 4 0.000457764 415.212 1 temp/bld_plt1_10_360_1.mzML1801 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006679518 285 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944696 76269.1 43.1974 2.15754 6 0.000442505 205.097 1 temp/bld_plt2_09_90_1.mzML285 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010139352 1820 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94467 218785.0 284.861 0.734989 3 0.000305176 415.212 1 temp/bld_plt1_02_90_1.mzML1820 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010150578 150 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944648 165327.0 22.6182 0.769449 4 0.000167847 218.139 1 temp/bld_plt1_08_600_1.mzML150 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00005435779 1450 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944642 113825.0 227.072 3.33187 6 0.000976562 293.098 1 temp/bld_plt1_08_240_1.mzML1450 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135625 942 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944625 109186.0 142.808 0.733883 6 0.000213623 291.086 1 temp/skin_11_360_OF.mzML942 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435779 1453 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944614 119768.0 226.936 3.22775 7 0.000946045 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML1453 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435513 1496 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944596 337625.0 233.062 1.17799 18 0.000549316 466.317 1 temp/bld_plt2_11_360_1.mzML1496 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00003138556 2283 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944587 129708.0 361.923 2.54068 7 0.000762939 300.29 1 temp/derm_000092420.mzML2283 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00000579756 1524 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944574 80959.9 236.525 1.74715 4 0.000335693 192.138 1 temp/bld_plt1_11_0_1.mzML1524 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00006679518 286 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944572 114323.0 44.0724 1.11597 6 0.000228882 205.097 1 temp/bld_plt1_09_120_1.mzML286 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 291 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944561 92640.2 44.8653 1.41356 7 0.000289917 205.097 1 temp/skin_08_1440_UB.mzML291 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435780 128 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944559 2286490.0 19.1742 2.42142 9 0.000762939 315.08 1 temp/bld_plt1_01_600_1.mzML128 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010139352 1837 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944554 1838920.0 282.323 1.02898 4 0.000427246 415.212 1 temp/skin_11_360_UB.mzML1837 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010124262 2699 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944548 187683.0 409.173 7.96057 10 0.00180054 226.18 1 temp/bld_plt1_blk_01.mzML2699 1 VITAMIN K1 CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1.0 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3.0 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124262 CCMSLIB00006679971 570 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944538 157168.0 90.914 0.838723 7 0.000244141 291.086 1 temp/skin_07_1440_FH.mzML570 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003136870 2192 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94453 99000.8 343.977 2.04698 11 0.000579834 283.264 1 temp/bld_plt1_trep_09_120_T2.mzML2192 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010139352 1811 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944528 265027.0 284.108 1.54348 4 0.000640869 415.212 1 temp/bld_plt2_09_30_1.mzML1811 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003137232 117 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944516 179803.0 17.393 7.54224 6 0.00137329 182.081 1 temp/derm_000092442.mzML117 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00003139989 627 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944499 225263.0 100.006 1.25809 8 0.000366211 291.086 1 temp/skin_02_30_OF.mzML627 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00013655151 116 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.944469 235275.0 17.5793 2.40151 9 0.000564575 235.093 1 temp/bld_plt1_11_90_1.mzML116 1 CCMSLIB00010129864 2023 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94446 267519.0 316.695 1.0362 7 0.000427246 412.321 1 temp/skin_01_600_FH.mzML2023 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00010113123 2456 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944423 258957.0 385.112 1.67682 5 0.000488281 291.195 1 temp/skin_10_360_UB.mzML2456 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00005738623 2053 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944422 348497.0 319.351 0.0 10 0.0 279.232 1 temp/skin_05_480_OF.mzML2053 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94442 438921.0 22.1173 0.302623 4 7.62939e-05 252.109 1 temp/skin_03_240_FH.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010125870 2569 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944411 46084.2 411.655 2.16949 7 0.000579834 267.269 1 temp/bld_plt2_05_30_1.mzML2569 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010139346 1803 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944391 195615.0 284.82 1.46998 5 0.000610352 415.212 1 temp/bld_plt1_04_600_1.mzML1803 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010150578 157 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944385 162949.0 23.0045 0.699499 4 0.000152588 218.139 1 temp/bld_plt1_07_1440_1.mzML157 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00000221670 115 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944383 115913.0 17.2382 0.519882 5 9.15527e-05 176.103 1 temp/derm_000092426.mzML115 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00006678666 277 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944377 105470.0 42.4601 1.19037 6 0.000244141 205.097 1 temp/skin_05_60_FH.mzML277 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00005435779 1104 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944372 146987.0 169.957 3.74836 8 0.00109863 293.098 1 temp/bld_plt2_01_240_1.mzML1104 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000207571 1519 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944361 77718.2 237.772 2.38247 3 0.000457764 192.138 1 temp/bld_plt2_02_30_1.mzML1519 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00013654421 1333 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.944358 1198260.0 202.828 2.90982 9 0.000823975 283.169 1 temp/skin_05_240_OF.mzML1333 1 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94434 436137.0 16.0094 2.17323 2 0.000793457 365.106 1 temp/skin_03_0_FH.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135625 650 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944334 126563.0 102.778 1.36293 6 0.000396729 291.086 1 temp/skin_08_60_UB.mzML650 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006681786 1478 ccms_peak/raw_data/diphen_calcurve_1000ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944316 118871.0 218.274 1.42956 3 0.000366211 256.17 1 temp/diphen_calcurve_1000ngmL_3.mzML1478 1 DIPHENHYDRAMINE ESI qTof isolated MoNA MoNA:MoNA033179 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006681786 CCMSLIB00010111124 878 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944282 95701.8 139.102 0.733883 6 0.000213623 291.086 1 temp/skin_01_240_UB.mzML878 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00010145053 91 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944271 79603.6 13.7688 1.07651 7 0.000183105 170.093 1 temp/bld_plt1_11_1440_1.mzML91 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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:CCMSLIB00010145053 CCMSLIB00005435779 797 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944256 152906.0 121.501 4.06072 8 0.00119019 293.098 1 temp/bld_plt2_05_360_1.mzML797 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 941 ccms_peak/raw_data/derm_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94424 73573.0 137.448 0.562988 4 0.000152588 271.032 1 temp/derm_blk_04.mzML941 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013655151 219 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.944228 107231.0 33.9427 1.68755 8 0.000396729 235.092 1 temp/bld_plt1_05_240_1.mzML219 1 CCMSLIB00010152594 2180 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944226 50227.9 338.447 0.218639 3 6.10352e-05 279.159 1 temp/derm_000092452.mzML2180 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003138424 2035 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944208 165686.0 312.557 29.8867 3 0.00909424 304.3 1 temp/skin_09_120_UB.mzML2035 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003134732 2356 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944174 92658.1 364.627 1.62604 7 0.000488281 300.289 1 temp/skin_09_90_FH.mzML2356 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 1.0 544310 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) 3.0 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 CCMSLIB00013654421 1335 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.944168 1647030.0 202.628 3.12537 10 0.00088501 283.169 1 temp/skin_11_480_OF.mzML1335 1 CCMSLIB00003135625 592 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944167 141556.0 91.5472 0.10484 6 3.05176e-05 291.086 1 temp/skin_03_1440_OF.mzML592 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005738623 2076 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944161 708396.0 320.466 0.109291 11 3.05176e-05 279.232 1 temp/skin_09_1440_OF.mzML2076 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944158 546428.0 21.901 0.544721 4 0.000137329 252.109 1 temp/skin_07_360_FH.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005435779 790 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944156 143069.0 121.378 4.26896 8 0.00125122 293.098 1 temp/bld_plt2_04_0_1.mzML790 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000221719 135 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944137 143606.0 19.6746 0.293293 3 4.57764e-05 156.077 1 temp/skin_01_1440_UB.mzML135 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00013655151 119 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.944117 296586.0 17.8118 2.3366 8 0.000549316 235.093 1 temp/bld_plt1_trep_10_120_T2.mzML119 1 CCMSLIB00013654421 1332 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.944102 440586.0 202.905 2.58651 9 0.000732422 283.169 1 temp/skin_07_360_UB.mzML1332 1 CCMSLIB00000223091 570 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944102 55775.4 90.2922 2.41132 4 0.000701904 291.086 1 temp/skin_09_60_UB.mzML570 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013654421 1313 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.9441 1300750.0 203.266 2.69428 9 0.000762939 283.169 1 temp/skin_07_240_FH.mzML1313 1 CCMSLIB00005738623 2094 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944083 337842.0 320.629 0.218582 10 6.10352e-05 279.232 1 temp/skin_05_600_UB.mzML2094 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006366909 913 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944061 137596.0 142.217 12.7904 5 0.00372314 291.086 1 temp/skin_09_1440_OF.mzML913 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005435779 1284 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944055 133382.0 200.059 4.47721 6 0.00131226 293.098 1 temp/bld_plt2_08_480_1.mzML1284 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000207579 1530 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944052 80529.7 236.797 1.98539 3 0.00038147 192.138 1 temp/bld_plt2_trep_09_120_T3.mzML1530 1 Massbank:EA021309 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207579 CCMSLIB00010139352 1822 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944046 294060.0 284.344 1.39648 4 0.000579834 415.212 1 temp/bld_plt2_05_360_1.mzML1822 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005738623 2334 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944033 440803.0 373.257 1.53008 11 0.000427246 279.232 1 temp/bld_plt2_10_30_1.mzML2334 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139352 1838 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94402 1932900.0 283.998 0.367495 4 0.000152588 415.211 1 temp/skin_09_30_OF.mzML1838 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006366909 629 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94402 208543.0 97.6529 12.4758 5 0.00363159 291.086 1 temp/skin_04_600_OF.mzML629 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005738623 2035 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.944019 186687.0 318.423 0.109291 10 3.05176e-05 279.232 1 temp/skin_07_60_OF.mzML2035 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655151 118 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.944012 353431.0 17.8387 2.07698 10 0.000488281 235.092 1 temp/bld_plt1_08_600_1.mzML118 1 CCMSLIB00000221217 636 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943981 129390.0 98.1222 2.72584 4 0.000793457 291.086 1 temp/skin_05_30_OF.mzML636 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010139352 1799 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943963 464296.0 281.435 4.04244 4 0.00167847 415.21 1 temp/skin_08_240_OF.mzML1799 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010139352 1792 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943962 355519.0 284.527 1.10248 3 0.000457764 415.212 1 temp/bld_plt1_11_120_1.mzML1792 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00000221670 208 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943961 86911.3 31.3126 0.173294 5 3.05176e-05 176.103 1 temp/skin_07_90_OF.mzML208 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00010149160 2063 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943944 368891.0 320.124 0.101646 11 6.10352e-05 600.468 1 temp/skin_02_0_FH.mzML2063 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00000207571 1514 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943941 56009.2 237.645 1.19124 2 0.000228882 192.138 1 temp/skin_07_60_FH.mzML1514 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00005877199 1225 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943936 161167.0 191.539 1.82425 4 0.000762939 418.223 1 temp/bld_plt1_11_120_1.mzML1225 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00003138556 2361 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943935 156005.0 364.136 1.82929 7 0.000549316 300.29 1 temp/skin_09_0_FH.mzML2361 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00010141355 2098 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943929 469961.0 326.369 0.784604 2 0.000244141 311.164 1 temp/skin_10_0_UB.mzML2098 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00000207571 1509 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943911 64222.1 236.449 1.98539 2 0.00038147 192.138 1 temp/bld_plt1_11_90_1.mzML1509 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00003139023 300 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943885 94096.3 47.0859 1.78555 6 0.000366211 205.097 1 temp/skin_08_30_UB.mzML300 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00013654421 1319 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.943875 1868390.0 202.65 2.47874 10 0.000701904 283.169 1 temp/skin_03_720_UB.mzML1319 1 CCMSLIB00003135796 958 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943864 78171.8 141.18 0.337793 5 9.15527e-05 271.032 1 temp/bld_plt2_blk_05.mzML958 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000221371 97 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943861 1636140.0 14.2519 2.03297 4 0.000305176 150.113 1 temp/skin_05_720_FH.mzML97 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006679971 567 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943861 134007.0 86.2955 0.943564 7 0.000274658 291.086 1 temp/skin_11_720_UB.mzML567 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010150578 153 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943834 159604.0 22.9259 0.2798 4 6.10352e-05 218.139 1 temp/bld_plt1_09_360_1.mzML153 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003138556 2376 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943828 119058.0 363.735 2.74394 7 0.000823975 300.29 1 temp/skin_11_1440_FH.mzML2376 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00010139346 1816 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943802 293970.0 284.085 1.69048 6 0.000701904 415.212 1 temp/bld_plt2_07_90_1.mzML1816 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94379 249346.0 22.4223 0.726295 4 0.000183105 252.109 1 temp/skin_10_240_OF.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006679971 622 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943783 178335.0 97.7674 0.524202 7 0.000152588 291.086 1 temp/skin_08_90_OF.mzML622 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00013654421 1309 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.943745 1169840.0 202.721 3.66422 10 0.0010376 283.169 1 temp/skin_04_240_OF.mzML1309 1 CCMSLIB00013654421 1313 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.943722 679466.0 202.856 2.69428 10 0.000762939 283.169 1 temp/skin_09_120_FH.mzML1313 1 CCMSLIB00000221719 97 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943721 2383830.0 14.6079 0.488822 3 7.62939e-05 156.077 1 temp/skin_11_1440_UB.mzML97 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00005758428 879 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94372 41545.1 137.537 3.25004 4 0.000946045 291.086 1 temp/skin_10_120_OF.mzML879 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00010113123 2476 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943718 480989.0 385.744 1.78162 5 0.000518799 291.196 1 temp/skin_07_720_FH.mzML2476 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00010103106 109 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943703 118791.0 16.293 4.14429 2 0.000762939 184.095 1 temp/bld_plt2_02_360_1.mzML109 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00010113123 2499 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943691 201474.0 386.206 0.943211 5 0.000274658 291.195 1 temp/skin_07_240_UB.mzML2499 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00013654421 1333 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.943673 2277260.0 202.839 2.69428 10 0.000762939 283.169 1 temp/skin_03_720_OF.mzML1333 1 CCMSLIB00010139352 1821 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943666 1365930.0 282.208 0.734989 4 0.000305176 415.212 1 temp/skin_10_30_UB.mzML1821 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005767133 1959 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943665 126380.0 301.375 0.599465 3 0.000137329 229.086 1 temp/skin_05_360_UB.mzML1959 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00010122949 206 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943656 432645.0 30.3193 0.518153 7 0.000106812 206.139 1 temp/skin_05_0_FH.mzML206 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00010139352 1847 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943653 3526980.0 283.982 0.587991 4 0.000244141 415.211 1 temp/skin_01_120_OF.mzML1847 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010152594 2134 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943639 267204.0 338.987 0.983877 2 0.000274658 279.159 1 temp/bld_plt2_08_0_1.mzML2134 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1306 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.9436 1501830.0 202.554 3.12537 10 0.00088501 283.169 1 temp/skin_10_720_OF.mzML1306 1 CCMSLIB00013654421 1299 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.943595 453399.0 203.252 2.58651 8 0.000732422 283.169 1 temp/skin_01_0_OF.mzML1299 1 CCMSLIB00013654421 1332 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.943591 1002140.0 202.955 3.66422 9 0.0010376 283.169 1 temp/skin_05_90_UB.mzML1332 1 CCMSLIB00010139352 1923 ccms_peak/raw_data/condition_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943561 1036140.0 282.115 0.66149 3 0.000274658 415.211 1 temp/condition_04.mzML1923 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003137464 2465 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943556 121482.0 389.025 2.49377 10 0.000671387 269.227 1 temp/bld_plt2_07_720_1.mzML2465 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00006678905 141 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943552 111583.0 21.1574 2.54215 5 0.00038147 150.058 1 temp/skin_01_120_OF.mzML141 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00013654421 1309 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.94353 1227870.0 203.157 2.47874 9 0.000701904 283.169 1 temp/skin_07_600_OF.mzML1309 1 CCMSLIB00000221217 683 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943525 126022.0 108.34 2.621 4 0.000762939 291.086 1 temp/skin_07_30_OF.mzML683 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00004719178 152 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943517 249330.0 22.3562 0.242098 3 6.10352e-05 252.109 1 temp/skin_09_600_UB.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943512 305556.0 22.1354 0.726295 4 0.000183105 252.109 1 temp/skin_04_30_FH.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2060 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943509 237039.0 318.185 0.546456 9 0.000152588 279.232 1 temp/skin_09_120_FH.mzML2060 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435779 1089 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943494 168030.0 167.998 4.89369 6 0.00143433 293.098 1 temp/bld_plt2_03_120_1.mzML1089 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1309 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.943484 1965790.0 202.428 3.12537 10 0.00088501 283.169 1 temp/skin_04_720_OF.mzML1309 1 CCMSLIB00003135816 152 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943478 157783.0 22.6299 0.569137 2 0.000152588 268.104 1 temp/skin_08_600_UB.mzML152 1 Spectral Match to Adenosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.104 267.097 1.0 58617 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive GNPS-NIST14-MATCHES 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135816 CCMSLIB00006681690 218 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943458 87136.2 33.0246 0.259941 6 4.57764e-05 176.103 1 temp/skin_07_0_FH.mzML218 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00003137706 129 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943454 137075.0 19.2992 0.113827 3 3.05176e-05 268.104 1 temp/skin_02_30_OF.mzML129 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.104 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137706 CCMSLIB00003137464 2481 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94345 128472.0 388.21 2.49377 10 0.000671387 269.227 1 temp/bld_plt2_09_720_1.mzML2481 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00005435780 114 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943435 782530.0 17.0399 5.03656 12 0.00158691 315.081 1 temp/bld_plt1_04_240_1.mzML114 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013654421 1301 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.943425 1524440.0 202.619 3.01759 9 0.000854492 283.169 1 temp/skin_08_240_UB.mzML1301 1 CCMSLIB00005435779 1542 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943425 159652.0 241.483 3.64424 7 0.00106812 293.098 1 temp/bld_plt1_11_90_1.mzML1542 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005738623 2075 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943415 471702.0 320.81 0.437164 11 0.00012207 279.232 1 temp/skin_10_30_FH.mzML2075 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006366909 697 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943401 136563.0 107.426 12.7904 5 0.00372314 291.086 1 temp/skin_11_360_UB.mzML697 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00000221719 99 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943389 4689590.0 14.5665 0.293293 3 4.57764e-05 156.077 1 temp/skin_07_600_FH.mzML99 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00013654421 1342 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.943387 1499080.0 202.766 3.23314 9 0.000915527 283.169 1 temp/skin_11_30_OF.mzML1342 1 CCMSLIB00003138556 2367 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943382 104998.0 363.721 2.54068 7 0.000762939 300.29 1 temp/skin_08_360_FH.mzML2367 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00010139352 1853 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94338 2662940.0 284.842 0.0734989 4 3.05176e-05 415.211 1 temp/skin_08_600_UB.mzML1853 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006678966 103 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943375 152413.0 15.3747 0.472939 5 0.00012207 258.11 1 temp/derm_000092454.mzML103 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00005435779 714 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943367 138624.0 108.711 4.16484 6 0.0012207 293.098 1 temp/bld_plt2_trep_09_120_T1.mzML714 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010150578 149 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943361 115333.0 22.1969 0.4197 4 9.15527e-05 218.139 1 temp/bld_plt1_01_600_1.mzML149 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654421 1338 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.94336 2575390.0 202.798 2.80205 10 0.000793457 283.169 1 temp/skin_03_480_OF.mzML1338 1 CCMSLIB00006115153 878 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94332 120061.0 137.852 0.629043 7 0.000183105 291.086 1 temp/skin_02_1440_FH.mzML878 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00005435779 1107 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943291 126986.0 169.186 3.64424 7 0.00106812 293.098 1 temp/bld_plt2_01_30_1.mzML1107 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006366909 665 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943265 138505.0 102.037 12.6855 5 0.00369263 291.086 1 temp/skin_11_120_FH.mzML665 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003136000 118 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943258 248915.0 17.6961 0.606529 5 0.000106812 176.103 1 temp/derm_000092433.mzML118 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00010139352 1797 ccms_peak/raw_data/diphen_1ugmL_test_LC_retention.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943247 797246.0 284.151 0.734989 3 0.000305176 415.212 1 temp/diphen_1ugmL_test_LC_retention.mzML1797 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135498 1283 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943247 150320.0 199.352 1.14533 6 0.000335693 293.098 1 temp/bld_plt2_07_90_1.mzML1283 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00000222069 777 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943241 127184.0 123.068 3.25004 7 0.000946045 291.086 1 temp/skin_08_30_FH.mzML777 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00005738623 2091 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943225 622051.0 319.906 0.98362 11 0.000274658 279.232 1 temp/skin_03_30_FH.mzML2091 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000221213 685 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943205 139778.0 106.177 3.1452 5 0.000915527 291.086 1 temp/skin_03_30_OF.mzML685 1 ReSpect:PT104550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221213 CCMSLIB00000221719 100 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943205 4283220.0 14.9287 1.07541 3 0.000167847 156.077 1 temp/skin_01_360_UB.mzML100 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00005435779 1092 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943191 130086.0 167.666 4.37309 6 0.00128174 293.098 1 temp/bld_plt2_01_1440_1.mzML1092 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679971 628 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943186 139205.0 98.8707 0.629043 8 0.000183105 291.086 1 temp/skin_08_1440_FH.mzML628 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00004719178 147 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943176 278855.0 21.7857 0.0 4 0.0 252.109 1 temp/skin_10_720_FH.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005435779 1176 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94317 137760.0 182.387 4.89369 7 0.00143433 293.098 1 temp/bld_plt2_10_720_1.mzML1176 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139352 1830 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943159 253952.0 284.442 1.61698 3 0.000671387 415.212 1 temp/bld_plt2_trep_10_120_T2.mzML1830 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003134529 784 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943137 140407.0 119.814 0.416483 7 0.00012207 293.098 1 temp/bld_plt2_10_240_1.mzML784 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00005738623 2058 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943127 357148.0 318.727 0.327873 10 9.15527e-05 279.232 1 temp/skin_08_0_UB.mzML2058 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2042 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943117 549701.0 319.028 0.874329 11 0.000244141 279.232 1 temp/skin_09_1440_UB.mzML2042 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1330 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.943095 1713810.0 202.202 2.90982 9 0.000823975 283.169 1 temp/skin_11_720_UB.mzML1330 1 CCMSLIB00006679518 273 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943077 94014.2 42.3406 1.78555 7 0.000366211 205.097 1 temp/bld_plt1_11_90_1.mzML273 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1295 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.943071 752663.0 203.372 2.58651 9 0.000732422 283.169 1 temp/skin_04_60_OF.mzML1295 1 CCMSLIB00006679469 631 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943068 86548.7 97.823 1.52532 2 0.000274658 180.066 1 temp/bld_plt1_01_600_1.mzML631 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00005738623 2090 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.943067 713618.0 320.149 0.218582 11 6.10352e-05 279.232 1 temp/skin_05_120_OF.mzML2090 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 154 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94305 378490.0 22.5788 0.0605246 4 1.52588e-05 252.109 1 temp/skin_11_720_UB.mzML154 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654623 1090 ccms_peak/raw_data/derm_blk_01.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.943008 38050.9 162.375 2.44936 7 0.000732422 299.027 1 temp/derm_blk_01.mzML1090 1 CCMSLIB00003135796 942 ccms_peak/raw_data/skin_blank_23.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942988 68537.2 138.509 0.675586 4 0.000183105 271.032 1 temp/skin_blank_23.mzML942 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013655151 234 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.942974 110314.0 35.2082 2.40151 8 0.000564575 235.093 1 temp/bld_plt1_03_360_1.mzML234 1 CCMSLIB00013654421 1333 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.942958 1455980.0 202.808 3.66422 9 0.0010376 283.169 1 temp/skin_11_120_OF.mzML1333 1 CCMSLIB00013654421 1286 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.942945 1270710.0 202.776 3.34091 10 0.000946045 283.169 1 temp/skin_10_0_FH.mzML1286 1 CCMSLIB00010113123 2490 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942935 259745.0 387.104 1.67682 5 0.000488281 291.195 1 temp/skin_10_30_UB.mzML2490 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00005435779 1558 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942932 136741.0 243.896 3.64424 6 0.00106812 293.098 1 temp/bld_plt1_07_240_1.mzML1558 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139352 1806 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942908 276616.0 284.569 1.83747 3 0.000762939 415.212 1 temp/bld_plt2_trep_07_120_T2.mzML1806 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005435779 100 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942903 397039.0 14.9312 4.26896 7 0.00125122 293.098 1 temp/bld_plt1_11_0_1.mzML100 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679469 540 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942898 51879.1 82.8271 1.2711 2 0.000228882 180.066 1 temp/bld_plt2_04_360_1.mzML540 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003135625 578 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942869 161574.0 89.176 0.838723 6 0.000244141 291.086 1 temp/skin_10_360_FH.mzML578 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00000207571 1386 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942815 102900.0 214.26 3.09722 2 0.000595093 192.139 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML1386 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00003135625 690 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942803 102967.0 107.777 0.209681 6 6.10352e-05 291.086 1 temp/skin_09_30_OF.mzML690 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00000205815 163 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942803 62941.9 24.4838 2.20495 3 0.000366211 166.086 1 temp/derm_000092432.mzML163 1 Massbank:CE000280 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205815 CCMSLIB00006679657 255 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942798 86676.2 37.5084 0.488822 4 7.62939e-05 156.077 1 temp/skin_07_360_OF.mzML255 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00005738623 2063 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942796 366803.0 318.703 0.765038 10 0.000213623 279.232 1 temp/skin_08_720_FH.mzML2063 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136069 156 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942766 71737.7 23.3 1.67846 8 0.000350952 209.092 1 temp/bld_plt1_10_360_1.mzML156 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00006115153 659 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942759 129180.0 104.434 0.209681 6 6.10352e-05 291.086 1 temp/skin_10_120_OF.mzML659 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00010113123 2484 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942741 199354.0 385.624 2.72483 5 0.000793457 291.196 1 temp/skin_10_120_FH.mzML2484 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00005435779 908 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942727 141291.0 138.704 4.16484 6 0.0012207 293.098 1 temp/bld_plt2_02_1440_1.mzML908 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1284 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942716 170971.0 197.856 4.68545 6 0.00137329 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML1284 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 284 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942701 92794.4 43.2592 2.00874 6 0.000411987 205.097 1 temp/skin_09_480_OF.mzML284 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005738623 2074 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942687 412240.0 319.253 0.437164 11 0.00012207 279.232 1 temp/skin_04_360_UB.mzML2074 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003137094 1333 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942602 142563.0 206.337 0.348212 7 7.62939e-05 219.102 1 temp/bld_plt2_03_1440_1.mzML1333 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 1.0 15935543 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) 3.0 Positive GNPS-NIST14-MATCHES 219.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H16O4 DIVLBIVDYADZPL-UHFFFAOYSA-N DIVLBIVDYADZPL mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137094 CCMSLIB00005738623 2105 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9426 517023.0 320.063 0.109291 10 3.05176e-05 279.232 1 temp/skin_03_720_OF.mzML2105 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006681219 98 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942579 236600.0 14.5453 0.871338 6 0.000152588 175.119 1 temp/derm_000092380.mzML98 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00005435780 127 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942574 2545080.0 19.0194 2.71199 12 0.000854492 315.08 1 temp/bld_plt2_04_1440_1.mzML127 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005435779 1188 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942548 145167.0 183.12 4.78957 7 0.00140381 293.098 1 temp/bld_plt2_03_120_1.mzML1188 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135625 652 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942543 127759.0 105.125 0.209681 6 6.10352e-05 291.086 1 temp/skin_08_90_FH.mzML652 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003135625 682 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942542 115343.0 107.64 0.838723 6 0.000244141 291.086 1 temp/skin_08_30_FH.mzML682 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003135796 898 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942538 103315.0 138.282 0.225195 5 6.10352e-05 271.032 1 temp/bld_plt1_08_30_1.mzML898 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005738623 2348 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942507 498851.0 373.255 0.98362 12 0.000274658 279.232 1 temp/bld_plt2_08_0_1.mzML2348 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003138424 2035 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942506 126067.0 314.946 29.6861 3 0.0090332 304.3 1 temp/skin_10_1440_FH.mzML2035 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006679469 639 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942486 62757.8 99.1299 1.2711 2 0.000228882 180.066 1 temp/bld_plt2_07_240_1.mzML639 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00005738623 2048 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942485 285294.0 318.733 0.546456 10 0.000152588 279.232 1 temp/skin_09_90_UB.mzML2048 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435779 1534 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942485 167691.0 241.473 3.01951 7 0.00088501 293.098 1 temp/bld_plt1_05_1440_1.mzML1534 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1545 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942476 135559.0 242.582 3.9566 6 0.00115967 293.098 1 temp/bld_plt1_09_600_1.mzML1545 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010150578 153 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942456 104542.0 22.7389 0.979299 4 0.000213623 218.139 1 temp/bld_plt2_08_60_1.mzML153 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010139352 1834 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942425 2873710.0 284.267 0.808488 4 0.000335693 415.211 1 temp/skin_01_1440_OF.mzML1834 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003134732 2281 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942413 68757.0 363.722 3.04882 6 0.000915527 300.29 1 temp/derm_000092419.mzML2281 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 1.0 544310 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) 3.0 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 CCMSLIB00013654421 1340 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.942403 1059590.0 202.654 2.04765 9 0.000579834 283.169 1 temp/skin_09_360_FH.mzML1340 1 CCMSLIB00010111124 910 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942391 183965.0 140.05 1.36293 6 0.000396729 291.086 1 temp/skin_03_360_FH.mzML910 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00006366909 912 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942388 88957.1 140.238 13.0 5 0.00378418 291.086 1 temp/skin_03_240_UB.mzML912 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003134632 2462 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942384 133635.0 382.861 3.13842 7 0.000976562 311.165 1 temp/skin_10_240_FH.mzML2462 1 Spectral Match to Avobenzone from NIST14 ESI IT-FT/ion trap with FTMS Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt M+H 311.164 0.0 1.0 70356091 3.0 Positive GNPS-NIST14-MATCHES 311.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134632 CCMSLIB00000205165 294 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942364 68535.0 45.2157 2.38073 7 0.000488281 205.097 1 temp/bld_plt2_09_0_1.mzML294 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00004719178 156 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942328 338558.0 22.7522 0.726295 4 0.000183105 252.109 1 temp/skin_03_360_UB.mzML156 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2099 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942327 337463.0 320.597 0.109291 11 3.05176e-05 279.232 1 temp/skin_09_90_OF_20200811221253.mzML2099 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1293 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.942317 1225370.0 202.754 2.58651 9 0.000732422 283.169 1 temp/skin_07_1440_FH.mzML1293 1 CCMSLIB00003135796 916 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942312 102521.0 139.744 0.562988 4 0.000152588 271.032 1 temp/bld_plt2_04_360_1.mzML916 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679518 277 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94231 61968.9 42.6221 1.19037 5 0.000244141 205.097 1 temp/skin_10_720_OF.mzML277 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135796 919 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942289 95922.2 139.053 0.0 5 0.0 271.032 1 temp/bld_plt2_09_720_1.mzML919 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005738623 2088 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942281 772507.0 319.63 0.109291 10 3.05176e-05 279.232 1 temp/skin_05_480_UB.mzML2088 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679518 283 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942259 79141.3 43.188 1.11597 6 0.000228882 205.097 1 temp/skin_04_30_UB.mzML283 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1341 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.942203 2236160.0 202.496 2.69428 10 0.000762939 283.169 1 temp/skin_11_240_FH.mzML1341 1 CCMSLIB00003135625 872 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942198 136322.0 138.196 1.67745 7 0.000488281 291.086 1 temp/skin_01_720_OF.mzML872 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005738623 2049 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942168 429275.0 319.694 0.874329 11 0.000244141 279.232 1 temp/skin_10_360_UB.mzML2049 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135796 866 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942148 149943.0 138.959 0.675586 4 0.000183105 271.032 1 temp/skin_08_30_UB.mzML866 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134529 1071 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942143 96175.0 165.796 0.832966 6 0.000244141 293.098 1 temp/bld_plt2_07_480_1.mzML1071 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00005435780 196 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942142 149629.0 30.1682 3.00256 9 0.000946045 315.08 1 temp/bld_plt1_trep_07_120_T3.mzML196 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135625 723 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942133 139291.0 112.138 0.838723 6 0.000244141 291.086 1 temp/skin_07_0_UB.mzML723 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00000221719 97 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942128 3307640.0 14.3685 1.46647 3 0.000228882 156.077 1 temp/skin_10_120_UB.mzML97 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00005738623 2051 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942114 379653.0 318.842 0.327873 10 9.15527e-05 279.232 1 temp/skin_07_1440_OF.mzML2051 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 146 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942071 530412.0 21.8135 1.02892 4 0.000259399 252.109 1 temp/skin_05_240_FH.mzML146 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2081 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942068 445634.0 321.141 0.218582 11 6.10352e-05 279.232 1 temp/skin_05_90_FH.mzML2081 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003138424 2030 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942065 84940.0 313.657 30.689 3 0.00933838 304.3 1 temp/bld_plt1_trep_10_120_T3.mzML2030 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013654421 1318 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.942053 1398560.0 202.582 2.80205 9 0.000793457 283.169 1 temp/skin_04_120_OF.mzML1318 1 CCMSLIB00013654421 1309 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.942048 1249450.0 202.798 2.80205 8 0.000793457 283.169 1 temp/skin_07_360_FH.mzML1309 1 CCMSLIB00005435779 102 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942047 429332.0 15.1312 3.54012 7 0.0010376 293.098 1 temp/bld_plt1_07_30_1.mzML102 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010150578 152 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.942006 176102.0 22.8641 0.909349 4 0.000198364 218.139 1 temp/bld_plt2_trep_09_120_T1.mzML152 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003136870 2234 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941994 54466.5 347.82 0.754151 10 0.000213623 283.263 1 temp/skin_02_120_FH.mzML2234 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135796 921 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94199 82501.3 140.059 0.675586 4 0.000183105 271.032 1 temp/bld_plt2_02_120_1.mzML921 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679518 356 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94198 134591.0 54.0622 0.818377 5 0.000167847 205.097 1 temp/skin_07_120_UB.mzML356 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006366826 650 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94195 112121.0 103.052 12.371 6 0.00360107 291.086 1 temp/skin_07_60_OF.mzML650 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00006679971 599 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941949 114072.0 93.8821 0.629043 7 0.000183105 291.086 1 temp/skin_03_0_OF.mzML599 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1668 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941946 108504.0 263.025 3.01951 6 0.00088501 293.098 1 temp/bld_plt1_03_360_1.mzML1668 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006356283 1667 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941935 88703.9 262.446 83.6889 2 0.0148163 177.055 1 temp/bld_plt2_trep_07_120_T2.mzML1667 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941891 290010.0 21.7475 0.968393 4 0.000244141 252.109 1 temp/skin_09_360_FH.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2099 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941884 530435.0 320.358 0.655747 11 0.000183105 279.232 1 temp/skin_05_90_UB.mzML2099 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010152594 2146 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941875 238644.0 339.916 0.765238 3 0.000213623 279.159 1 temp/bld_plt1_11_90_1.mzML2146 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006681219 100 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941867 563884.0 14.8076 0.609937 6 0.000106812 175.119 1 temp/derm_000092432.mzML100 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00005738623 2047 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941856 299972.0 319.084 0.327873 11 9.15527e-05 279.232 1 temp/skin_09_360_UB.mzML2047 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136956 1845 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941799 398662.0 289.314 4.27571 7 0.00250244 585.271 1 temp/bld_plt2_11_360_1.mzML1845 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00006679518 282 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941783 82461.5 43.0951 1.93435 5 0.000396729 205.097 1 temp/bld_plt2_trep_10_120_T2.mzML282 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003137498 101 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941771 236024.0 15.0687 0.348535 7 6.10352e-05 175.119 1 temp/derm_000092454.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00010150578 161 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941771 112838.0 24.3306 0.1399 4 3.05176e-05 218.139 1 temp/bld_plt2_04_90_1.mzML161 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00005738623 2097 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941767 215930.0 321.809 0.327873 11 9.15527e-05 279.232 1 temp/skin_05_720_OF.mzML2097 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139346 1809 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941752 115857.0 285.069 1.02898 5 0.000427246 415.212 1 temp/bld_plt1_09_1440_1.mzML1809 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010145054 213 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94171 53964.8 32.6916 0.717671 5 0.00012207 170.093 1 temp/bld_plt2_03_720_1.mzML213 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00013655151 120 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.941708 133991.0 18.3325 2.46641 8 0.000579834 235.093 1 temp/bld_plt2_blk_03.mzML120 1 CCMSLIB00005464298 142 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941694 172650.0 20.707 0.586587 5 9.15527e-05 156.077 1 temp/skin_04_720_UB.mzML142 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00000207571 1539 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941691 86350.2 237.349 1.35007 3 0.000259399 192.138 1 temp/bld_plt2_trep_10_120_T2.mzML1539 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00006115153 606 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941673 121525.0 94.0118 0.524202 7 0.000152588 291.086 1 temp/skin_07_720_FH.mzML606 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00013654421 1287 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.941651 712856.0 203.294 3.34091 8 0.000946045 283.169 1 temp/skin_08_90_FH.mzML1287 1 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941632 457238.0 21.9888 0.302623 4 7.62939e-05 252.109 1 temp/skin_04_90_FH.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006356283 1677 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941608 96724.5 262.57 83.7751 2 0.0148315 177.055 1 temp/bld_plt2_11_60_1.mzML1677 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00013654421 1279 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.941603 1301790.0 202.511 2.58651 8 0.000732422 283.169 1 temp/skin_08_30_UB.mzML1279 1 CCMSLIB00005435779 89 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94159 174506.0 13.321 4.37309 7 0.00128174 293.098 1 temp/bld_plt1_03_90_1.mzML89 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1587 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.941584 677516.0 243.367 2.15542 9 0.000610352 283.169 1 temp/skin_03_720_UB.mzML1587 1 CCMSLIB00013654421 1326 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.941527 850663.0 203.087 2.47874 9 0.000701904 283.169 1 temp/skin_05_360_OF.mzML1326 1 CCMSLIB00005435779 1090 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941525 115030.0 168.599 4.47721 7 0.00131226 293.098 1 temp/bld_plt2_09_480_1.mzML1090 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010152594 2242 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941506 65364.7 339.751 0.874557 2 0.000244141 279.159 1 temp/bld_plt1_blk_04.mzML2242 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135796 919 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941506 90638.2 139.494 0.337793 4 9.15527e-05 271.032 1 temp/bld_plt2_05_360_1.mzML919 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 996 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941504 99961.1 151.839 4.68545 7 0.00137329 293.098 1 temp/bld_plt2_09_90_1.mzML996 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010150835 267 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941498 201641.0 40.5731 1.10247 5 0.000183105 166.086 1 temp/bld_plt2_02_1440_1.mzML267 1 L-phenylalanine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 166.086 165.079 1.0 N[C@@H](Cc1ccccc1)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""" COLNVLDHVKWLRT-QMMMGPOBSA-N 3.0 Positive MCE-DRUG 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010150835 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94149 381439.0 22.0726 0.726295 4 0.000183105 252.109 1 temp/skin_11_1440_UB.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003137464 2459 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941482 152771.0 389.674 2.60712 10 0.000701904 269.227 1 temp/bld_plt2_03_120_1.mzML2459 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00005738623 2064 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941467 620122.0 319.095 0.874329 11 0.000244141 279.232 1 temp/skin_02_240_OF.mzML2064 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139351 1802 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94146 456269.0 284.558 1.61698 5 0.000671387 415.212 1 temp/bld_plt1_05_60_1.mzML1802 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139351 CCMSLIB00004719178 156 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941458 438113.0 22.4532 0.484197 4 0.00012207 252.109 1 temp/skin_07_120_UB.mzML156 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1306 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.941452 1635760.0 202.09 2.47874 10 0.000701904 283.169 1 temp/skin_05_1440_OF.mzML1306 1 CCMSLIB00010145054 217 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941451 67054.3 33.0688 0.179418 6 3.05176e-05 170.092 1 temp/bld_plt1_01_720_1.mzML217 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00000221371 222 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941406 75305.3 33.092 2.74451 4 0.000411987 150.113 1 temp/skin_10_360_OF.mzML222 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005436240 105 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941387 489297.0 15.555 0.752272 4 0.000274658 365.105 1 temp/skin_02_480_FH.mzML105 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013654421 1602 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.94138 542097.0 244.184 2.69428 9 0.000762939 283.169 1 temp/skin_11_1440_OF.mzML1602 1 CCMSLIB00005736064 2479 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941374 230403.0 392.765 2.27867 12 0.000640869 281.248 1 temp/bld_plt2_01_480_1.mzML2479 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005435779 698 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941374 119604.0 106.102 4.16484 6 0.0012207 293.098 1 temp/bld_plt2_trep_09_120_T3.mzML698 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 705 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941369 142457.0 107.025 4.16484 6 0.0012207 293.098 1 temp/bld_plt2_trep_10_120_T3.mzML705 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005883630 138 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941322 114043.0 20.133 2.61781 6 0.000442505 169.036 1 temp/skin_10_1440_FH.mzML138 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00006367074 653 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941314 107396.0 102.522 13.5242 6 0.00393677 291.086 1 temp/skin_08_720_FH.mzML653 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367074 CCMSLIB00003135625 935 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941294 121813.0 141.517 0.419362 7 0.00012207 291.086 1 temp/skin_11_120_UB.mzML935 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006119730 130 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941292 179871.0 18.86 0.45531 2 0.00012207 268.104 1 temp/skin_05_600_OF.mzML130 1 Adenosine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 268.104 0.0 1.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006119730 CCMSLIB00003134732 2358 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941277 75393.2 363.478 2.74394 7 0.000823975 300.29 1 temp/skin_07_0_UB.mzML2358 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 1.0 544310 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) 3.0 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 CCMSLIB00004719177 150 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941274 261621.0 22.2116 0.907869 2 0.000228882 252.109 1 temp/skin_04_480_UB.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1308 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.941273 666759.0 202.853 1.93988 9 0.000549316 283.169 1 temp/skin_02_240_OF.mzML1308 1 CCMSLIB00005738623 2059 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941266 558023.0 319.545 0.109291 11 3.05176e-05 279.232 1 temp/skin_05_240_FH.mzML2059 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135796 911 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941238 115681.0 139.389 0.788184 6 0.000213623 271.032 1 temp/bld_plt2_04_720_1.mzML911 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005767133 1947 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941206 99966.9 301.083 0.266429 3 6.10352e-05 229.086 1 temp/skin_10_240_UB.mzML1947 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00006366826 797 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941176 128516.0 122.022 13.1049 6 0.0038147 291.086 1 temp/skin_05_120_OF.mzML797 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00003134732 2333 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941172 112065.0 364.305 1.82929 7 0.000549316 300.29 1 temp/skin_02_90_FH.mzML2333 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 1.0 544310 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) 3.0 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 CCMSLIB00006366826 769 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941167 156603.0 122.494 13.3146 6 0.00387573 291.086 1 temp/skin_02_480_FH.mzML769 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00003136000 123 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941135 36482.8 18.5396 0.519882 5 9.15527e-05 176.103 1 temp/derm_000092452.mzML123 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00010145118 691 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941127 159443.0 105.379 0.832966 5 0.000244141 293.098 1 temp/bld_plt2_08_1440_1.mzML691 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013655151 121 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.94111 282920.0 17.8376 1.75245 9 0.000411987 235.092 1 temp/bld_plt2_trep_07_120_T2.mzML121 1 CCMSLIB00013654421 1316 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.941101 729337.0 202.415 3.01759 8 0.000854492 283.169 1 temp/skin_09_480_UB.mzML1316 1 CCMSLIB00010114338 2654 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941097 36579.6 412.838 2.64617 8 0.000701904 265.252 1 temp/skin_02_360_UB.mzML2654 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006679469 643 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941089 94855.6 98.0633 1.35584 2 0.000244141 180.066 1 temp/bld_plt2_02_120_1.mzML643 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00005883618 160 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941076 56975.9 24.162 0.656788 9 0.000137329 209.092 1 temp/bld_plt1_04_600_1.mzML160 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00010139351 1786 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94104 253497.0 284.079 1.61698 5 0.000671387 415.212 1 temp/bld_plt1_09_60_1.mzML1786 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139351 CCMSLIB00000221719 96 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941017 5307690.0 14.2859 0.488822 3 7.62939e-05 156.077 1 temp/skin_11_480_FH.mzML96 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00005738623 2091 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941009 481259.0 319.668 0.98362 11 0.000274658 279.232 1 temp/skin_03_240_UB.mzML2091 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003137464 2437 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.941009 105930.0 388.024 2.26706 9 0.000610352 269.227 1 temp/bld_plt1_09_600_1.mzML2437 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00005738623 2061 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940983 415750.0 319.438 0.218582 11 6.10352e-05 279.232 1 temp/skin_09_240_OF.mzML2061 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435779 795 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940979 134685.0 121.716 4.06072 7 0.00119019 293.098 1 temp/bld_plt2_02_30_1.mzML795 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681690 118 ccms_peak/raw_data/derm_000092443.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94097 89217.5 17.7808 0.693176 5 0.00012207 176.103 1 temp/derm_000092443.mzML118 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00006366909 600 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940963 87981.0 91.1794 13.3146 5 0.00387573 291.086 1 temp/skin_03_1440_FH.mzML600 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005435779 1095 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940956 97176.0 169.035 4.16484 6 0.0012207 293.098 1 temp/bld_plt2_02_1440_1.mzML1095 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006356283 1718 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940943 264373.0 261.948 83.6027 2 0.014801 177.055 1 temp/skin_03_60_UB.mzML1718 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003134625 690 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94093 88619.5 104.536 1.0484 7 0.000305176 291.086 1 temp/skin_03_480_OF.mzML690 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00003135625 889 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940909 88049.4 137.871 0.838723 6 0.000244141 291.086 1 temp/skin_04_1440_UB.mzML889 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010133244 147 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940908 111953.0 21.3955 0.778778 8 0.000183105 235.119 1 temp/skin_09_720_OF.mzML147 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010122949 200 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940895 174102.0 29.5597 1.03631 7 0.000213623 206.139 1 temp/skin_05_600_FH.mzML200 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_blank_19.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940876 186859.0 15.896 1.1702 2 0.000427246 365.105 1 temp/skin_blank_19.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003136615 1633 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94087 278275.0 253.917 0.687211 14 0.000244141 355.263 1 temp/bld_plt2_07_720_1.mzML1633 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 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00010150578 159 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940864 138210.0 23.5878 2.0985 4 0.000457764 218.139 1 temp/bld_plt1_trep_10_120_T1.mzML159 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003135796 926 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940833 242513.0 138.312 0.675586 5 0.000183105 271.032 1 temp/derm_000092418.mzML926 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006416634 131 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940829 162705.0 19.593 21.5129 2 0.00576782 268.104 1 temp/skin_11_1440_FH.mzML131 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00006366909 891 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940828 76990.0 137.448 11.6371 5 0.00338745 291.087 1 temp/skin_04_600_OF.mzML891 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00000221217 556 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94082 73582.4 87.2224 2.72584 4 0.000793457 291.086 1 temp/skin_05_480_OF.mzML556 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005738623 2095 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940805 953679.0 319.602 0.655747 10 0.000183105 279.232 1 temp/skin_05_0_FH.mzML2095 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134632 2449 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940805 251071.0 383.045 1.56921 6 0.000488281 311.164 1 temp/skin_10_60_UB.mzML2449 1 Spectral Match to Avobenzone from NIST14 ESI IT-FT/ion trap with FTMS Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt M+H 311.164 0.0 1.0 70356091 3.0 Positive GNPS-NIST14-MATCHES 311.164 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134632 CCMSLIB00010152594 2136 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940803 276047.0 340.166 1.20252 2 0.000335693 279.159 1 temp/bld_plt1_07_600_1.mzML2136 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003140041 128 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940766 64053.7 19.1359 2.15896 7 0.000701904 325.113 1 temp/skin_01_120_OF.mzML128 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00003137206 134 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940755 57823.9 19.6514 1.27104 7 0.000457764 360.15 1 temp/skin_11_120_FH.mzML134 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Piel, Dittmann Data deposited by eriche M+NH4 360.15 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.15 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:CCMSLIB00003137206 CCMSLIB00010150578 151 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940745 149086.0 22.8788 0.769449 4 0.000167847 218.139 1 temp/bld_plt1_04_600_1.mzML151 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010150578 150 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940736 115501.0 22.1084 0.839399 3 0.000183105 218.139 1 temp/bld_plt2_11_60_1.mzML150 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654421 1310 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.940701 986020.0 203.675 2.90982 9 0.000823975 283.169 1 temp/skin_02_60_FH.mzML1310 1 CCMSLIB00005738623 2068 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940701 697116.0 318.721 0.327873 10 9.15527e-05 279.232 1 temp/skin_04_30_FH.mzML2068 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139352 1835 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940675 227940.0 284.128 1.46998 4 0.000610352 415.212 1 temp/bld_plt2_09_720_1.mzML1835 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005435779 1544 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940654 153553.0 241.769 3.436 7 0.00100708 293.098 1 temp/bld_plt1_05_600_1.mzML1544 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1604 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.940634 684907.0 243.978 2.80205 8 0.000793457 283.169 1 temp/skin_11_240_UB.mzML1604 1 CCMSLIB00010139352 1833 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940629 155184.0 284.738 1.83747 2 0.000762939 415.212 1 temp/bld_plt2_11_240_1.mzML1833 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006679657 304 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940621 82228.7 45.6192 0.391058 4 6.10352e-05 156.077 1 temp/skin_02_720_FH.mzML304 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006115149 543 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94062 92846.8 86.7684 1.36293 7 0.000396729 291.086 1 temp/skin_04_60_OF.mzML543 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00010139352 1804 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940608 395606.0 284.2 1.69048 4 0.000701904 415.212 1 temp/bld_plt1_05_600_1.mzML1804 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003134529 1721 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940555 127475.0 271.848 0.104121 6 3.05176e-05 293.098 1 temp/bld_plt1_10_360_1.mzML1721 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00005738623 2077 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940555 415668.0 319.98 0.0 10 0.0 279.232 1 temp/skin_05_120_UB.mzML2077 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135625 581 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940553 109883.0 89.8324 1.67745 6 0.000488281 291.086 1 temp/skin_05_720_UB.mzML581 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435515 1486 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940543 529075.0 231.207 0.638302 19 0.000274658 430.295 1 temp/derm_000092432.mzML1486 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00003134732 2335 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94054 118334.0 364.057 2.33743 6 0.000701904 300.29 1 temp/skin_09_60_OF.mzML2335 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 1.0 544310 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) 3.0 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 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940539 309477.0 21.9709 0.726295 4 0.000183105 252.109 1 temp/skin_07_1440_FH.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005464298 140 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940529 156319.0 20.2071 0.391058 5 6.10352e-05 156.077 1 temp/skin_10_60_OF.mzML140 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00000221213 897 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940518 93134.4 140.267 2.41132 5 0.000701904 291.086 1 temp/skin_10_240_OF.mzML897 1 ReSpect:PT104550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221213 CCMSLIB00006678666 289 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940512 71570.8 44.4017 2.45513 6 0.00050354 205.098 1 temp/bld_plt2_trep_09_120_T2.mzML289 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9405 268204.0 22.2542 0.0605246 3 1.52588e-05 252.109 1 temp/skin_10_720_OF.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003136025 2032 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94049 111807.0 314.472 3.40977 3 0.0010376 304.3 1 temp/skin_10_120_OF.mzML2032 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005435779 973 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940485 137454.0 151.447 4.68545 7 0.00137329 293.098 1 temp/bld_plt2_07_240_1.mzML973 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139352 1832 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940482 418826.0 282.056 0.66149 3 0.000274658 415.211 1 temp/skin_04_240_UB.mzML1832 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003138424 1980 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940472 122082.0 313.28 30.0872 3 0.00915527 304.3 1 temp/bld_plt1_09_1440_1.mzML1980 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003136069 160 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94043 47544.4 24.1083 1.53251 8 0.000320435 209.092 1 temp/bld_plt1_11_90_1.mzML160 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00005435779 996 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940411 130501.0 153.381 4.47721 6 0.00131226 293.098 1 temp/bld_plt2_09_480_1.mzML996 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1300 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.940399 795137.0 202.947 2.15542 9 0.000610352 283.169 1 temp/skin_07_1440_OF.mzML1300 1 CCMSLIB00010113123 2499 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940324 200157.0 388.381 1.15281 5 0.000335693 291.195 1 temp/skin_07_0_OF.mzML2499 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00010150578 154 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940322 110636.0 23.0166 0.48965 3 0.000106812 218.139 1 temp/bld_plt1_trep_09_120_T3.mzML154 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654421 1299 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.940318 1149350.0 202.48 2.04765 8 0.000579834 283.169 1 temp/skin_07_600_FH.mzML1299 1 CCMSLIB00013654421 1315 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.940314 1806030.0 202.262 2.80205 10 0.000793457 283.169 1 temp/skin_10_480_OF.mzML1315 1 CCMSLIB00000567923 2481 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940284 341983.0 392.659 2.06165 12 0.000579834 281.248 1 temp/bld_plt2_03_60_1.mzML2481 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940281 680097.0 21.8825 0.242098 4 6.10352e-05 252.109 1 temp/skin_10_480_OF.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003137232 214 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94028 47865.7 32.6872 6.2852 6 0.00114441 182.081 1 temp/bld_plt1_01_720_1.mzML214 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00005435779 1629 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940279 153520.0 256.162 2.81127 7 0.000823975 293.098 1 temp/bld_plt1_01_360_1.mzML1629 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139346 1806 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940274 330417.0 281.276 2.05797 6 0.000854492 415.21 1 temp/skin_09_90_UB.mzML1806 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435514 1484 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94027 373377.0 232.398 0.272292 19 0.00012207 448.306 1 temp/bld_plt2_01_240_1.mzML1484 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00010145118 89 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940257 190749.0 13.3451 1.45769 5 0.000427246 293.098 1 temp/bld_plt1_01_60_1.mzML89 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010122949 280 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940244 63576.0 42.5802 1.11033 7 0.000228882 206.139 1 temp/skin_04_30_FH.mzML280 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00005435779 1462 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940236 176051.0 229.424 3.436 7 0.00100708 293.098 1 temp/bld_plt1_10_120_1.mzML1462 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005738623 2078 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.94022 451127.0 319.022 0.0 10 0.0 279.232 1 temp/skin_03_0_FH.mzML2078 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464584 1340 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940201 114625.0 206.752 0.336081 15 0.00012207 363.217 1 temp/bld_plt2_08_60_1.mzML1340 1 CORTISOL ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 363.217 362.209 1.0 50-23-7 [H][C@@]12CC[C@@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 1.0 Positive GNPS-MSMLS 363.217 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464584 CCMSLIB00003136025 2000 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940186 97111.4 312.263 4.0115 3 0.0012207 304.3 1 temp/skin_09_30_UB.mzML2000 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005738623 2054 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940154 832158.0 320.038 0.655747 11 0.000183105 279.232 1 temp/skin_01_1440_UB.mzML2054 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003139034 890 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940131 85238.7 138.913 0.290457 7 6.10352e-05 210.135 1 temp/skin_04_0_FH.mzML890 1 Spectral Match to Minoxidil from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 210.135 209.128 1.0 38304915 C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2 3.0 Positive GNPS-NIST14-MATCHES 210.135 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H15N5O ZIMGGGWCDYVHOY-UHFFFAOYSA-N ZIMGGGWCDYVHOY Organic nitrogen compounds Organonitrogen compounds Amines Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139034 CCMSLIB00006679469 666 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940087 77118.1 100.85 1.01688 2 0.000183105 180.066 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML666 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003138424 2042 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940062 283403.0 315.528 29.1846 3 0.00888062 304.3 1 temp/skin_10_60_OF.mzML2042 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005435780 129 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940038 2106660.0 19.1665 3.19628 11 0.00100708 315.08 1 temp/bld_plt1_trep_10_120_T2.mzML129 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005738623 2078 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940035 295745.0 320.406 0.655747 11 0.000183105 279.232 1 temp/skin_10_720_UB.mzML2078 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010129864 2031 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940034 230174.0 315.713 1.11021 7 0.000457764 412.321 1 temp/skin_01_480_FH.mzML2031 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00006679518 282 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940024 102894.0 44.2105 1.26476 6 0.000259399 205.097 1 temp/skin_01_360_OF.mzML282 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005726302 1516 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.940009 67014.8 237.371 1.42948 3 0.000274658 192.138 1 temp/bld_plt1_trep_09_120_T3.mzML1516 1 Massbank:UF417604 DEET|Diethyltoluamide|N,N-Diethyl-3-methylbenzamide ESI Hybrid FT Isolated Massbank Massbank M+H 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC=CC(C)=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726302 CCMSLIB00005435779 1676 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939985 123376.0 262.896 3.12363 6 0.000915527 293.098 1 temp/bld_plt1_04_60_1.mzML1676 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010150578 162 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939983 122911.0 24.2116 0.5596 4 0.00012207 218.139 1 temp/bld_plt1_05_1440_1.mzML162 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654421 1329 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93996 1199350.0 202.748 3.66422 9 0.0010376 283.169 1 temp/skin_03_30_FH.mzML1329 1 CCMSLIB00006367396 898 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939937 37671.0 142.011 13.3146 3 0.00387573 291.086 1 temp/skin_07_0_FH.mzML898 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00000221719 97 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93993 4538340.0 14.2992 0.782116 3 0.00012207 156.077 1 temp/skin_07_60_UB.mzML97 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00013654421 1345 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939923 644886.0 203.875 3.66422 9 0.0010376 283.169 1 temp/skin_11_600_OF.mzML1345 1 CCMSLIB00003135625 691 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939913 190240.0 105.396 0.419362 6 0.00012207 291.086 1 temp/skin_11_90_OF.mzML691 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005738623 2086 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93989 530798.0 319.401 0.437164 10 0.00012207 279.232 1 temp/skin_04_600_OF.mzML2086 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435779 1085 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939861 163800.0 169.273 4.06072 7 0.00119019 293.098 1 temp/bld_plt2_10_30_1.mzML1085 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 935 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939832 67293.2 138.767 1.01338 4 0.000274658 271.032 1 temp/bld_plt2_blk_02.mzML935 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006366909 904 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93983 56930.1 137.779 13.9436 5 0.00405884 291.086 1 temp/skin_11_30_UB.mzML904 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013654421 1328 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939811 2310160.0 202.43 3.01759 9 0.000854492 283.169 1 temp/skin_03_600_UB.mzML1328 1 CCMSLIB00004719178 144 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939789 347808.0 21.3065 1.27102 4 0.000320435 252.109 1 temp/skin_09_1440_UB.mzML144 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00000221719 213 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93978 52151.5 32.9374 0.0977645 3 1.52588e-05 156.077 1 temp/bld_plt1_11_90_1.mzML213 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00010139352 1815 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939764 322524.0 284.909 0.881987 4 0.000366211 415.212 1 temp/bld_plt1_11_1440_1.mzML1815 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006679257 161 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939757 1314610.0 23.4784 1.83746 4 0.000305176 166.086 1 temp/bld_plt1_03_360_1.mzML161 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00005884719 226 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939737 212675.0 33.7384 0.758423 8 0.000137329 181.072 1 temp/skin_08_600_UB.mzML226 1 THEOBROMINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 181.072 0.0 1.0 83-67-0 CN1C=NC2=C1C(=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) 1.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884719 CCMSLIB00006366826 649 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939708 130882.0 103.394 13.7339 6 0.0039978 291.086 1 temp/skin_08_240_OF.mzML649 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00005738623 2061 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939699 363268.0 321.031 0.218582 10 6.10352e-05 279.232 1 temp/skin_04_30_UB.mzML2061 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1312 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939686 1386880.0 202.978 3.44868 9 0.000976562 283.169 1 temp/skin_09_1440_OF.mzML1312 1 CCMSLIB00013654421 1332 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93966 979252.0 204.789 2.80205 8 0.000793457 283.169 1 temp/skin_09_720_FH.mzML1332 1 CCMSLIB00005883630 144 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93965 231278.0 20.9553 1.80539 5 0.000305176 169.036 1 temp/bld_plt2_05_120_1.mzML144 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00013654421 1313 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93965 1471370.0 202.73 2.04765 9 0.000579834 283.169 1 temp/skin_07_720_UB.mzML1313 1 CCMSLIB00010150578 145 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939644 139880.0 21.7471 0.979299 4 0.000213623 218.139 1 temp/bld_plt2_03_720_1.mzML145 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003135625 595 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93964 102724.0 92.4493 0.209681 7 6.10352e-05 291.086 1 temp/skin_09_30_OF.mzML595 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006679518 282 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939633 91190.0 44.024 0.967173 5 0.000198364 205.097 1 temp/skin_07_60_FH.mzML282 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005464429 159 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939613 60433.6 23.5755 1.82441 8 0.00038147 209.092 1 temp/bld_plt2_11_360_1.mzML159 1 KYNURENINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 209.092 208.085 1.0 343-65-7 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 1.0 Positive GNPS-MSMLS 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464429 CCMSLIB00013654421 1313 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939605 1412460.0 202.42 3.01759 9 0.000854492 283.169 1 temp/skin_05_90_FH.mzML1313 1 CCMSLIB00010114338 2224 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93959 59191.1 345.807 1.38061 9 0.000366211 265.253 1 temp/skin_08_480_UB.mzML2224 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006679518 288 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939567 103916.0 44.9725 0.743979 6 0.000152588 205.097 1 temp/skin_01_120_OF.mzML288 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010129864 2056 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939555 360238.0 316.167 0.444085 7 0.000183105 412.321 1 temp/skin_08_720_OF.mzML2056 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00005883630 143 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939525 409441.0 20.8886 1.89566 5 0.000320435 169.036 1 temp/bld_plt2_02_1440_1.mzML143 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010133244 148 ccms_peak/raw_data/skin_09_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939499 121524.0 21.7491 0.0648982 8 1.52588e-05 235.119 1 temp/skin_09_90_OF.mzML148 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013654421 1299 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939496 1798130.0 202.523 3.01759 9 0.000854492 283.169 1 temp/skin_05_240_FH.mzML1299 1 CCMSLIB00003135625 562 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939478 149940.0 86.902 0.314521 6 9.15527e-05 291.086 1 temp/skin_04_360_FH.mzML562 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00000221670 222 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939461 105178.0 33.2253 0.346588 5 6.10352e-05 176.103 1 temp/skin_05_60_UB.mzML222 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00000579756 1485 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93946 101287.0 234.846 1.90598 4 0.000366211 192.138 1 temp/derm_000092433.mzML1485 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00010139352 1850 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939456 1576680.0 281.462 0.587991 4 0.000244141 415.211 1 temp/skin_11_720_UB.mzML1850 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010114338 2600 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939446 92834.1 412.921 1.15051 9 0.000305176 265.253 1 temp/bld_plt1_09_120_1.mzML2600 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013654421 1319 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939443 1078300.0 201.116 2.58651 9 0.000732422 283.169 1 temp/skin_09_0_FH.mzML1319 1 CCMSLIB00010152594 2134 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939435 600540.0 339.95 0.218639 2 6.10352e-05 279.159 1 temp/bld_plt1_08_240_1.mzML2134 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005883618 159 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939404 82892.4 23.4949 1.89739 9 0.000396729 209.092 1 temp/bld_plt2_10_90_1.mzML159 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00013654421 1301 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939403 1730720.0 203.0 3.55645 9 0.00100708 283.169 1 temp/skin_05_60_UB.mzML1301 1 CCMSLIB00013654421 1297 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939399 1371880.0 202.158 3.01759 9 0.000854492 283.169 1 temp/skin_08_1440_UB.mzML1297 1 CCMSLIB00013655151 226 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939398 103808.0 34.2482 2.40151 7 0.000564575 235.093 1 temp/bld_plt1_05_480_1.mzML226 1 CCMSLIB00003060632 1037 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939392 22170.4 154.25 0.562988 2 0.000152588 271.032 1 temp/bld_plt1_blk_02.mzML1037 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00013654421 1329 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939386 1665600.0 202.46 3.01759 9 0.000854492 283.169 1 temp/skin_04_90_UB.mzML1329 1 CCMSLIB00003137232 107 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939382 178837.0 16.0404 7.03942 6 0.00128174 182.081 1 temp/derm_000092433.mzML107 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00005435779 1648 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939365 116516.0 259.628 4.06072 6 0.00119019 293.098 1 temp/bld_plt1_10_120_1.mzML1648 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 999 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939362 85855.9 154.278 4.26896 6 0.00125122 293.098 1 temp/bld_plt2_trep_07_120_T2.mzML999 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767133 1937 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939362 122171.0 300.137 0.0666073 3 1.52588e-05 229.086 1 temp/skin_10_1440_FH.mzML1937 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00005435779 987 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93934 119547.0 151.398 4.47721 6 0.00131226 293.098 1 temp/bld_plt2_04_720_1.mzML987 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010125870 2457 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939333 52633.7 389.714 1.59857 6 0.000427246 267.268 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML2457 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00005738623 2070 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939324 454162.0 319.42 0.218582 11 6.10352e-05 279.232 1 temp/skin_07_720_OF.mzML2070 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136870 2224 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939306 106597.0 344.79 0.107736 11 3.05176e-05 283.263 1 temp/skin_05_60_FH.mzML2224 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003138424 2022 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939284 151447.0 313.953 29.3852 3 0.00894165 304.3 1 temp/skin_09_0_UB.mzML2022 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006366909 608 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939284 87111.6 95.119 12.7904 5 0.00372314 291.086 1 temp/skin_07_0_OF.mzML608 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003135796 898 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939262 77364.2 138.372 0.337793 4 9.15527e-05 271.032 1 temp/bld_plt1_10_120_1.mzML898 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003136870 2663 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939258 69985.1 414.929 0.969623 11 0.000274658 283.263 1 temp/skin_10_480_FH.mzML2663 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135796 895 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939254 176360.0 139.337 0.562988 4 0.000152588 271.032 1 temp/skin_05_60_FH.mzML895 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 695 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939224 150862.0 106.455 3.85248 6 0.00112915 293.098 1 temp/bld_plt2_02_30_1.mzML695 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1300 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93921 1790580.0 202.708 2.47874 9 0.000701904 283.169 1 temp/skin_02_360_OF.mzML1300 1 CCMSLIB00005435779 200 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939209 174014.0 30.3837 4.26896 8 0.00125122 293.098 1 temp/bld_plt2_blk_02.mzML200 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1315 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939205 927185.0 203.213 3.55645 9 0.00100708 283.169 1 temp/skin_04_480_OF.mzML1315 1 CCMSLIB00005435779 601 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939179 168601.0 91.6771 4.26896 7 0.00125122 293.098 1 temp/bld_plt2_09_240_1.mzML601 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006356283 1682 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93917 91099.6 262.176 82.9994 2 0.0146942 177.055 1 temp/bld_plt2_08_1440_1.mzML1682 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00013654421 1338 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939157 2267360.0 202.253 2.58651 9 0.000732422 283.169 1 temp/skin_11_90_FH.mzML1338 1 CCMSLIB00006366909 892 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93915 90951.1 138.767 12.7904 5 0.00372314 291.086 1 temp/skin_04_120_FH.mzML892 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006679518 276 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939144 60142.5 42.3803 1.04157 5 0.000213623 205.097 1 temp/skin_09_60_OF.mzML276 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135625 910 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939143 94914.7 142.15 1.36293 6 0.000396729 291.086 1 temp/skin_07_60_UB.mzML910 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00004719178 154 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939111 609878.0 22.4113 1.33154 4 0.000335693 252.109 1 temp/skin_07_360_UB.mzML154 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005877199 1230 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939108 181550.0 189.998 2.77285 3 0.00115967 418.223 1 temp/bld_plt2_03_120_1.mzML1230 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00005720266 2492 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939104 375409.0 386.937 1.67682 4 0.000488281 291.195 1 temp/skin_10_600_UB.mzML2492 1 Octinoxate LC-ESI Orbitrap Commercial Daniel Petras Ralph Torres M+H 291.195 291.195 1.0 CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720266 CCMSLIB00006681690 250 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939098 108359.0 37.1879 0.86647 5 0.000152588 176.103 1 temp/skin_09_90_OF_20200811221253.mzML250 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00006356283 1677 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939095 61474.5 263.723 82.7408 2 0.0146484 177.055 1 temp/bld_plt1_05_240_1.mzML1677 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010139352 1815 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939065 159755.0 285.04 1.24948 3 0.000518799 415.212 1 temp/bld_plt2_11_60_1.mzML1815 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013654421 1323 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939056 1583750.0 202.587 2.90982 8 0.000823975 283.169 1 temp/skin_11_600_FH.mzML1323 1 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939052 288258.0 22.2173 0.363147 3 9.15527e-05 252.109 1 temp/skin_11_1440_OF.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003135625 626 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939038 163197.0 98.0583 1.15324 6 0.000335693 291.086 1 temp/skin_10_600_UB.mzML626 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005435779 1639 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.939037 128598.0 257.34 3.01951 5 0.00088501 293.098 1 temp/bld_plt1_09_120_1.mzML1639 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136956 1838 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93903 379147.0 289.911 4.17143 6 0.00244141 585.271 1 temp/bld_plt1_11_90_1.mzML1838 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013654421 1306 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.939028 538177.0 202.657 3.23314 8 0.000915527 283.169 1 temp/skin_07_480_UB.mzML1306 1 CCMSLIB00005435779 1082 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938997 128546.0 166.119 4.89369 6 0.00143433 293.098 1 temp/bld_plt2_05_120_1.mzML1082 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005883750 154 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938985 24023.3 23.0789 0.633063 5 0.000152588 241.031 1 temp/bld_plt1_09_360_1.mzML154 1 CYSTINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 241.031 0.0 1.0 56-89-3 N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 1.0 Positive GNPS-LIBRARY 241.031 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12N2O4S2 LEVWYRKDKASIDU-IMJSIDKUSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883750 CCMSLIB00005877199 1239 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938973 167240.0 191.446 2.48097 3 0.0010376 418.223 1 temp/bld_plt2_trep_09_120_T1.mzML1239 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00000221719 97 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93896 7823130.0 14.4883 0.782116 3 0.00012207 156.077 1 temp/skin_10_720_FH.mzML97 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00005435779 1270 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938954 114094.0 197.486 4.78957 7 0.00140381 293.098 1 temp/bld_plt2_10_720_1.mzML1270 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1300 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93894 384104.0 203.117 3.66422 7 0.0010376 283.169 1 temp/skin_07_30_UB.mzML1300 1 CCMSLIB00003140174 1774 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938927 142213.0 277.067 2.98624 7 0.000854492 286.144 1 temp/bld_plt2_03_1440_1.mzML1774 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00005883618 162 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938922 61311.9 24.4836 0.510835 9 0.000106812 209.092 1 temp/bld_plt2_04_90_1.mzML162 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00005738623 2086 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938912 560759.0 319.712 0.218582 11 6.10352e-05 279.232 1 temp/skin_04_0_UB.mzML2086 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000221719 213 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938895 62968.7 32.9558 0.293293 3 4.57764e-05 156.077 1 temp/bld_plt1_09_120_1.mzML213 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00000221213 536 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938887 100502.0 81.8204 2.0968 5 0.000610352 291.086 1 temp/skin_04_600_UB.mzML536 1 ReSpect:PT104550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221213 CCMSLIB00003136099 158 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938876 61503.2 23.8219 1.53251 8 0.000320435 209.092 1 temp/bld_plt2_04_0_1.mzML158 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00005435779 1629 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938869 145248.0 255.762 2.70715 6 0.000793457 293.098 1 temp/bld_plt1_11_1440_1.mzML1629 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000221371 100 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938863 1342420.0 14.8625 2.03297 4 0.000305176 150.113 1 temp/skin_05_1440_OF.mzML100 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00000006568 1316 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938851 109318.0 205.722 1.66782 2 0.000427246 256.17 1 temp/skin_07_480_FH.mzML1316 1 Diphenylhydramine LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 256.17 255.162 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 InChI=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 3.0 Positive GNPS-SELLECKCHEM-FDA-PART1 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:CCMSLIB00000006568 CCMSLIB00003136025 2022 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938836 82986.3 312.687 3.71064 3 0.00112915 304.3 1 temp/derm_000092452.mzML2022 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938813 849911.0 22.0714 0.302623 4 7.62939e-05 252.109 1 temp/skin_03_480_OF.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719178 153 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938812 476719.0 22.2662 0.363147 4 9.15527e-05 252.109 1 temp/skin_03_600_UB.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003139023 290 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93881 75800.7 44.7688 0.595183 6 0.00012207 205.097 1 temp/skin_02_0_OF.mzML290 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00010152594 2132 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938809 287690.0 340.449 1.63979 3 0.000457764 279.16 1 temp/bld_plt2_03_720_1.mzML2132 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1318 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.938787 428475.0 203.735 3.44868 8 0.000976562 283.169 1 temp/skin_08_720_FH.mzML1318 1 CCMSLIB00004719177 157 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938767 142617.0 23.2823 1.21049 2 0.000305176 252.109 1 temp/skin_11_60_OF.mzML157 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010114338 2229 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93876 76341.3 344.515 1.95586 8 0.000518799 265.252 1 temp/skin_07_600_UB.mzML2229 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006678666 283 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938754 84967.4 43.2804 0.892775 6 0.000183105 205.097 1 temp/skin_05_90_FH.mzML283 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00013654421 1596 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.938748 1357530.0 243.33 2.90982 9 0.000823975 283.169 1 temp/skin_03_360_UB.mzML1596 1 CCMSLIB00006366826 706 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938743 114033.0 110.85 12.7904 6 0.00372314 291.086 1 temp/skin_07_600_OF.mzML706 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00006356283 1724 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938741 159522.0 262.791 83.6889 2 0.0148163 177.055 1 temp/skin_09_90_OF_20200811221253.mzML1724 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00013654421 1315 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.938729 338083.0 203.285 3.23314 8 0.000915527 283.169 1 temp/skin_04_30_FH.mzML1315 1 CCMSLIB00010139352 1835 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938714 1238600.0 283.087 0.734989 4 0.000305176 415.212 1 temp/skin_05_90_FH.mzML1835 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00000579756 1562 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938713 101659.0 237.129 1.5089 4 0.000289917 192.138 1 temp/skin_03_1440_FH.mzML1562 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00013654421 1583 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.938699 429410.0 242.232 2.69428 9 0.000762939 283.169 1 temp/skin_09_720_OF.mzML1583 1 CCMSLIB00005435779 1544 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938695 97366.7 241.761 3.33187 5 0.000976562 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML1544 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000579756 1550 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938694 67274.7 237.8 1.42948 4 0.000274658 192.138 1 temp/skin_05_120_UB.mzML1550 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00005435780 127 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938676 1587550.0 19.1657 2.80885 11 0.00088501 315.08 1 temp/bld_plt1_02_0_1.mzML127 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00000223785 2795 ccms_peak/raw_data/diphen_1ulmL_test_LC_newmethod.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93865 171419.0 429.289 0.833911 2 0.000213623 256.17 1 temp/diphen_1ulmL_test_LC_newmethod.mzML2795 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00010140008 102 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938644 639309.0 15.0267 0.782117 5 0.00012207 156.077 1 temp/derm_000092379.mzML102 1 L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 156.077 155.069 1.0 N[C@@H](Cc1cnc[nH]1)C(=O)O """InChI=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""" HNDVDQJCIGZPNO-YFKPBYRVSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010140008 CCMSLIB00010136744 960 ccms_peak/raw_data/skin_blank_22.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938634 67160.7 141.171 0.450391 6 0.00012207 271.032 1 temp/skin_blank_22.mzML960 1 sulfamethizole ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 271.032 270.025 1.0 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 """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)""" VACCAVUAMIDAGB-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136744 CCMSLIB00006680117 1476 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938602 370552.0 232.893 0.588996 18 0.000274658 466.316 1 temp/bld_plt1_10_360_1.mzML1476 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037407 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680117 CCMSLIB00010136744 923 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938595 83287.5 139.927 1.46377 6 0.000396729 271.032 1 temp/bld_plt2_11_240_1.mzML923 1 sulfamethizole ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 271.032 270.025 1.0 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 """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)""" VACCAVUAMIDAGB-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136744 CCMSLIB00006679518 280 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938592 98574.9 43.3314 2.08314 6 0.000427246 205.097 1 temp/bld_plt2_07_90_1.mzML280 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 797 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938565 141843.0 121.616 4.06072 6 0.00119019 293.098 1 temp/bld_plt2_04_120_1.mzML797 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010139352 1827 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938563 236690.0 284.403 1.54348 4 0.000640869 415.212 1 temp/bld_plt2_trep_10_120_T3.mzML1827 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006679518 279 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938541 90656.0 42.658 1.19037 5 0.000244141 205.097 1 temp/bld_plt1_05_480_1.mzML279 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010152594 2149 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938535 174671.0 338.838 0.765238 2 0.000213623 279.159 1 temp/bld_plt2_trep_09_120_T1.mzML2149 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135796 909 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938513 79109.1 139.557 0.337793 4 9.15527e-05 271.032 1 temp/bld_plt1_07_240_1.mzML909 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005738623 2082 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938476 418116.0 318.311 0.218582 11 6.10352e-05 279.232 1 temp/skin_03_600_FH.mzML2082 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938472 624133.0 16.0713 1.7553 2 0.000640869 365.106 1 temp/skin_01_600_UB.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135796 919 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938444 509536.0 138.847 0.337793 5 9.15527e-05 271.032 1 temp/derm_000092420.mzML919 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000221213 901 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938415 111838.0 138.612 1.5726 5 0.000457764 291.087 1 temp/skin_04_480_UB.mzML901 1 ReSpect:PT104550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221213 CCMSLIB00003136870 2171 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938405 122561.0 344.376 1.83151 11 0.000518799 283.264 1 temp/bld_plt1_09_600_1.mzML2171 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135625 603 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938403 79475.2 95.4149 0.10484 6 3.05176e-05 291.086 1 temp/skin_07_30_UB.mzML603 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00004719177 143 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938398 338308.0 21.4031 0.363147 2 9.15527e-05 252.109 1 temp/skin_02_0_UB.mzML143 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003138424 2058 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938382 138012.0 313.084 29.3852 3 0.00894165 304.3 1 temp/skin_11_720_UB.mzML2058 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00004719177 152 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938372 426630.0 22.7895 0.544721 2 0.000137329 252.109 1 temp/skin_01_60_OF.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1305 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.938355 878592.0 202.542 2.69428 8 0.000762939 283.169 1 temp/skin_01_120_FH.mzML1305 1 CCMSLIB00006679971 578 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938343 125148.0 89.7034 0.524202 7 0.000152588 291.086 1 temp/skin_10_1440_UB.mzML578 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006356283 1667 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93834 103595.0 262.124 83.6027 2 0.014801 177.055 1 temp/bld_plt1_11_90_1.mzML1667 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005435779 1071 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938327 151548.0 165.982 4.37309 7 0.00128174 293.098 1 temp/bld_plt2_03_720_1.mzML1071 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010125870 2628 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938326 101197.0 419.178 0.913467 6 0.000244141 267.268 1 temp/bld_plt1_05_60_1.mzML2628 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010150578 155 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938325 186691.0 23.0686 0.5596 3 0.00012207 218.139 1 temp/bld_plt1_01_720_1.mzML155 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006366826 654 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938316 118646.0 104.24 12.7904 6 0.00372314 291.086 1 temp/skin_08_60_OF.mzML654 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00013654421 1301 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.938278 1256930.0 202.658 3.34091 9 0.000946045 283.169 1 temp/skin_10_120_UB.mzML1301 1 CCMSLIB00006679518 276 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938265 102583.0 42.313 1.63675 5 0.000335693 205.097 1 temp/bld_plt1_trep_09_120_T3.mzML276 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1304 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.938256 753818.0 203.278 3.55645 8 0.00100708 283.169 1 temp/skin_02_1440_FH.mzML1304 1 CCMSLIB00005435514 1475 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938243 266924.0 232.738 1.15724 17 0.000518799 448.305 1 temp/bld_plt1_10_360_1.mzML1475 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00003138424 2003 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938226 127840.0 309.602 28.1817 3 0.00857544 304.3 1 temp/skin_09_30_OF.mzML2003 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010145118 1722 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938206 109238.0 271.378 0.312362 5 9.15527e-05 293.098 1 temp/bld_plt1_01_360_1.mzML1722 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00004719177 149 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938181 326132.0 21.9483 1.45259 2 0.000366211 252.109 1 temp/skin_11_240_FH.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003138424 2031 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938173 98352.1 314.374 30.3881 3 0.00924683 304.3 1 temp/skin_08_30_OF.mzML2031 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013654421 1324 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.938171 1897350.0 202.239 3.01759 9 0.000854492 283.169 1 temp/skin_11_1440_FH.mzML1324 1 CCMSLIB00013654421 1323 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.938168 991409.0 202.905 2.90982 8 0.000823975 283.169 1 temp/skin_03_360_FH.mzML1323 1 CCMSLIB00005738623 2096 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938146 772169.0 319.832 0.218582 11 6.10352e-05 279.232 1 temp/skin_03_600_OF.mzML2096 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135625 902 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93812 129617.0 140.161 1.15324 6 0.000335693 291.086 1 temp/skin_05_0_UB.mzML902 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013654421 1297 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93811 1398810.0 202.398 2.47874 9 0.000701904 283.169 1 temp/skin_02_120_FH.mzML1297 1 CCMSLIB00006679930 135 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938099 94892.9 19.7942 0.59315 7 0.000213623 360.15 1 temp/skin_01_720_OF.mzML135 1 MALTOSE ESI Orbitrap isolated MoNA MoNA:MoNA038753 M+NH4 360.15 0.0 1.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H](CO)O[C@H]([C@@H]([C@H]2O)O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1""" 3.0 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 GUBGYTABKSRVRQ-QUYVBRFLSA-N GUBGYTABKSRVRQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679930 CCMSLIB00006356283 1669 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938094 68994.7 263.116 82.9994 2 0.0146942 177.055 1 temp/bld_plt1_01_60_1.mzML1669 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005883630 143 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938093 317613.0 21.3601 2.43728 5 0.000411987 169.036 1 temp/bld_plt2_08_09_1.mzML143 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00004719177 148 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938088 220272.0 21.9024 1.33154 3 0.000335693 252.109 1 temp/skin_08_30_UB.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010139352 1936 ccms_peak/raw_data/skin_blank_26.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938053 144292.0 289.509 1.32298 2 0.000549316 415.212 1 temp/skin_blank_26.mzML1936 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005738623 2320 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938037 377211.0 372.544 0.874329 12 0.000244141 279.232 1 temp/bld_plt1_02_600_1.mzML2320 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134732 2327 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938036 129082.0 362.291 2.84557 8 0.000854492 300.29 1 temp/skin_07_1440_FH.mzML2327 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 1.0 544310 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) 3.0 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 CCMSLIB00010139352 1814 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.938007 199997.0 285.089 1.32298 4 0.000549316 415.212 1 temp/bld_plt1_03_480_1.mzML1814 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010136744 912 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937994 89882.5 139.553 1.35117 6 0.000366211 271.032 1 temp/bld_plt2_09_480_1.mzML912 1 sulfamethizole ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 271.032 270.025 1.0 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 """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)""" VACCAVUAMIDAGB-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136744 CCMSLIB00004719178 147 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937989 433292.0 21.6333 0.726295 4 0.000183105 252.109 1 temp/skin_10_480_FH.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010145054 196 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937953 62027.7 30.2755 0.269126 6 4.57764e-05 170.092 1 temp/bld_plt2_04_720_1.mzML196 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00013654623 1031 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.937927 33413.3 159.082 3.57198 7 0.00106812 299.027 1 temp/bld_plt2_03_30_1.mzML1031 1 CCMSLIB00003138424 2024 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937911 68699.2 314.776 29.7864 3 0.00906372 304.3 1 temp/skin_02_120_FH.mzML2024 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006366826 662 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9379 136125.0 104.498 13.6291 6 0.00396729 291.086 1 temp/skin_10_720_FH.mzML662 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00005435779 1725 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937897 121836.0 272.753 3.54012 7 0.0010376 293.098 1 temp/bld_plt1_01_0_1.mzML1725 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010152594 2289 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937887 154078.0 339.715 0.327959 2 9.15527e-05 279.159 1 temp/diphen_calcurve_500ngmL_2_3.mzML2289 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006120285 207 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937872 72579.9 31.5196 0.293293 2 4.57764e-05 156.077 1 temp/bld_plt2_04_1440_1.mzML207 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00000223091 560 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937831 109879.0 87.2481 3.35488 4 0.000976562 291.086 1 temp/skin_08_720_FH.mzML560 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00010152594 2154 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937827 247426.0 339.854 2.29571 2 0.000640869 279.158 1 temp/bld_plt1_04_60_1.mzML2154 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005877199 1244 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937807 208738.0 190.888 2.18909 4 0.000915527 418.223 1 temp/bld_plt2_trep_09_120_T3.mzML1244 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00000221371 95 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937805 2189130.0 14.1178 2.33792 4 0.000350952 150.113 1 temp/skin_10_1440_FH.mzML95 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937798 449196.0 21.6373 0.847344 4 0.000213623 252.109 1 temp/skin_10_60_OF.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2074 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937782 642968.0 318.888 0.655747 10 0.000183105 279.232 1 temp/skin_08_720_OF.mzML2074 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003137706 133 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937772 165737.0 19.564 0.113827 3 3.05176e-05 268.104 1 temp/skin_02_720_OF.mzML133 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.104 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137706 CCMSLIB00005877199 1235 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93777 184818.0 191.841 2.26206 5 0.000946045 418.223 1 temp/bld_plt1_07_120_1.mzML1235 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00003135608 272 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937735 100818.0 42.2303 13.0938 7 0.00268555 205.097 1 temp/bld_plt1_05_600_1.mzML272 1 Spectral Match to L-Tryptophan from NIST14 ESI QqQ Isolated Data from Wolfender Data deposited by pmallard M+H 205.1 0.0 1.0 73223 3.0 Positive GNPS-NIST14-MATCHES 205.1 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135608 CCMSLIB00013654421 1299 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.937698 511470.0 203.2 2.58651 8 0.000732422 283.169 1 temp/skin_07_120_OF.mzML1299 1 CCMSLIB00010113123 2495 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937693 188989.0 387.56 1.99122 5 0.000579834 291.196 1 temp/skin_10_1440_OF.mzML2495 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00010145054 164 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937639 46691.3 24.8526 0.0897088 5 1.52588e-05 170.092 1 temp/bld_plt2_04_90_1.mzML164 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00013654421 1310 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.937628 1341510.0 202.022 2.69428 8 0.000762939 283.169 1 temp/skin_05_0_UB.mzML1310 1 CCMSLIB00010139352 1810 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937626 164336.0 284.64 1.61698 2 0.000671387 415.212 1 temp/bld_plt2_04_360_1.mzML1810 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013654421 1331 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.937618 1272290.0 202.798 2.2632 9 0.000640869 283.169 1 temp/skin_11_720_FH.mzML1331 1 CCMSLIB00003136870 2178 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937591 78101.1 343.186 1.5083 10 0.000427246 283.263 1 temp/bld_plt2_08_1440_1.mzML2178 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010122949 190 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937576 155696.0 28.4574 0.962284 7 0.000198364 206.139 1 temp/skin_05_60_FH.mzML190 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00004719177 149 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937565 371462.0 21.9172 0.484197 2 0.00012207 252.109 1 temp/skin_08_120_UB.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003138672 133 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937527 244930.0 19.2865 5.24032 6 0.000854492 163.06 1 temp/skin_11_600_FH.mzML133 1 Spectral Match to D-(+)-Mannose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 163.061 0.0 1.0 3458284 3.0 Positive GNPS-NIST14-MATCHES 163.061 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138672 CCMSLIB00005738623 2067 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937524 311168.0 319.708 0.874329 9 0.000244141 279.232 1 temp/skin_09_30_OF.mzML2067 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435780 127 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937522 1627160.0 19.2954 2.71199 11 0.000854492 315.08 1 temp/bld_plt1_09_1440_1.mzML127 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005736064 2482 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93752 172184.0 393.297 2.92972 13 0.000823975 281.248 1 temp/bld_plt2_01_1440_1.mzML2482 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00006679469 512 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937518 61604.0 79.4574 1.44058 2 0.000259399 180.066 1 temp/bld_plt1_10_60_1.mzML512 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00006366826 639 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937504 116807.0 101.241 12.4758 6 0.00363159 291.086 1 temp/skin_08_60_FH.mzML639 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00013654421 1324 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.937502 2093950.0 202.309 2.37097 9 0.000671387 283.169 1 temp/skin_04_600_UB.mzML1324 1 CCMSLIB00010114542 2646 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93749 23041.1 419.387 1.71275 6 0.000457764 267.268 1 temp/derm_000092430.mzML2646 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00010139346 1841 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937482 1366710.0 283.193 1.10248 5 0.000457764 415.211 1 temp/skin_03_30_OF.mzML1841 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00000222069 682 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937481 126482.0 106.789 1.99196 7 0.000579834 291.086 1 temp/skin_09_120_FH.mzML682 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00003137706 127 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937462 176317.0 19.1022 1.70741 4 0.000457764 268.104 1 temp/skin_02_360_FH.mzML127 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.104 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137706 CCMSLIB00003138670 130 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937451 60339.7 19.2757 2.9099 6 0.000946045 325.113 1 temp/skin_07_240_FH.mzML130 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 325.112 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138670 CCMSLIB00010139352 1851 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937447 2354750.0 284.934 0.66149 4 0.000274658 415.211 1 temp/skin_01_360_OF.mzML1851 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00004719178 154 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937441 778196.0 22.4131 1.02892 4 0.000259399 252.109 1 temp/skin_03_360_OF.mzML154 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719177 150 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937418 391098.0 21.9955 0.66577 2 0.000167847 252.109 1 temp/skin_03_120_FH.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00004719178 147 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937393 297248.0 21.6345 1.21049 4 0.000305176 252.109 1 temp/skin_04_600_OF.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010152594 2271 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937392 158716.0 340.602 0.655918 2 0.000183105 279.159 1 temp/bld_plt1_blk_01.mzML2271 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1560 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.937379 432587.0 242.559 1.93988 8 0.000549316 283.169 1 temp/skin_02_90_UB.mzML1560 1 CCMSLIB00003135625 556 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937358 73498.1 86.7434 1.46777 6 0.000427246 291.086 1 temp/skin_08_240_FH.mzML556 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006679971 555 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937348 125513.0 84.3376 0.524202 7 0.000152588 291.086 1 temp/skin_11_240_UB.mzML555 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003135625 885 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937345 97297.1 137.519 1.0484 6 0.000305176 291.086 1 temp/skin_04_720_UB.mzML885 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937342 314008.0 22.4903 0.0 4 0.0 252.109 1 temp/skin_03_60_OF.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006366826 882 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937287 87904.7 138.255 13.2097 6 0.00384521 291.086 1 temp/skin_01_240_OF.mzML882 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00006678666 293 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93727 86860.7 45.7736 0.743979 5 0.000152588 205.097 1 temp/skin_04_0_OF.mzML293 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00013654421 1295 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93727 1098550.0 202.403 2.47874 9 0.000701904 283.169 1 temp/skin_01_1440_UB.mzML1295 1 CCMSLIB00000221217 691 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937261 102261.0 106.727 1.5726 4 0.000457764 291.087 1 temp/skin_09_120_UB.mzML691 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006115153 914 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937246 81191.8 138.971 0.10484 7 3.05176e-05 291.086 1 temp/skin_03_60_OF.mzML914 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00013654421 1290 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.937242 2142770.0 201.867 2.90982 9 0.000823975 283.169 1 temp/skin_08_120_UB.mzML1290 1 CCMSLIB00003134529 1068 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937241 118819.0 166.593 1.45769 5 0.000427246 293.098 1 temp/bld_plt2_07_240_1.mzML1068 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00006113821 1725 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937232 106269.0 272.089 0.312362 7 9.15527e-05 293.098 1 temp/bld_plt1_07_600_1.mzML1725 1 Ethylenediaminetetraacetic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 293.098 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 293.098 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006113821 CCMSLIB00003134732 2382 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93723 78818.8 363.807 2.2358 7 0.000671387 300.29 1 temp/skin_03_90_UB.mzML2382 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 1.0 544310 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) 3.0 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 CCMSLIB00010111615 217 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937225 62747.4 32.74 1.18435 6 0.000244141 206.139 1 temp/derm_000092424.mzML217 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00005738623 2067 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937221 413332.0 319.998 0.0 10 0.0 279.232 1 temp/skin_05_60_FH.mzML2067 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679420 1537 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937191 314399.0 237.217 0.0842627 3 1.52588e-05 181.086 1 temp/skin_07_240_FH.mzML1537 1 PROPYLPARABEN ESI Orbitrap isolated MoNA MoNA:MoNA037480 M+H 181.086 0.0 1.0 CCCOC(=O)C1=CC=C(C=C1)O """InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3""" 3.0 positive MONA 181.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O3 QELSKZZBTMNZEB-UHFFFAOYSA-N QELSKZZBTMNZEB Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679420 CCMSLIB00005435779 881 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937189 185453.0 134.675 4.06072 7 0.00119019 293.098 1 temp/bld_plt2_07_720_1.mzML881 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135625 623 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937188 132188.0 97.3533 0.733883 6 0.000213623 291.086 1 temp/skin_04_30_FH.mzML623 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013654421 1314 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.937177 589660.0 203.135 3.12537 8 0.00088501 283.169 1 temp/skin_10_480_UB.mzML1314 1 CCMSLIB00000221719 96 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937173 4955590.0 14.4073 0.195529 3 3.05176e-05 156.077 1 temp/skin_10_480_OF.mzML96 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00010113123 2505 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93717 95248.4 388.745 1.46722 5 0.000427246 291.195 1 temp/skin_10_120_OF.mzML2505 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00003135796 922 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937121 442563.0 138.758 1.23857 5 0.000335693 271.032 1 temp/derm_000092432.mzML922 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679518 290 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93711 91608.5 44.5559 0.818377 6 0.000167847 205.097 1 temp/skin_03_60_FH.mzML290 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1580 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.937108 715280.0 243.071 3.23314 9 0.000915527 283.169 1 temp/skin_04_60_UB.mzML1580 1 CCMSLIB00005738623 2099 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937101 704935.0 319.437 0.327873 10 9.15527e-05 279.232 1 temp/skin_03_360_OF.mzML2099 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435779 1188 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93709 120124.0 182.753 5.10193 6 0.00149536 293.098 1 temp/bld_plt2_01_1440_1.mzML1188 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004684181 886 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937068 78952.5 137.265 0.943564 7 0.000274658 291.086 1 temp/skin_01_480_OF.mzML886 1 Catechin LC-ESI Orbitrap Commercial Gleixner Carsten Simon M+H 291.086 291.086 1.0 154-23-4 9064 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-LIBRARY 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004684181 CCMSLIB00003138424 2047 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937063 105861.0 314.111 29.4855 3 0.00897217 304.3 1 temp/skin_03_1440_OF.mzML2047 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006366909 557 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937047 99500.9 89.6042 13.0 5 0.00378418 291.086 1 temp/skin_01_240_FH.mzML557 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006356283 1673 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937044 84676.0 262.643 83.3442 2 0.0147552 177.055 1 temp/bld_plt2_02_720_1.mzML1673 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005435780 186 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.937023 138138.0 28.8383 2.22771 11 0.000701904 315.08 1 temp/bld_plt1_11_1440_1.mzML186 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013654421 1289 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.937016 678278.0 203.198 3.23314 8 0.000915527 283.169 1 temp/skin_08_0_OF.mzML1289 1 CCMSLIB00013654849 2536 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.937013 367194.0 391.199 3.86259 5 0.00146484 379.238 1 temp/skin_04_1440_UB.mzML2536 1 CCMSLIB00005435779 1562 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936956 149087.0 242.837 2.91539 6 0.000854492 293.098 1 temp/bld_plt1_01_720_1.mzML1562 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010150578 145 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936954 125009.0 22.4583 0.1399 4 3.05176e-05 218.139 1 temp/bld_plt1_01_0_1.mzML145 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00004719178 155 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936948 184327.0 22.8244 1.02892 4 0.000259399 252.109 1 temp/skin_05_600_OF.mzML155 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719178 145 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936942 322951.0 21.7406 0.847344 3 0.000213623 252.109 1 temp/skin_04_720_OF.mzML145 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010113123 2506 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93694 296530.0 387.044 1.67682 5 0.000488281 291.195 1 temp/skin_08_720_OF.mzML2506 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00010152594 2152 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93694 275025.0 340.201 0.983877 2 0.000274658 279.159 1 temp/bld_plt1_11_1440_1.mzML2152 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010139346 1834 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93691 1220880.0 281.298 0.734989 5 0.000305176 415.212 1 temp/skin_09_360_OF.mzML1834 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003138556 2408 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9369 75126.3 365.615 3.04882 7 0.000915527 300.29 1 temp/skin_11_240_FH.mzML2408 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00003138424 2020 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936898 196418.0 312.964 30.1875 3 0.00918579 304.3 1 temp/skin_09_480_OF.mzML2020 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013654421 1565 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936896 880601.0 242.424 3.55645 8 0.00100708 283.169 1 temp/skin_02_1440_OF.mzML1565 1 CCMSLIB00004719177 157 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936875 138370.0 23.1693 0.544721 2 0.000137329 252.109 1 temp/skin_10_0_OF.mzML157 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1305 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936849 864057.0 202.98 2.80205 8 0.000793457 283.169 1 temp/skin_10_1440_FH.mzML1305 1 CCMSLIB00013654421 1308 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936801 1446830.0 202.553 3.66422 9 0.0010376 283.169 1 temp/skin_07_600_UB.mzML1308 1 CCMSLIB00004719177 152 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936798 399985.0 22.0957 1.08944 2 0.000274658 252.109 1 temp/skin_03_120_UB.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003135796 908 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936777 139128.0 138.684 0.675586 5 0.000183105 271.032 1 temp/bld_plt2_trep_10_120_T1.mzML908 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010139346 1847 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936772 3836170.0 284.372 0.220497 5 9.15527e-05 415.211 1 temp/skin_04_360_FH.mzML1847 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013654421 1601 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936771 572907.0 244.038 3.55645 8 0.00100708 283.169 1 temp/skin_11_0_UB.mzML1601 1 CCMSLIB00013654421 1319 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936771 1509130.0 202.95 3.44868 9 0.000976562 283.169 1 temp/skin_05_360_UB.mzML1319 1 CCMSLIB00013654421 1591 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93677 932606.0 242.796 2.15542 10 0.000610352 283.169 1 temp/skin_03_120_UB.mzML1591 1 CCMSLIB00004719177 151 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93676 193904.0 22.3296 1.75521 2 0.000442505 252.109 1 temp/skin_07_90_FH.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00000221217 577 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936739 112489.0 90.5959 2.621 4 0.000762939 291.086 1 temp/skin_08_480_UB.mzML577 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013654421 1323 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936702 1200130.0 202.825 2.15542 9 0.000610352 283.169 1 temp/skin_09_360_OF.mzML1323 1 CCMSLIB00010139352 1819 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936683 769666.0 281.636 0.514492 4 0.000213623 415.211 1 temp/skin_08_90_OF.mzML1819 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013654421 1315 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936665 400562.0 203.001 2.80205 8 0.000793457 283.169 1 temp/skin_07_360_OF.mzML1315 1 CCMSLIB00010149160 2245 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936646 1177280.0 350.556 0.609876 12 0.000366211 600.468 1 temp/skin_09_30_UB.mzML2245 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006366826 903 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936628 111981.0 138.168 12.1613 6 0.00354004 291.086 1 temp/skin_04_480_FH.mzML903 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00003135796 930 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936626 83179.2 137.994 0.225195 3 6.10352e-05 271.032 1 temp/derm_000092425.mzML930 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135625 887 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936622 91985.2 140.458 0.733883 6 0.000213623 291.086 1 temp/skin_07_1440_UB.mzML887 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00004719178 143 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936571 351347.0 21.3981 0.363147 4 9.15527e-05 252.109 1 temp/skin_01_0_UB.mzML143 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010139346 1821 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936564 264699.0 283.8 1.32298 5 0.000549316 415.212 1 temp/bld_plt2_07_720_1.mzML1821 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139352 1814 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936562 239342.0 281.6 0.440994 3 0.000183105 415.211 1 temp/skin_02_720_OF.mzML1814 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135796 928 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936558 114651.0 137.965 0.900782 4 0.000244141 271.032 1 temp/bld_plt1_blk_04.mzML928 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013654421 1547 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936541 394698.0 242.731 2.15542 8 0.000610352 283.169 1 temp/skin_08_0_OF.mzML1547 1 CCMSLIB00003135498 1452 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93653 143938.0 226.741 1.56181 7 0.000457764 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML1452 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00005883630 141 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936516 311211.0 20.9302 2.43728 5 0.000411987 169.036 1 temp/bld_plt1_10_0_1.mzML141 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010145054 154 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936512 62535.3 22.9652 0.0897088 5 1.52588e-05 170.092 1 temp/bld_plt1_01_360_1.mzML154 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00010152594 2305 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936506 133911.0 339.65 0.0 2 0.0 279.159 1 temp/diphen_calcurve_25ngmL_2_2.mzML2305 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006366743 503 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9365 21160.6 78.6229 13.1049 3 0.0038147 291.086 1 temp/skin_03_0_OF.mzML503 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013654421 1316 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936498 1419790.0 202.829 3.55645 8 0.00100708 283.169 1 temp/skin_04_240_UB.mzML1316 1 CCMSLIB00010129864 2073 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936495 224356.0 314.698 0.370071 6 0.000152588 412.321 1 temp/skin_11_600_OF.mzML2073 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00006679518 305 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93648 103340.0 46.9167 1.11597 5 0.000228882 205.097 1 temp/skin_08_0_UB.mzML305 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138424 2033 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936476 61090.8 318.737 29.3852 3 0.00894165 304.3 1 temp/derm_000092431.mzML2033 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936475 413994.0 21.9302 1.21049 4 0.000305176 252.109 1 temp/skin_03_90_FH.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005435779 898 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93645 161573.0 136.793 4.16484 6 0.0012207 293.098 1 temp/bld_plt2_04_120_1.mzML898 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005738623 2075 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936428 398482.0 319.568 0.0 11 0.0 279.232 1 temp/skin_08_600_FH.mzML2075 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000207708 279 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93642 92404.8 41.5227 1.70578 3 0.000259399 152.071 1 temp/skin_07_480_UB.mzML279 1 Massbank:EA024301 Paracetamol|Acetaminophen|N-(4-hydroxyphenyl)acetamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 152.071 0.0 1.0 103-90-2 CC(=O)NC1=CC=C(O)C=C1 1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) 3.0 Positive MASSBANK 152.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H9NO2 RZVAJINKPMORJF-UHFFFAOYSA-N RZVAJINKPMORJF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207708 CCMSLIB00013655151 225 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936413 131081.0 34.6649 2.3366 8 0.000549316 235.093 1 temp/bld_plt2_08_360_1.mzML225 1 CCMSLIB00003139975 159 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936395 66048.8 23.6265 16.4929 8 0.00344849 209.092 1 temp/bld_plt1_trep_10_120_T2.mzML159 1 Spectral Match to L-Kynurenine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 209.089 208.214 1.0 2922830 1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139975 CCMSLIB00010135391 188 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936389 430788.0 27.7745 0.074022 6 1.52588e-05 206.139 1 temp/skin_04_90_FH.mzML188 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00005435779 1376 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936386 101972.0 213.836 4.06072 6 0.00119019 293.098 1 temp/bld_plt2_03_120_1.mzML1376 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 1464 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936384 139839.0 226.977 3.74836 6 0.00109863 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML1464 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2377 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936369 71858.7 363.575 1.72767 7 0.000518799 300.29 1 temp/skin_11_30_UB.mzML2377 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 1.0 544310 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) 3.0 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 CCMSLIB00005738623 2088 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936367 342816.0 321.04 0.218582 10 6.10352e-05 279.232 1 temp/skin_07_0_UB.mzML2088 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000479706 234 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936359 86189.5 34.8663 19.1615 4 0.00299072 156.077 1 temp/skin_05_480_UB.mzML234 1 Histidine DI-ESI Orbitrap Commercial Alexandrov Theodore Prasad M+H 156.08 155.069 1.0 71-00-1 6274 """InChI=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""" HNDVDQJCIGZPNO-YFKPBYRVSA-N 1.0 Positive GNPS-EMBL-MCF 156.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479706 CCMSLIB00004719178 153 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936349 308873.0 22.3554 0.423672 4 0.000106812 252.109 1 temp/skin_05_240_UB.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719177 143 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936329 252583.0 21.2994 0.544721 3 0.000137329 252.109 1 temp/skin_08_480_UB.mzML143 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00005435780 132 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936312 2056230.0 19.3467 2.71199 10 0.000854492 315.08 1 temp/bld_plt2_trep_07_120_T2.mzML132 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013654421 1299 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936307 1217050.0 202.541 2.37097 8 0.000671387 283.169 1 temp/skin_08_60_UB.mzML1299 1 CCMSLIB00005738623 2072 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936289 484123.0 319.267 0.874329 10 0.000244141 279.232 1 temp/skin_02_360_FH.mzML2072 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005767999 1799 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936285 20971.6 277.661 0.95986 2 0.000274658 286.144 1 temp/skin_04_480_OF.mzML1799 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767999 CCMSLIB00005436240 111 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936274 467694.0 16.1967 1.7553 2 0.000640869 365.106 1 temp/skin_03_240_FH.mzML111 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013654421 1337 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936256 1424710.0 202.509 2.90982 8 0.000823975 283.169 1 temp/skin_09_600_FH.mzML1337 1 CCMSLIB00010139346 1818 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93624 259376.0 284.277 1.61698 6 0.000671387 415.212 1 temp/bld_plt2_trep_09_120_T1.mzML1818 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010113123 2489 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936224 146652.0 388.871 1.67682 5 0.000488281 291.195 1 temp/skin_07_90_UB.mzML2489 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00010125870 2612 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936222 47866.5 416.736 2.0553 6 0.000549316 267.269 1 temp/bld_plt2_08_480_1.mzML2612 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00013654421 1297 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936219 571025.0 203.2 3.55645 8 0.00100708 283.169 1 temp/skin_10_360_UB.mzML1297 1 CCMSLIB00010150578 158 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936197 113070.0 23.6278 0.4197 3 9.15527e-05 218.139 1 temp/bld_plt1_10_1440_1.mzML158 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654421 1299 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936192 689750.0 203.753 3.01759 7 0.000854492 283.169 1 temp/skin_01_360_FH.mzML1299 1 CCMSLIB00000221371 217 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936183 73228.8 32.7251 2.43957 4 0.000366211 150.113 1 temp/skin_10_30_OF.mzML217 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005435779 994 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936159 106985.0 151.275 4.16484 6 0.0012207 293.098 1 temp/bld_plt2_04_90_1.mzML994 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1569 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936155 496429.0 243.771 2.69428 8 0.000762939 283.169 1 temp/skin_01_480_FH.mzML1569 1 CCMSLIB00003139779 107 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936147 1335430.0 15.8743 0.0 6 0.0 198.085 1 temp/skin_07_480_UB.mzML107 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00006679469 520 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936143 66013.0 80.1003 1.52532 2 0.000274658 180.066 1 temp/bld_plt2_10_90_1.mzML520 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003134529 904 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936142 98716.4 137.197 0.728845 6 0.000213623 293.098 1 temp/bld_plt2_09_240_1.mzML904 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003135796 920 ccms_peak/raw_data/derm_000092381.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936125 169107.0 138.118 0.225195 5 6.10352e-05 271.032 1 temp/derm_000092381.mzML920 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013654421 1314 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936125 1549410.0 202.294 3.12537 8 0.00088501 283.169 1 temp/skin_08_720_OF.mzML1314 1 CCMSLIB00005738623 2050 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936125 554844.0 318.867 0.109291 10 3.05176e-05 279.232 1 temp/skin_07_1440_FH.mzML2050 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1307 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936102 2173370.0 202.683 2.69428 9 0.000762939 283.169 1 temp/skin_02_1440_OF.mzML1307 1 CCMSLIB00005738623 2075 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936098 424147.0 318.73 0.218582 10 6.10352e-05 279.232 1 temp/skin_09_0_OF.mzML2075 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719177 159 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93609 217017.0 23.0126 0.181574 2 4.57764e-05 252.109 1 temp/skin_03_1440_UB.mzML159 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00006416634 128 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936065 183800.0 18.744 22.765 2 0.00610352 268.104 1 temp/skin_05_30_OF.mzML128 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00010129864 2009 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936058 311674.0 311.103 0.370071 6 0.000152588 412.321 1 temp/skin_02_600_FH.mzML2009 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00006366867 903 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936043 115150.0 139.108 13.0 8 0.00378418 291.086 1 temp/skin_04_360_UB.mzML903 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366867 CCMSLIB00013655151 322 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936041 54338.6 49.269 1.94717 7 0.000457764 235.092 1 temp/bld_plt1_05_60_1.mzML322 1 CCMSLIB00013654421 1576 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93603 685606.0 242.727 3.12537 8 0.00088501 283.169 1 temp/skin_03_720_FH.mzML1576 1 CCMSLIB00006356283 1681 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.936011 97802.2 262.641 83.6027 2 0.014801 177.055 1 temp/bld_plt2_01_1440_1.mzML1681 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00013654421 1327 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.936006 385638.0 204.01 3.12537 8 0.00088501 283.169 1 temp/skin_05_360_FH.mzML1327 1 CCMSLIB00004719178 155 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935994 199706.0 22.725 0.605246 3 0.000152588 252.109 1 temp/skin_05_120_OF.mzML155 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935992 223352.0 22.3626 1.14997 3 0.000289917 252.109 1 temp/skin_11_30_OF.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005435779 1583 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935965 240498.0 246.858 2.91539 7 0.000854492 293.098 1 temp/bld_plt1_09_360_1.mzML1583 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935952 343629.0 21.8562 0.121049 4 3.05176e-05 252.109 1 temp/skin_01_600_UB.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2086 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935928 521253.0 320.012 0.0 11 0.0 279.232 1 temp/skin_03_720_UB.mzML2086 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1289 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.935926 779302.0 202.794 3.87976 8 0.00109863 283.169 1 temp/skin_07_0_FH.mzML1289 1 CCMSLIB00004719178 153 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935925 323578.0 22.3269 0.242098 4 6.10352e-05 252.109 1 temp/skin_07_360_OF.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00000841613 1579 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935919 99199.6 236.631 1.66773 4 0.000320435 192.138 1 temp/bld_plt2_blk_02.mzML1579 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00000223785 2600 ccms_peak/raw_data/diphen_1ulmL_test_LC_newmethod.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935913 104091.0 398.868 0.357391 2 9.15527e-05 256.17 1 temp/diphen_1ulmL_test_LC_newmethod.mzML2600 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00005435780 126 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935901 2269870.0 18.5864 3.00256 10 0.000946045 315.08 1 temp/bld_plt1_05_60_1.mzML126 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005738623 2055 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93588 308205.0 319.563 0.109291 10 3.05176e-05 279.232 1 temp/skin_09_600_UB.mzML2055 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1291 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.935866 971062.0 202.287 3.01759 7 0.000854492 283.169 1 temp/skin_10_30_OF.mzML1291 1 CCMSLIB00013654421 1324 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93586 724337.0 202.958 2.80205 8 0.000793457 283.169 1 temp/skin_08_360_FH.mzML1324 1 CCMSLIB00010152594 2158 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935829 142699.0 340.236 1.53048 2 0.000427246 279.159 1 temp/bld_plt2_07_90_1.mzML2158 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1595 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.935808 507126.0 242.52 1.5088 9 0.000427246 283.17 1 temp/skin_03_120_FH.mzML1595 1 CCMSLIB00000221719 99 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935792 4739010.0 14.6378 1.3687 3 0.000213623 156.077 1 temp/skin_03_1440_FH.mzML99 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00005738623 2091 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935788 511161.0 320.546 0.655747 11 0.000183105 279.232 1 temp/skin_09_360_OF.mzML2091 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136025 1962 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93578 84257.9 313.263 2.70776 3 0.000823975 304.3 1 temp/bld_plt2_03_30_1.mzML1962 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010152594 2121 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93577 308931.0 339.237 0.655918 2 0.000183105 279.159 1 temp/bld_plt2_03_30_1.mzML2121 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00004719177 153 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935757 468681.0 22.4094 1.08944 2 0.000274658 252.109 1 temp/skin_10_30_UB.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010139352 1862 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935755 2037800.0 283.677 0.808488 4 0.000335693 415.212 1 temp/skin_11_120_FH.mzML1862 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00004694538 431 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935747 54717.9 66.2033 63.8334 6 0.013092 205.084 1 temp/skin_04_60_UB.mzML431 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003135796 934 ccms_peak/raw_data/skin_blank_06.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935728 55280.4 137.868 1.01338 4 0.000274658 271.032 1 temp/skin_blank_06.mzML934 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010152451 2028 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9357 73410.7 312.806 0.300864 5 9.15527e-05 304.3 1 temp/skin_05_30_FH.mzML2028 1 Benzododecinium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 304.3 304.3 1.0 CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 """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""" CYDRXTMLKJDRQH-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 304.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze CYDRXTMLKJDRQH-UHFFFAOYSA-N CYDRXTMLKJDRQH Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152451 CCMSLIB00010111124 579 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935698 130624.0 90.6413 0.524202 6 0.000152588 291.086 1 temp/skin_09_240_UB.mzML579 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00003136069 154 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935696 65003.2 23.5435 1.45953 9 0.000305176 209.092 1 temp/bld_plt1_03_90_1.mzML154 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00013654421 1589 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.935682 1097810.0 242.752 3.44868 8 0.000976562 283.169 1 temp/skin_11_600_FH.mzML1589 1 CCMSLIB00006679971 589 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935673 111559.0 92.3591 0.524202 7 0.000152588 291.086 1 temp/skin_08_30_FH.mzML589 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00000221371 105 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935669 2727800.0 15.8087 2.13462 4 0.000320435 150.113 1 temp/skin_11_1440_FH.mzML105 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00013654421 1553 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.935669 556496.0 242.56 1.72434 8 0.000488281 283.17 1 temp/skin_01_720_OF.mzML1553 1 CCMSLIB00010139346 1825 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935662 296500.0 284.233 1.39648 5 0.000579834 415.212 1 temp/bld_plt2_04_90_1.mzML1825 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013655151 117 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.935638 194085.0 17.3836 2.14189 8 0.00050354 235.092 1 temp/bld_plt2_03_1440_1.mzML117 1 CCMSLIB00013654421 1591 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.935614 831086.0 242.63 1.29325 9 0.000366211 283.17 1 temp/skin_05_0_FH.mzML1591 1 CCMSLIB00010139346 1815 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935604 182331.0 284.654 1.91097 4 0.000793457 415.212 1 temp/bld_plt2_11_360_1.mzML1815 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679518 276 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935578 58033.1 42.0987 2.08314 4 0.000427246 205.097 1 temp/skin_02_240_OF.mzML276 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135796 897 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935552 90894.8 139.174 0.225195 4 6.10352e-05 271.032 1 temp/bld_plt1_10_360_1.mzML897 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003136025 2038 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935546 147336.0 312.416 3.81092 3 0.00115967 304.3 1 temp/skin_11_90_UB.mzML2038 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00006366909 895 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935544 94828.5 139.508 12.8952 5 0.00375366 291.086 1 temp/skin_04_480_OF.mzML895 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006356283 1663 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935536 95450.4 262.785 82.5685 2 0.0146179 177.055 1 temp/bld_plt1_11_30_1.mzML1663 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00000578020 228 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935532 47151.7 34.6368 9.35824 8 0.00205994 220.118 1 temp/bld_plt1_05_1440_1.mzML228 1 D-PANTOTHENIC ACID LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 220.12 219.111 0.0 137-08-6 6613 C(CCNC([C@H](O)C(C)(C)CO)=O)(=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)/t7-/m0/s1 1.0 Positive GNPS-EMBL-MCF 220.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578020 CCMSLIB00006366909 798 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935523 83393.6 122.248 12.8952 5 0.00375366 291.086 1 temp/skin_11_600_UB.mzML798 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003134529 1084 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93552 97097.9 166.398 1.14533 5 0.000335693 293.098 1 temp/bld_plt2_02_360_1.mzML1084 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00005883630 142 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935517 340370.0 21.1073 1.89566 5 0.000320435 169.036 1 temp/bld_plt1_10_1440_1.mzML142 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005435779 1202 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935514 134886.0 185.282 4.89369 7 0.00143433 293.098 1 temp/bld_plt2_01_240_1.mzML1202 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135625 566 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935489 130000.0 88.8587 0.419362 6 0.00012207 291.086 1 temp/skin_02_600_FH.mzML566 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013654421 1305 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.935484 833110.0 202.347 3.01759 8 0.000854492 283.169 1 temp/skin_10_0_OF.mzML1305 1 CCMSLIB00010139346 1835 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935477 1182640.0 281.519 0.220497 5 9.15527e-05 415.211 1 temp/skin_03_720_UB.mzML1835 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00004719177 144 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935468 204863.0 21.5018 0.242098 2 6.10352e-05 252.109 1 temp/skin_01_360_FH.mzML144 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003135796 894 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935463 113614.0 138.955 0.337793 4 9.15527e-05 271.032 1 temp/bld_plt1_04_240_1.mzML894 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135625 562 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93546 145000.0 88.8424 0.838723 6 0.000244141 291.086 1 temp/skin_08_60_OF.mzML562 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005738623 2059 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935453 393378.0 318.8 0.0 10 0.0 279.232 1 temp/skin_02_120_OF.mzML2059 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003138670 133 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935444 74693.1 19.4874 2.44057 6 0.000793457 325.113 1 temp/skin_01_720_OF.mzML133 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 325.112 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138670 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935435 369396.0 21.6965 0.242098 4 6.10352e-05 252.109 1 temp/skin_10_480_UB.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1539 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.935418 485365.0 242.57 2.37097 8 0.000671387 283.169 1 temp/skin_08_30_UB.mzML1539 1 CCMSLIB00005738623 2083 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935384 481378.0 319.058 0.327873 10 9.15527e-05 279.232 1 temp/skin_03_480_UB.mzML2083 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719177 149 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93538 311379.0 21.7948 0.66577 2 0.000167847 252.109 1 temp/skin_08_90_OF.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010152594 2140 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935374 238795.0 340.499 1.0932 3 0.000305176 279.159 1 temp/bld_plt1_03_360_1.mzML2140 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006679657 1605 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93537 56865.4 249.555 1.27094 3 0.000198364 156.077 1 temp/skin_02_720_OF.mzML1605 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00000221719 134 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935358 75944.9 19.7963 1.56423 4 0.000244141 156.077 1 temp/skin_08_240_OF.mzML134 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00006120271 203 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935315 63617.9 31.2808 0.195529 4 3.05176e-05 156.077 1 temp/bld_plt2_04_120_1.mzML203 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120271 CCMSLIB00013654421 1578 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.935309 593312.0 242.72 2.58651 8 0.000732422 283.169 1 temp/skin_08_720_OF.mzML1578 1 CCMSLIB00006678666 299 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93529 94519.8 45.9293 2.23194 6 0.000457764 205.097 1 temp/skin_01_1440_UB.mzML299 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00003138424 2078 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935267 101329.0 321.176 28.0814 3 0.00854492 304.3 1 temp/skin_02_0_OF.mzML2078 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005736064 2484 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935262 320171.0 393.787 2.60419 12 0.000732422 281.248 1 temp/bld_plt2_03_120_1.mzML2484 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005767133 1962 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935258 105128.0 300.817 0.199822 3 4.57764e-05 229.086 1 temp/skin_10_360_FH.mzML1962 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00010145054 218 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935257 50384.5 33.7325 0.538253 5 9.15527e-05 170.092 1 temp/bld_plt1_04_600_1.mzML218 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00004719177 152 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935256 457814.0 22.4461 0.605246 2 0.000152588 252.109 1 temp/skin_03_720_OF.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00005435779 1746 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935244 100359.0 277.211 3.54012 6 0.0010376 293.098 1 temp/bld_plt1_07_1440_1.mzML1746 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1577 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.935226 381729.0 243.969 2.69428 7 0.000762939 283.169 1 temp/skin_08_480_FH.mzML1577 1 CCMSLIB00003137665 131 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935223 82526.9 19.276 0.169471 8 6.10352e-05 360.15 1 temp/skin_01_1440_OF.mzML131 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00010152594 2132 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935209 302554.0 340.075 0.546598 3 0.000152588 279.159 1 temp/bld_plt1_11_120_1.mzML2132 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006678966 111 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93519 138835.0 16.5135 0.827643 4 0.000213623 258.11 1 temp/derm_000092447.mzML111 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00003138424 2045 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935184 76685.4 318.164 28.8837 3 0.00878906 304.3 1 temp/skin_02_60_OF.mzML2045 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005435779 1634 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935184 143283.0 256.75 4.16484 6 0.0012207 293.098 1 temp/bld_plt1_11_90_1.mzML1634 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935182 448561.0 21.7901 0.66577 4 0.000167847 252.109 1 temp/skin_04_240_FH.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003137464 2431 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935182 59080.9 387.235 1.02018 10 0.000274658 269.226 1 temp/bld_plt1_01_0_1.mzML2431 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00005738623 2062 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935163 745429.0 318.604 0.109291 10 3.05176e-05 279.232 1 temp/skin_07_360_FH.mzML2062 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1570 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93516 472440.0 242.548 2.15542 8 0.000610352 283.169 1 temp/skin_10_240_UB.mzML1570 1 CCMSLIB00010139352 1787 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935159 250018.0 283.966 1.83747 3 0.000762939 415.212 1 temp/bld_plt1_trep_07_120_T3.mzML1787 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00004719177 146 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935154 209691.0 21.8605 0.121049 2 3.05176e-05 252.109 1 temp/skin_09_240_UB.mzML146 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003135796 941 ccms_peak/raw_data/skin_blank_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93515 96017.6 138.358 0.900782 4 0.000244141 271.032 1 temp/skin_blank_05.mzML941 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010152594 2110 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935147 232349.0 339.5 0.437279 3 0.00012207 279.159 1 temp/bld_plt1_10_0_1.mzML2110 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003136870 2595 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935138 472361.0 414.731 0.861887 11 0.000244141 283.263 1 temp/bld_plt1_11_120_1.mzML2595 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136956 2769 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935132 299498.0 438.614 1.04286 5 0.000610352 585.27 1 temp/bld_plt1_02_90_1.mzML2769 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003138424 2002 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935119 139722.0 312.987 29.3852 3 0.00894165 304.3 1 temp/skin_01_720_FH.mzML2002 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010151226 1390 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935078 297466.0 213.859 0.563007 4 0.000183105 325.228 1 temp/skin_10_720_UB.mzML1390 1 Denatonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 325.227 325.227 1.0 CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1 """InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1""" ZFQMTVNLDNXRNQ-UHFFFAOYSA-O 3.0 Positive MCE-DRUG 325.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze ZFQMTVNLDNXRNQ-UHFFFAOYSA-O ZFQMTVNLDNXRNQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151226 CCMSLIB00005435779 1750 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935055 105714.0 274.075 3.9566 7 0.00115967 293.098 1 temp/bld_plt1_10_600_1.mzML1750 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435780 132 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935046 2220410.0 19.183 3.09942 10 0.000976562 315.08 1 temp/bld_plt2_03_120_1.mzML132 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135796 919 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935044 83406.2 139.127 0.562988 4 0.000152588 271.032 1 temp/bld_plt2_trep_10_120_T3.mzML919 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 97 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935013 458810.0 14.7611 3.64424 7 0.00106812 293.098 1 temp/bld_plt1_11_480_1.mzML97 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006366909 656 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.935002 135674.0 104.049 13.0 5 0.00378418 291.086 1 temp/skin_08_240_UB.mzML656 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003136528 2411 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934998 64728.0 386.656 1.927 11 0.000518799 269.227 1 temp/bld_plt1_01_120_1.mzML2411 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00004719177 149 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934997 272574.0 22.1196 0.907869 2 0.000228882 252.109 1 temp/skin_01_360_UB.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1303 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.934984 1752480.0 202.354 2.58651 8 0.000732422 283.169 1 temp/skin_05_480_OF.mzML1303 1 CCMSLIB00005435515 1489 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934982 226080.0 232.362 0.0709225 17 3.05176e-05 430.295 1 temp/bld_plt2_07_480_1.mzML1489 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00010139346 1843 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934978 1734610.0 284.817 0.0734989 5 3.05176e-05 415.211 1 temp/skin_04_0_FH.mzML1843 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013654421 1307 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.934972 1202900.0 202.743 3.66422 7 0.0010376 283.169 1 temp/skin_09_240_OF.mzML1307 1 CCMSLIB00000221719 97 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93497 4023910.0 14.3346 0.977645 3 0.000152588 156.077 1 temp/skin_11_600_FH.mzML97 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00005738623 2081 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934966 539805.0 318.32 0.546456 10 0.000152588 279.232 1 temp/skin_03_360_FH.mzML2081 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005883630 140 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934953 595096.0 20.768 1.62485 5 0.000274658 169.036 1 temp/bld_plt1_01_600_1.mzML140 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010108593 157 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934952 92783.9 24.162 2.48057 5 0.000411987 166.086 1 temp/derm_000092433.mzML157 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013654421 1588 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.934929 503599.0 242.872 2.58651 8 0.000732422 283.169 1 temp/skin_05_1440_FH.mzML1588 1 CCMSLIB00010145118 1188 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934923 138086.0 182.478 1.56181 6 0.000457764 293.098 1 temp/bld_plt2_08_60_1.mzML1188 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003138556 2360 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934922 94736.9 363.819 2.43906 6 0.000732422 300.29 1 temp/skin_10_360_FH.mzML2360 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00010108593 163 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934911 80862.8 24.452 1.83746 4 0.000305176 166.086 1 temp/derm_000092426.mzML163 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00006366826 555 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934911 105580.0 88.1291 14.5726 6 0.00424194 291.086 1 temp/skin_08_240_OF.mzML555 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00006679469 645 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934899 84155.0 98.1873 1.10162 2 0.000198364 180.066 1 temp/bld_plt2_04_1440_1.mzML645 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00005435779 102 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93489 137424.0 15.2445 4.06072 7 0.00119019 293.098 1 temp/bld_plt1_blk_03.mzML102 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1303 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.934881 551273.0 202.28 2.90982 8 0.000823975 283.169 1 temp/skin_07_90_UB.mzML1303 1 CCMSLIB00005738623 2100 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93488 423810.0 318.83 0.218582 11 6.10352e-05 279.232 1 temp/skin_11_360_OF.mzML2100 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135796 941 ccms_peak/raw_data/skin_blank_30.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934863 127373.0 138.872 0.675586 4 0.000183105 271.032 1 temp/skin_blank_30.mzML941 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679518 273 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934854 117021.0 41.2469 1.85995 6 0.00038147 205.097 1 temp/skin_07_720_UB.mzML273 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1564 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.934852 593942.0 243.069 2.15542 8 0.000610352 283.169 1 temp/skin_08_120_OF.mzML1564 1 CCMSLIB00010145054 163 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934846 49668.6 23.7253 0.448544 5 7.62939e-05 170.092 1 temp/bld_plt2_02_30_1.mzML163 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 Positive MCE-DRUG 170.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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 CCMSLIB00005738623 2080 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934845 733155.0 319.363 0.327873 9 9.15527e-05 279.232 1 temp/skin_09_720_UB.mzML2080 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1603 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.934824 476747.0 243.572 3.55645 8 0.00100708 283.169 1 temp/skin_05_240_OF.mzML1603 1 CCMSLIB00006678666 276 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934814 44430.9 42.5657 2.23194 4 0.000457764 205.097 1 temp/skin_08_60_FH.mzML276 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00005738623 2053 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934809 724954.0 320.173 0.327873 11 9.15527e-05 279.232 1 temp/skin_01_720_OF.mzML2053 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010136744 893 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934801 60842.1 138.228 1.12598 6 0.000305176 271.032 1 temp/bld_plt1_01_60_1.mzML893 1 sulfamethizole ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 271.032 270.025 1.0 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 """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)""" VACCAVUAMIDAGB-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136744 CCMSLIB00005877199 1231 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934799 140076.0 191.792 2.62691 3 0.00109863 418.223 1 temp/bld_plt1_trep_10_120_T1.mzML1231 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00010111124 892 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934796 126128.0 141.233 1.36293 7 0.000396729 291.086 1 temp/skin_10_90_UB.mzML892 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00013654421 1613 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.934788 895235.0 243.806 2.2632 8 0.000640869 283.169 1 temp/skin_01_600_OF.mzML1613 1 CCMSLIB00000223091 565 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934787 91121.7 86.7155 2.30648 4 0.000671387 291.086 1 temp/skin_11_120_FH.mzML565 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00000221719 98 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934755 5395130.0 14.4845 0.293293 3 4.57764e-05 156.077 1 temp/skin_10_1440_FH.mzML98 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00005464429 155 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934748 48594.5 23.3611 0.291906 8 6.10352e-05 209.092 1 temp/bld_plt1_04_60_1.mzML155 1 KYNURENINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 209.092 208.085 1.0 343-65-7 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 1.0 Positive GNPS-MSMLS 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464429 CCMSLIB00000567923 2129 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934742 180196.0 329.006 1.51911 12 0.000427246 281.247 1 temp/skin_07_480_UB.mzML2129 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003136099 163 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934733 39954.6 24.3555 0.948694 7 0.000198364 209.092 1 temp/bld_plt1_09_120_1.mzML163 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00004719178 152 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934709 263669.0 22.3526 0.423672 3 0.000106812 252.109 1 temp/skin_11_60_FH.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003135625 613 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934689 90164.5 96.7251 1.88713 6 0.000549316 291.087 1 temp/skin_07_90_FH.mzML613 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003135625 912 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934674 149654.0 139.635 2.20165 6 0.000640869 291.087 1 temp/skin_04_600_FH.mzML912 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005738623 2089 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934641 331409.0 320.002 0.218582 10 6.10352e-05 279.232 1 temp/skin_10_360_FH.mzML2089 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135625 572 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934627 96899.1 89.2277 1.46777 6 0.000427246 291.086 1 temp/skin_09_360_UB.mzML572 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93461 278922.0 22.1491 0.786819 3 0.000198364 252.109 1 temp/skin_10_1440_FH.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003137665 128 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934607 96978.7 19.0552 0.932093 8 0.000335693 360.15 1 temp/skin_08_480_UB.mzML128 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00003137665 128 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934605 74479.7 19.153 0.169471 8 6.10352e-05 360.15 1 temp/skin_02_1440_FH.mzML128 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00003135796 904 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934594 80108.2 138.937 0.450391 3 0.00012207 271.032 1 temp/bld_plt2_03_720_1.mzML904 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013654421 1581 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93458 669245.0 242.359 1.83211 8 0.000518799 283.169 1 temp/skin_04_480_UB.mzML1581 1 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934574 248977.0 22.146 0.786819 3 0.000198364 252.109 1 temp/skin_08_240_FH.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005435779 786 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934557 156168.0 120.347 4.58133 7 0.00134277 293.098 1 temp/bld_plt2_02_720_1.mzML786 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138424 2063 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934534 156736.0 314.543 30.3881 3 0.00924683 304.3 1 temp/skin_05_0_FH.mzML2063 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00000222459 399 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934521 103825.0 62.4592 3.1247 6 0.000640869 205.097 1 temp/skin_08_60_OF.mzML399 1 Massbank:PB006082 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000222459 CCMSLIB00006115153 649 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934516 124115.0 100.061 1.15324 6 0.000335693 291.086 1 temp/skin_08_360_FH.mzML649 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00013654421 1307 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.934511 975501.0 202.601 2.80205 7 0.000793457 283.169 1 temp/skin_09_240_UB.mzML1307 1 CCMSLIB00010111124 765 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93451 73951.3 121.748 0.524202 6 0.000152588 291.086 1 temp/skin_07_1440_FH.mzML765 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00005435779 1386 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934492 135735.0 212.352 4.16484 7 0.0012207 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML1386 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1324 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.934485 867592.0 203.1 3.44868 7 0.000976562 283.169 1 temp/skin_09_90_FH.mzML1324 1 CCMSLIB00010139346 1843 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934437 1848190.0 281.855 1.39648 5 0.000579834 415.211 1 temp/skin_05_120_OF.mzML1843 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010152594 2136 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934428 216035.0 339.093 2.95163 2 0.000823975 279.158 1 temp/bld_plt1_04_600_1.mzML2136 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1310 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.934428 946658.0 203.028 3.87976 8 0.00109863 283.169 1 temp/skin_07_240_OF.mzML1310 1 CCMSLIB00010149714 1515 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934421 66742.7 236.925 0.952988 4 0.000183105 192.138 1 temp/bld_plt1_07_30_1.mzML1515 1 Diethyltoluamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 192.138 191.131 1.0 CCN(CC)C(=O)c1cccc(C)c1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" MMOXZBCLCQITDF-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010149714 CCMSLIB00010152594 2141 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934412 151454.0 339.939 1.0932 2 0.000305176 279.159 1 temp/bld_plt1_11_30_1.mzML2141 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135796 917 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93441 106340.0 137.585 0.675586 5 0.000183105 271.032 1 temp/derm_000092412.mzML917 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006356283 1681 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934385 79142.2 262.04 83.1718 2 0.0147247 177.055 1 temp/skin_01_0_OF.mzML1681 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005883630 141 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934384 170758.0 21.2397 1.44431 5 0.000244141 169.036 1 temp/bld_plt1_11_0_1.mzML141 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010113123 2474 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934364 190457.0 385.05 1.99122 5 0.000579834 291.196 1 temp/skin_10_480_UB.mzML2474 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00013654421 1336 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.934337 423572.0 203.591 2.69428 8 0.000762939 283.169 1 temp/skin_01_480_OF.mzML1336 1 CCMSLIB00003135796 900 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934326 111460.0 138.265 0.112598 4 3.05176e-05 271.032 1 temp/bld_plt1_09_120_1.mzML900 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679518 287 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93432 80979.0 44.059 1.33916 6 0.000274658 205.097 1 temp/bld_plt2_04_90_1.mzML287 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005738623 2084 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934311 439437.0 320.217 0.327873 10 9.15527e-05 279.232 1 temp/skin_09_720_OF.mzML2084 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003138670 128 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934308 76016.0 19.1898 1.87736 6 0.000610352 325.113 1 temp/skin_07_30_UB.mzML128 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 325.112 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138670 CCMSLIB00005738623 2067 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934295 373784.0 319.97 0.327873 11 9.15527e-05 279.232 1 temp/skin_10_90_FH.mzML2067 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1311 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.934294 1025300.0 202.612 3.66422 7 0.0010376 283.169 1 temp/skin_05_30_UB.mzML1311 1 CCMSLIB00006366909 534 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934291 111185.0 84.0909 12.5807 5 0.00366211 291.086 1 temp/skin_02_360_OF.mzML534 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010111124 621 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934284 108379.0 99.1376 1.67745 6 0.000488281 291.086 1 temp/skin_08_120_OF.mzML621 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00004719178 153 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934274 384622.0 22.2541 0.544721 4 0.000137329 252.109 1 temp/skin_05_600_FH.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010152594 2134 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934272 321896.0 339.758 0.874557 2 0.000244141 279.159 1 temp/bld_plt2_10_720_1.mzML2134 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1333 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93426 1324040.0 202.806 2.69428 9 0.000762939 283.169 1 temp/skin_11_360_OF.mzML1333 1 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934205 389578.0 21.7805 0.544721 3 0.000137329 252.109 1 temp/skin_11_240_UB.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719178 146 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934202 273331.0 21.5886 0.605246 4 0.000152588 252.109 1 temp/skin_10_360_UB.mzML146 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003138424 2044 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934196 66141.5 314.816 30.1875 3 0.00918579 304.3 1 temp/skin_05_0_OF.mzML2044 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010139346 1831 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93419 1496920.0 282.667 0.0 5 0.0 415.211 1 temp/skin_04_480_OF.mzML1831 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 1817 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934181 72848.0 286.681 3.9566 6 0.00115967 293.098 1 temp/bld_plt1_10_60_1.mzML1817 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010111124 523 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934175 112138.0 82.384 1.25809 6 0.000366211 291.086 1 temp/skin_04_720_OF.mzML523 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00013654421 1567 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.934167 617376.0 242.917 3.66422 8 0.0010376 283.169 1 temp/skin_10_600_OF.mzML1567 1 CCMSLIB00006679518 283 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934138 97681.5 43.2109 2.38073 5 0.000488281 205.097 1 temp/bld_plt2_10_720_1.mzML283 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00000223785 1389 ccms_peak/raw_data/diphen_calcurve_5ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934113 137523.0 205.052 1.66782 2 0.000427246 256.17 1 temp/diphen_calcurve_5ngmL_3.mzML1389 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00005884719 193 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934102 50699.1 30.0697 0.337077 7 6.10352e-05 181.072 1 temp/bld_plt1_02_480_1.mzML193 1 THEOBROMINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 181.072 0.0 1.0 83-67-0 CN1C=NC2=C1C(=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) 1.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884719 CCMSLIB00003134625 877 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934088 81617.7 137.514 0.10484 7 3.05176e-05 291.086 1 temp/skin_02_0_OF.mzML877 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00003134529 1308 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934086 98633.1 201.312 1.14533 5 0.000335693 293.098 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML1308 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00005738623 2090 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934084 881167.0 318.86 0.218582 11 6.10352e-05 279.232 1 temp/skin_03_600_UB.mzML2090 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1297 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.934083 1512490.0 202.47 2.90982 9 0.000823975 283.169 1 temp/skin_08_480_OF.mzML1297 1 CCMSLIB00005758428 892 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934079 52800.2 137.437 2.0968 4 0.000610352 291.086 1 temp/skin_10_360_FH.mzML892 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00006366909 668 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934062 52076.2 104.631 12.5807 5 0.00366211 291.086 1 temp/skin_01_60_OF.mzML668 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013654421 1321 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.934052 1481090.0 203.518 2.90982 9 0.000823975 283.169 1 temp/skin_11_60_FH.mzML1321 1 CCMSLIB00005738623 2044 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934043 354735.0 319.133 0.437164 11 0.00012207 279.232 1 temp/skin_02_120_UB.mzML2044 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006681219 205 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934015 294209.0 30.4999 0.261401 5 4.57764e-05 175.119 1 temp/skin_02_720_FH.mzML205 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934013 244613.0 22.1704 0.66577 3 0.000167847 252.109 1 temp/skin_02_1440_OF.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010139346 1802 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934013 257067.0 284.168 1.83747 6 0.000762939 415.212 1 temp/bld_plt2_10_90_1.mzML1802 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006678905 138 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.934004 239145.0 20.806 2.23709 5 0.000335693 150.058 1 temp/skin_09_1440_FH.mzML138 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00013654421 1299 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933997 2029420.0 202.455 3.01759 9 0.000854492 283.169 1 temp/skin_10_60_FH.mzML1299 1 CCMSLIB00013654421 1303 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933996 925937.0 203.112 2.69428 8 0.000762939 283.169 1 temp/skin_08_60_FH.mzML1303 1 CCMSLIB00006366909 800 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933978 126992.0 123.273 12.8952 5 0.00375366 291.086 1 temp/skin_04_480_UB.mzML800 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006356283 1731 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933971 269289.0 262.954 83.258 2 0.01474 177.055 1 temp/skin_03_90_UB.mzML1731 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00013654421 1601 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933969 776476.0 242.911 3.01759 8 0.000854492 283.169 1 temp/skin_09_600_FH.mzML1601 1 CCMSLIB00013654421 1329 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933966 708941.0 203.595 3.98754 8 0.00112915 283.169 1 temp/skin_03_240_UB.mzML1329 1 CCMSLIB00003135625 626 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933946 108645.0 101.401 1.36293 6 0.000396729 291.086 1 temp/skin_08_30_UB.mzML626 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003136025 1992 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933941 200402.0 311.565 2.50719 3 0.000762939 304.3 1 temp/bld_plt2_trep_09_120_T3.mzML1992 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00006679518 295 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933931 88008.0 45.1541 1.71115 5 0.000350952 205.097 1 temp/skin_01_480_FH.mzML295 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93391 454466.0 21.8482 0.181574 4 4.57764e-05 252.109 1 temp/skin_03_120_OF.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010113123 2477 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933902 182529.0 384.919 2.41043 5 0.000701904 291.196 1 temp/skin_10_90_FH.mzML2477 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00003136025 1967 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933888 179952.0 311.757 2.4069 4 0.000732422 304.3 1 temp/bld_plt1_03_360_1.mzML1967 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010145118 1736 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933867 86138.6 273.109 0.832966 5 0.000244141 293.098 1 temp/bld_plt1_09_1440_1.mzML1736 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010129864 2038 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933856 457565.0 317.074 0.444085 8 0.000183105 412.321 1 temp/skin_02_120_FH.mzML2038 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00010150578 151 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933847 104411.0 22.3321 1.32905 3 0.000289917 218.139 1 temp/bld_plt2_02_120_1.mzML151 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654421 1600 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933801 753216.0 244.218 1.93988 9 0.000549316 283.169 1 temp/skin_11_1440_FH.mzML1600 1 CCMSLIB00005738623 2074 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933797 377065.0 320.757 0.218582 10 6.10352e-05 279.232 1 temp/skin_04_240_OF.mzML2074 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135548 127 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933747 71507.5 18.7612 0.0938676 8 3.05176e-05 325.113 1 temp/skin_07_120_FH.mzML127 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 325.113 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135548 CCMSLIB00013654421 1335 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933733 1675120.0 202.708 3.98754 9 0.00112915 283.169 1 temp/skin_11_120_UB.mzML1335 1 CCMSLIB00010111124 911 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933727 86964.6 138.795 1.0484 6 0.000305176 291.086 1 temp/skin_03_30_FH.mzML911 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933726 349361.0 22.007 0.605246 4 0.000152588 252.109 1 temp/skin_07_1440_OF.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010139346 1812 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933722 2987860.0 282.226 0.367495 5 0.000152588 415.211 1 temp/skin_10_30_OF.mzML1812 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013655151 218 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933695 106031.0 33.3988 2.20679 6 0.000518799 235.093 1 temp/bld_plt1_07_120_1.mzML218 1 CCMSLIB00013654421 1312 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933674 647756.0 203.236 3.23314 7 0.000915527 283.169 1 temp/skin_10_90_FH.mzML1312 1 CCMSLIB00013654421 1587 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933655 283047.0 244.032 3.12537 8 0.00088501 283.169 1 temp/skin_05_600_FH.mzML1587 1 CCMSLIB00004694538 450 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933654 63874.0 68.8066 64.0566 7 0.0131378 205.084 1 temp/skin_07_360_OF.mzML450 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00013654421 1303 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933653 277111.0 203.025 3.55645 8 0.00100708 283.169 1 temp/skin_04_30_UB.mzML1303 1 CCMSLIB00006679518 282 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933649 83189.7 43.2589 0.818377 5 0.000167847 205.097 1 temp/skin_04_360_OF.mzML282 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006678666 271 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933634 165020.0 42.9535 1.48796 5 0.000305176 205.097 1 temp/bld_plt1_01_0_1.mzML271 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00013654421 1297 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933633 897134.0 202.876 3.23314 7 0.000915527 283.169 1 temp/skin_08_30_FH.mzML1297 1 CCMSLIB00003135259 2828 ccms_peak/raw_data/derm_000092443.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933618 52228.5 439.109 6.68207 2 0.00140381 210.087 1 temp/derm_000092443.mzML2828 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005767133 1945 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933609 94315.4 300.509 0.199822 3 4.57764e-05 229.086 1 temp/skin_10_480_UB.mzML1945 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00000207571 1531 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933595 58745.1 237.111 2.06481 3 0.000396729 192.138 1 temp/bld_plt1_trep_09_120_T2.mzML1531 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00006416634 130 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933589 149102.0 19.2421 22.1958 2 0.00595093 268.104 1 temp/skin_05_720_OF.mzML130 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00013654421 1345 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933567 1366470.0 202.524 2.37097 8 0.000671387 283.169 1 temp/skin_11_480_UB.mzML1345 1 CCMSLIB00005883630 144 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933558 265086.0 21.1877 1.53458 5 0.000259399 169.036 1 temp/bld_plt1_10_600_1.mzML144 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933548 300846.0 22.1348 0.0605246 4 1.52588e-05 252.109 1 temp/skin_04_240_OF.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010150578 152 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933538 159667.0 22.2142 0.48965 4 0.000106812 218.139 1 temp/bld_plt2_01_30_1.mzML152 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00000221719 97 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933534 2187320.0 14.3914 1.07541 3 0.000167847 156.077 1 temp/skin_01_360_FH.mzML97 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00010139352 1805 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933523 1521850.0 282.904 0.514492 4 0.000213623 415.211 1 temp/skin_01_600_FH.mzML1805 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005463880 1829 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9335 98384.5 289.278 0.341667 14 0.00012207 357.279 1 temp/bld_plt1_10_360_1.mzML1829 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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) 1.0 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00013654421 1291 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933496 1379960.0 202.678 3.34091 9 0.000946045 283.169 1 temp/skin_02_120_UB.mzML1291 1 CCMSLIB00013654421 1298 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933469 819326.0 203.103 2.69428 8 0.000762939 283.169 1 temp/skin_10_0_UB.mzML1298 1 CCMSLIB00010130062 1780 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933462 85693.5 276.84 0.106651 8 3.05176e-05 286.144 1 temp/skin_01_720_UB.mzML1780 1 piperine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 286.144 285.137 1.0 O=C(/C=C/C=C/c1cc2c(cc1)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+""" MXXWOMGUGJBKIW-YPCIICBESA-N 3.0 Positive MCE-DRUG 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010130062 CCMSLIB00004719177 150 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93346 295674.0 21.915 0.847344 3 0.000213623 252.109 1 temp/skin_07_720_UB.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010139346 1817 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93346 315966.0 284.855 2.20497 6 0.000915527 415.212 1 temp/bld_plt2_05_0_1.mzML1817 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006681219 98 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933444 138041.0 14.962 1.74268 6 0.000305176 175.119 1 temp/bld_plt2_blk_03.mzML98 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003135625 652 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933429 115670.0 102.874 0.419362 6 0.00012207 291.086 1 temp/skin_10_120_UB.mzML652 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010139352 1821 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933423 139103.0 284.909 1.91097 2 0.000793457 415.212 1 temp/bld_plt2_08_1440_1.mzML1821 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010145118 895 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93341 87536.5 136.359 1.35357 5 0.000396729 293.098 1 temp/bld_plt2_trep_09_120_T3.mzML895 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010139346 1855 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933409 621666.0 282.043 0.587991 5 0.000244141 415.211 1 temp/skin_03_90_UB.mzML1855 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679518 277 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933399 65206.7 42.8834 1.04157 5 0.000213623 205.097 1 temp/skin_02_360_UB.mzML277 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006678666 290 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933344 63948.8 45.2085 0.818377 5 0.000167847 205.097 1 temp/skin_01_1440_OF.mzML290 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00010139346 1826 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93334 2344010.0 283.833 0.514492 5 0.000213623 415.211 1 temp/skin_04_30_OF.mzML1826 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139352 1809 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933336 146742.0 283.41 1.69048 2 0.000701904 415.212 1 temp/bld_plt2_trep_09_120_T2.mzML1809 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006681690 116 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93328 94507.0 17.3157 0.953117 5 0.000167847 176.103 1 temp/derm_000092378.mzML116 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00013654421 1293 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933273 955288.0 202.408 2.69428 8 0.000762939 283.169 1 temp/skin_07_30_OF.mzML1293 1 CCMSLIB00003136870 2271 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933258 64232.0 347.882 0.0 11 0.0 283.263 1 temp/skin_03_240_UB.mzML2271 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00004719178 152 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933251 327741.0 22.1376 0.605246 3 0.000152588 252.109 1 temp/skin_05_480_UB.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006681690 161 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933246 140167.0 24.3834 0.086647 5 1.52588e-05 176.103 1 temp/skin_07_0_UB.mzML161 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00006678666 476 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933225 57162.2 72.6936 1.33916 6 0.000274658 205.097 1 temp/bld_plt1_03_360_1.mzML476 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006675282 138 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933221 793562.0 20.1115 1.41344 2 0.000366211 259.092 1 temp/skin_09_240_OF.mzML138 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00003135796 923 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933202 99701.5 141.057 0.675586 4 0.000183105 271.032 1 temp/bld_plt2_02_720_1.mzML923 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003138556 2399 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9332 61479.9 363.46 2.64231 7 0.000793457 300.29 1 temp/skin_11_0_FH.mzML2399 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933185 345796.0 22.0184 0.181574 4 4.57764e-05 252.109 1 temp/skin_03_30_FH.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1597 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933185 620525.0 242.438 2.2632 10 0.000640869 283.169 1 temp/skin_03_90_UB.mzML1597 1 CCMSLIB00010150578 146 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933184 98242.5 22.0397 1.32905 3 0.000289917 218.139 1 temp/bld_plt2_07_720_1.mzML146 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00005435779 983 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933174 106491.0 150.859 3.9566 6 0.00115967 293.098 1 temp/bld_plt2_10_240_1.mzML983 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000567923 2469 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933167 98501.1 392.488 3.36375 12 0.000946045 281.248 1 temp/bld_plt2_02_360_1.mzML2469 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005883630 149 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933154 131253.0 21.619 1.44431 5 0.000244141 169.036 1 temp/bld_plt2_02_30_1.mzML149 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00006366826 886 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933154 73284.4 139.406 13.4194 6 0.00390625 291.086 1 temp/skin_05_60_UB.mzML886 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00013654421 1604 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.933154 958161.0 242.684 3.34091 8 0.000946045 283.169 1 temp/skin_11_1440_UB.mzML1604 1 CCMSLIB00005726321 1372 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933146 1926390.0 210.32 2.0093 3 0.000335693 167.07 1 temp/skin_07_0_UB.mzML1372 1 Massbank:UF423301 Ethylparaben|4-Hydroxybenzoate-ethyl ESI Hybrid FT Isolated Massbank Massbank M+H 167.07 0.0 1.0 121-58-4 CCOC(=O)C1=CC=C(O)C=C1 1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 Positive MASSBANK 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726321 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933146 466818.0 22.397 1.63416 4 0.000411987 252.109 1 temp/skin_07_120_OF.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010108593 169 ccms_peak/raw_data/skin_blank_29.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933143 82811.6 25.736 2.75618 5 0.000457764 166.086 1 temp/skin_blank_29.mzML169 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003138556 2387 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933132 66574.2 365.343 1.42278 6 0.000427246 300.289 1 temp/skin_05_90_UB.mzML2387 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933107 387378.0 21.9225 0.242098 3 6.10352e-05 252.109 1 temp/skin_11_30_UB.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006679971 912 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933093 90655.6 138.396 1.36293 7 0.000396729 291.086 1 temp/skin_03_90_UB.mzML912 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00003138424 2042 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933073 123098.0 317.757 29.1846 3 0.00888062 304.3 1 temp/skin_10_30_OF.mzML2042 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003136099 159 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933073 58977.6 24.2077 2.04334 7 0.000427246 209.092 1 temp/bld_plt1_trep_07_120_T2.mzML159 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00006366909 607 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933023 119208.0 94.7445 13.2097 5 0.00384521 291.086 1 temp/skin_07_720_OF.mzML607 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005736064 2493 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.933001 220464.0 392.297 3.14673 12 0.00088501 281.248 1 temp/bld_plt2_trep_09_120_T3.mzML2493 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00000221371 99 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932992 2308580.0 14.7021 3.5577 4 0.000534058 150.112 1 temp/skin_05_90_FH.mzML99 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006356283 1666 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932968 104339.0 263.061 82.6547 2 0.0146332 177.055 1 temp/bld_plt1_10_360_1.mzML1666 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006356283 1682 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932966 54878.9 262.977 83.5165 2 0.0147858 177.055 1 temp/bld_plt2_07_90_1.mzML1682 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00013654421 1585 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.932944 602172.0 242.35 1.18548 8 0.000335693 283.17 1 temp/skin_04_600_FH.mzML1585 1 CCMSLIB00010108593 161 ccms_peak/raw_data/derm_000092444.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932912 78767.0 24.7377 2.57244 5 0.000427246 166.086 1 temp/derm_000092444.mzML161 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010125664 2697 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9329 28191.4 413.164 0.920407 9 0.000244141 265.253 1 temp/skin_03_60_UB.mzML2697 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00004719177 151 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93289 255574.0 22.2671 0.786819 2 0.000198364 252.109 1 temp/skin_08_480_OF.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932887 388506.0 21.736 0.181574 4 4.57764e-05 252.109 1 temp/skin_04_60_FH.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005883630 130 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932862 100844.0 19.2104 2.61781 5 0.000442505 169.036 1 temp/bld_plt1_08_240_1.mzML130 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00013654421 1575 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.932851 1168590.0 243.282 2.2632 8 0.000640869 283.169 1 temp/skin_08_30_OF.mzML1575 1 CCMSLIB00010152594 2245 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932847 96027.4 340.872 1.0932 2 0.000305176 279.159 1 temp/bld_plt1_blk_02.mzML2245 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005736064 2484 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932845 692634.0 393.424 2.49569 12 0.000701904 281.248 1 temp/bld_plt2_trep_09_120_T1.mzML2484 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005435780 114 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932827 895918.0 17.1656 4.64913 12 0.00146484 315.08 1 temp/bld_plt2_04_360_1.mzML114 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005435779 893 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932816 128911.0 135.739 4.37309 6 0.00128174 293.098 1 temp/bld_plt2_08_1440_1.mzML893 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1310 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.9328 1594770.0 203.182 3.23314 8 0.000915527 283.169 1 temp/skin_04_120_FH.mzML1310 1 CCMSLIB00005720266 2482 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932782 214080.0 384.865 2.41043 3 0.000701904 291.196 1 temp/skin_10_480_FH.mzML2482 1 Octinoxate LC-ESI Orbitrap Commercial Daniel Petras Ralph Torres M+H 291.195 291.195 1.0 CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720266 CCMSLIB00000207574 1528 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932774 55761.4 237.662 1.58832 4 0.000305176 192.138 1 temp/bld_plt2_01_30_1.mzML1528 1 Massbank:EA021304 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207574 CCMSLIB00006678666 278 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93276 140879.0 42.069 0.892775 6 0.000183105 205.097 1 temp/bld_plt1_03_360_1.mzML278 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00013654421 1290 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.932758 602491.0 202.706 3.55645 7 0.00100708 283.169 1 temp/skin_07_60_FH.mzML1290 1 CCMSLIB00003135796 945 ccms_peak/raw_data/skin_blank_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932757 98298.0 139.136 1.12598 4 0.000305176 271.032 1 temp/skin_blank_04.mzML945 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013654421 1581 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.932724 565647.0 242.577 3.55645 8 0.00100708 283.169 1 temp/skin_11_360_FH.mzML1581 1 CCMSLIB00005726870 1562 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932664 74735.6 238.116 1.66773 4 0.000320435 192.138 1 temp/skin_03_360_UB.mzML1562 1 Massbank:UF417601 DEET|Diethyltoluamide|N,N-Diethyl-3-methylbenzamide ESI Hybrid FT Isolated Massbank Massbank M+H 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC=CC(C)=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726870 CCMSLIB00004719178 147 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932628 343580.0 22.0894 1.39207 3 0.000350952 252.109 1 temp/skin_11_1440_FH.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010113123 2442 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932611 82811.2 386.351 1.36242 5 0.000396729 291.195 1 temp/skin_07_60_FH.mzML2442 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00006679518 270 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932606 105586.0 40.7321 1.19037 7 0.000244141 205.097 1 temp/skin_09_30_FH.mzML270 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006356283 1657 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932598 70806.2 263.004 82.5685 2 0.0146179 177.055 1 temp/bld_plt1_11_600_1.mzML1657 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010111615 189 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93258 113859.0 27.9837 0.962284 6 0.000198364 206.139 1 temp/skin_09_0_OF.mzML189 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00006416634 131 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932572 171274.0 19.2897 23.1064 2 0.00619507 268.104 1 temp/skin_05_600_UB.mzML131 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00013654421 1333 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.932561 1896110.0 203.264 2.80205 9 0.000793457 283.169 1 temp/skin_05_600_UB.mzML1333 1 CCMSLIB00003137498 99 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932554 593148.0 14.8113 0.697071 7 0.00012207 175.119 1 temp/derm_000092450.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00004719177 151 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932549 261955.0 22.2599 0.726295 2 0.000183105 252.109 1 temp/skin_10_360_OF.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1296 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.932545 1129300.0 202.758 2.58651 8 0.000732422 283.169 1 temp/skin_10_60_UB.mzML1296 1 CCMSLIB00006679518 285 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932538 103896.0 43.5977 1.41356 6 0.000289917 205.097 1 temp/skin_11_90_UB.mzML285 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 1636 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932527 159418.0 256.774 3.01951 7 0.00088501 293.098 1 temp/bld_plt1_01_600_1.mzML1636 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679518 273 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932517 133699.0 41.0334 1.11597 6 0.000228882 205.097 1 temp/skin_04_90_UB.mzML273 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006366909 904 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932497 109323.0 140.745 12.2662 5 0.00357056 291.086 1 temp/skin_10_240_FH.mzML904 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003135625 560 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932485 149801.0 88.6041 0.733883 6 0.000213623 291.086 1 temp/skin_08_240_UB.mzML560 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013654421 1588 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.932478 631282.0 241.546 55.0711 9 0.0155945 283.154 1 temp/skin_11_480_FH.mzML1588 1 CCMSLIB00004719178 154 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932478 136042.0 22.9309 0.544721 3 0.000137329 252.109 1 temp/skin_11_90_UB.mzML154 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1300 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.932477 565794.0 202.875 3.66422 7 0.0010376 283.169 1 temp/skin_02_0_OF.mzML1300 1 CCMSLIB00010113123 2468 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932477 247274.0 385.157 1.78162 5 0.000518799 291.196 1 temp/skin_07_1440_FH.mzML2468 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00006679266 1355 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932473 162923.0 206.549 1.42956 3 0.000366211 256.17 1 temp/skin_05_600_UB.mzML1355 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00006679654 202 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932417 27220.9 31.272 2.72962 4 0.000442505 162.112 1 temp/bld_plt1_04_600_1.mzML202 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00004719177 150 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932388 306307.0 22.0897 0.847344 2 0.000213623 252.109 1 temp/skin_10_240_FH.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010149160 2270 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932362 463844.0 348.343 0.0 9 0.0 600.468 1 temp/skin_03_90_OF.mzML2270 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013654421 1303 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.932343 811638.0 202.82 3.66422 7 0.0010376 283.169 1 temp/skin_07_0_OF.mzML1303 1 CCMSLIB00010149160 2103 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932294 243013.0 323.62 0.203292 9 0.00012207 600.468 1 temp/skin_02_720_FH.mzML2103 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010139346 1857 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932283 3386770.0 282.62 1.32298 5 0.000549316 415.212 1 temp/skin_11_480_FH.mzML1857 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00004719177 146 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932281 199905.0 21.8518 0.181574 2 4.57764e-05 252.109 1 temp/skin_07_30_UB.mzML146 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1305 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.932271 1064030.0 202.935 3.12537 8 0.00088501 283.169 1 temp/skin_01_480_FH.mzML1305 1 CCMSLIB00005738623 2060 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93227 324068.0 320.325 0.874329 10 0.000244141 279.232 1 temp/skin_09_60_OF.mzML2060 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719177 150 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932253 216160.0 22.3381 0.544721 2 0.000137329 252.109 1 temp/skin_07_120_FH.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1579 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93225 760677.0 243.042 3.55645 8 0.00100708 283.169 1 temp/skin_02_360_FH.mzML1579 1 CCMSLIB00010139352 1824 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932249 187749.0 284.61 1.76397 4 0.000732422 415.212 1 temp/bld_plt1_11_0_1.mzML1824 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00000221719 141 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932235 103486.0 20.7196 1.07541 4 0.000167847 156.077 1 temp/skin_10_120_OF.mzML141 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00003134732 2350 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932234 98805.2 363.967 1.72767 7 0.000518799 300.29 1 temp/skin_04_0_FH.mzML2350 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 1.0 544310 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) 3.0 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 CCMSLIB00010149160 2225 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932233 394728.0 348.225 0.0 10 0.0 600.468 1 temp/skin_08_240_UB.mzML2225 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003137232 217 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932228 77536.2 32.3363 6.62041 6 0.00120544 182.081 1 temp/skin_04_0_UB.mzML217 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00010139346 1822 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93221 2284630.0 282.108 0.514492 5 0.000213623 415.211 1 temp/skin_01_60_OF.mzML1822 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006565425 1312 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932208 177152.0 205.82 2.43659 15 0.00088501 363.217 1 temp/bld_plt1_11_30_1.mzML1312 1 Cortisol LC-ESI qTof Commercial Aldo Moreno Ulloa Aldo Moreno Ulloa M+H 363.216 362.209 1.0 50-23-7 5754 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O 1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 3.0 Positive GNPS-LIBRARY 363.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006565425 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932203 272219.0 22.6974 1.02892 3 0.000259399 252.109 1 temp/skin_01_30_OF.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010139352 1857 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932202 3187880.0 284.757 0.587991 4 0.000244141 415.211 1 temp/skin_11_90_UB.mzML1857 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013654421 1317 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.932199 1456000.0 202.44 2.47874 8 0.000701904 283.169 1 temp/skin_09_720_UB.mzML1317 1 CCMSLIB00005883947 428 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932192 94402.3 65.6499 64.4286 6 0.0132141 205.084 1 temp/skin_03_600_UB.mzML428 1 D-TRYPTOPHAN - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883947 CCMSLIB00000221719 215 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932173 57451.1 32.0851 0.0977645 3 1.52588e-05 156.077 1 temp/bld_plt2_05_120_1.mzML215 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00003135625 732 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932159 126672.0 111.773 1.0484 6 0.000305176 291.086 1 temp/skin_03_360_OF.mzML732 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013654421 1311 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.932153 1057760.0 202.42 2.69428 8 0.000762939 283.169 1 temp/skin_02_720_FH.mzML1311 1 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932151 345055.0 22.1145 0.0605246 4 1.52588e-05 252.109 1 temp/skin_11_360_FH.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003139975 163 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932136 56842.3 24.5346 15.6902 8 0.00328064 209.092 1 temp/bld_plt1_04_240_1.mzML163 1 Spectral Match to L-Kynurenine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 209.089 208.214 1.0 2922830 1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139975 CCMSLIB00005738623 2091 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932136 542285.0 320.995 1.31149 11 0.000366211 279.232 1 temp/skin_03_30_OF.mzML2091 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464135 96 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932125 173050.0 14.4939 3.64698 2 0.000671387 184.095 1 temp/bld_plt1_02_0_1.mzML96 1 L-CARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 184.094 161.105 1.0 6645-46-1 C[N+](C)(C)C[C@H](O)CC([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""" 1.0 Positive GNPS-MSMLS 184.094 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464135 CCMSLIB00006679469 628 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932098 71312.5 96.3026 1.18636 2 0.000213623 180.066 1 temp/bld_plt2_11_360_1.mzML628 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010150578 154 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932073 144467.0 22.9418 0.2798 3 6.10352e-05 218.139 1 temp/bld_plt1_07_600_1.mzML154 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00004719177 149 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932058 256372.0 22.1543 1.45259 2 0.000366211 252.109 1 temp/skin_08_30_OF.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932055 332991.0 22.128 0.968393 3 0.000244141 252.109 1 temp/skin_10_30_OF.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1315 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.932034 1554520.0 202.698 3.55645 8 0.00100708 283.169 1 temp/skin_02_360_FH.mzML1315 1 CCMSLIB00005435779 1178 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.932031 158408.0 181.556 4.47721 6 0.00131226 293.098 1 temp/bld_plt2_11_360_1.mzML1178 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1312 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.932008 2317480.0 201.556 2.69428 8 0.000762939 283.169 1 temp/skin_05_90_OF.mzML1312 1 CCMSLIB00010125870 2637 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931996 61231.0 418.393 2.0553 7 0.000549316 267.269 1 temp/bld_plt2_07_0_1.mzML2637 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00003136870 2235 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931964 110435.0 345.587 0.0 11 0.0 283.263 1 temp/skin_02_720_OF.mzML2235 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013654421 1301 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.931956 625047.0 202.51 2.2632 8 0.000640869 283.169 1 temp/skin_07_30_FH.mzML1301 1 CCMSLIB00005738623 2101 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931899 532708.0 320.672 0.765038 10 0.000213623 279.232 1 temp/skin_03_60_OF.mzML2101 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139352 1840 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931883 1843870.0 284.084 0.808488 4 0.000335693 415.211 1 temp/skin_09_1440_OF.mzML1840 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00000221719 97 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93188 3870840.0 14.3741 1.662 3 0.000259399 156.077 1 temp/skin_01_240_OF.mzML97 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00004719177 148 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931874 505108.0 21.7712 1.51311 2 0.00038147 252.109 1 temp/skin_11_480_UB.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010139346 1848 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931863 1476020.0 281.606 0.0734989 5 3.05176e-05 415.211 1 temp/skin_05_0_FH.mzML1848 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00004719178 152 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931859 289479.0 22.1802 1.02892 3 0.000259399 252.109 1 temp/skin_10_360_FH.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2047 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931853 294719.0 319.09 0.0 10 0.0 279.232 1 temp/skin_07_90_OF.mzML2047 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000221699 191 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931844 90576.8 29.5759 3.10066 5 0.000564575 182.081 1 temp/bld_plt2_07_720_1.mzML191 1 Massbank:PB000412 Tyrosine|2-amino-3-(4-hydroxyphenyl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 182.082 0.0 1.0 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) 3.0 Positive MASSBANK 182.082 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:CCMSLIB00000221699 CCMSLIB00010152594 2142 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931813 246567.0 339.57 1.0932 2 0.000305176 279.159 1 temp/bld_plt1_05_600_1.mzML2142 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1318 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.931794 483057.0 203.084 1.83211 7 0.000518799 283.169 1 temp/skin_08_720_UB.mzML1318 1 CCMSLIB00006679518 316 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931786 94168.4 49.1195 1.33916 5 0.000274658 205.097 1 temp/derm_000092379.mzML316 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005738623 2046 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931746 710258.0 319.644 0.765038 10 0.000213623 279.232 1 temp/skin_02_480_FH.mzML2046 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005758428 670 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931724 169519.0 107.337 3.25004 4 0.000946045 291.086 1 temp/skin_08_1440_UB.mzML670 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00010149160 2266 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931722 1021130.0 348.354 0.304938 11 0.000183105 600.468 1 temp/skin_08_600_UB.mzML2266 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006356283 1696 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93172 160253.0 262.391 83.3442 2 0.0147552 177.055 1 temp/skin_01_60_OF.mzML1696 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003135625 773 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931716 106062.0 123.924 1.15324 6 0.000335693 291.086 1 temp/skin_10_0_FH.mzML773 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9317 424685.0 21.8715 0.302623 3 7.62939e-05 252.109 1 temp/skin_03_90_UB.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010139352 1843 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931685 2796470.0 283.661 0.734989 4 0.000305176 415.211 1 temp/skin_03_240_FH.mzML1843 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006679657 209 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931662 53941.7 31.8747 0.488822 3 7.62939e-05 156.077 1 temp/bld_plt2_08_60_1.mzML209 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00000567923 2115 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931662 210540.0 328.114 0.759557 12 0.000213623 281.247 1 temp/skin_08_0_FH.mzML2115 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003135796 899 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93166 121945.0 137.754 0.562988 4 0.000152588 271.032 1 temp/skin_05_30_OF.mzML899 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003139779 109 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931646 1541880.0 16.1275 0.308126 5 6.10352e-05 198.085 1 temp/skin_07_360_OF.mzML109 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00005738623 2078 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931642 379501.0 319.632 0.109291 10 3.05176e-05 279.232 1 temp/skin_09_0_FH.mzML2078 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000221217 576 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931637 109841.0 88.5794 2.51616 4 0.000732422 291.086 1 temp/skin_03_0_FH.mzML576 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013654421 1576 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.931634 396687.0 242.274 2.15542 7 0.000610352 283.169 1 temp/skin_04_720_FH.mzML1576 1 CCMSLIB00010139352 1878 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931596 1884780.0 284.495 0.220497 3 9.15527e-05 415.211 1 temp/skin_11_90_FH.mzML1878 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013655151 117 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.931595 190356.0 17.4359 2.66113 7 0.00062561 235.093 1 temp/bld_plt2_09_90_1.mzML117 1 CCMSLIB00010125664 2216 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931592 99589.9 344.516 0.920407 10 0.000244141 265.253 1 temp/skin_07_90_UB.mzML2216 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00005738623 2093 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931577 518719.0 319.149 0.327873 9 9.15527e-05 279.232 1 temp/skin_07_360_UB.mzML2093 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005767848 1764 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931562 68350.8 275.71 0.95986 7 0.000274658 286.144 1 temp/skin_02_0_UB.mzML1764 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767848 CCMSLIB00010113123 2507 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931556 200399.0 388.434 1.88642 5 0.000549316 291.196 1 temp/skin_10_360_OF.mzML2507 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00005738623 2068 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931551 801168.0 319.047 0.0 11 0.0 279.232 1 temp/skin_10_480_FH.mzML2068 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679518 281 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931546 49246.7 42.9811 1.63675 5 0.000335693 205.097 1 temp/skin_02_360_OF.mzML281 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003136956 1861 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931545 213418.0 289.743 4.17143 4 0.00244141 585.271 1 temp/bld_plt2_09_240_1.mzML1861 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005738623 2069 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931529 426287.0 318.879 0.218582 10 6.10352e-05 279.232 1 temp/skin_07_720_UB.mzML2069 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679518 293 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931523 119512.0 44.41 1.85995 5 0.00038147 205.097 1 temp/skin_08_720_UB.mzML293 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1301 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.931513 1859280.0 201.949 2.47874 9 0.000701904 283.169 1 temp/skin_02_60_UB.mzML1301 1 CCMSLIB00010152594 2132 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931511 221442.0 340.77 1.74911 2 0.000488281 279.16 1 temp/bld_plt1_trep_10_120_T1.mzML2132 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00004719177 151 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931495 491544.0 22.193 0.242098 2 6.10352e-05 252.109 1 temp/skin_03_1440_FH.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00005738623 2051 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931469 405353.0 320.787 0.109291 11 3.05176e-05 279.232 1 temp/skin_01_600_FH.mzML2051 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931454 336590.0 22.2827 0.242098 3 6.10352e-05 252.109 1 temp/skin_11_120_UB.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003137464 2432 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931418 86965.7 388.124 1.81365 10 0.000488281 269.227 1 temp/bld_plt2_08_480_1.mzML2432 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00004719178 144 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931417 366444.0 21.3257 0.726295 3 0.000183105 252.109 1 temp/skin_04_480_FH.mzML144 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003136956 1850 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931395 218457.0 289.536 3.96285 4 0.00231934 585.271 1 temp/bld_plt2_02_120_1.mzML1850 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013654421 1572 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.931393 394783.0 242.496 1.5088 8 0.000427246 283.17 1 temp/skin_05_30_FH.mzML1572 1 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931383 302142.0 22.2504 0.726295 4 0.000183105 252.109 1 temp/skin_11_90_FH.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005435780 127 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931369 1697970.0 19.1741 2.80885 11 0.00088501 315.08 1 temp/bld_plt1_07_240_1.mzML127 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135498 606 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931345 200774.0 93.5859 0.832966 6 0.000244141 293.098 1 temp/bld_plt2_trep_07_120_T2.mzML606 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00006679518 292 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931331 115145.0 45.2075 1.93435 5 0.000396729 205.097 1 temp/skin_08_30_OF.mzML292 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135625 558 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931321 116992.0 87.0078 0.419362 7 0.00012207 291.086 1 temp/skin_10_720_OF.mzML558 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00000207571 1510 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93132 58174.2 237.249 0.952989 3 0.000183105 192.138 1 temp/skin_07_0_FH.mzML1510 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00006680083 1506 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93131 275740.0 232.645 0.719884 19 0.000335693 466.316 1 temp/bld_plt2_05_360_1.mzML1506 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038641 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680083 CCMSLIB00000567923 2471 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931308 284930.0 392.98 2.60419 12 0.000732422 281.248 1 temp/bld_plt1_05_480_1.mzML2471 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005435780 221 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931249 122459.0 33.7362 2.71199 11 0.000854492 315.08 1 temp/bld_plt1_05_60_1.mzML221 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005738623 2112 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931249 841950.0 318.999 1.09291 11 0.000305176 279.232 1 temp/skin_11_30_FH.mzML2112 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655151 219 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.931241 92426.5 33.7733 2.07698 7 0.000488281 235.092 1 temp/bld_plt1_10_360_1.mzML219 1 CCMSLIB00000221217 546 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931236 117180.0 84.2473 1.78228 4 0.000518799 291.086 1 temp/skin_03_60_UB.mzML546 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135625 902 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931226 119595.0 138.03 1.78229 6 0.000518799 291.087 1 temp/skin_02_720_UB.mzML902 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013654421 1333 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.931226 2358580.0 202.394 3.01759 9 0.000854492 283.169 1 temp/skin_03_90_UB.mzML1333 1 CCMSLIB00005435779 796 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931224 129194.0 121.735 4.16484 6 0.0012207 293.098 1 temp/bld_plt2_03_240_1.mzML796 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006120271 238 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931217 43931.5 36.7207 0.488822 3 7.62939e-05 156.077 1 temp/bld_plt1_trep_07_120_T2.mzML238 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120271 CCMSLIB00003138424 2027 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931211 61862.9 314.735 30.1875 3 0.00918579 304.3 1 temp/skin_01_480_UB.mzML2027 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005877199 1247 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931207 159295.0 191.681 2.48097 4 0.0010376 418.223 1 temp/bld_plt2_11_60_1.mzML1247 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00010139346 1802 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931201 179411.0 284.822 1.61698 4 0.000671387 415.212 1 temp/bld_plt1_10_120_1.mzML1802 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013654421 1286 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.931192 1648830.0 202.827 2.90982 8 0.000823975 283.169 1 temp/skin_01_1440_FH.mzML1286 1 CCMSLIB00010124262 2580 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931181 138994.0 409.02 7.82564 11 0.00177002 226.18 1 temp/derm_000092383.mzML2580 1 VITAMIN K1 CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1.0 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3.0 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124262 CCMSLIB00004719178 153 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931176 302035.0 22.6994 0.786819 3 0.000198364 252.109 1 temp/skin_11_360_UB.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931174 215605.0 22.0121 0.786819 4 0.000198364 252.109 1 temp/skin_02_120_FH.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1315 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.931166 552224.0 203.163 3.44868 8 0.000976562 283.169 1 temp/skin_10_360_OF.mzML1315 1 CCMSLIB00006366909 907 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931161 82672.3 141.909 12.371 5 0.00360107 291.086 1 temp/skin_07_30_FH.mzML907 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005736064 2464 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93115 193816.0 394.203 3.03823 12 0.000854492 281.248 1 temp/bld_plt2_10_30_1.mzML2464 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00006675282 139 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931135 1187950.0 20.7434 1.29565 2 0.000335693 259.092 1 temp/skin_10_720_OF.mzML139 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00010145118 1099 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931127 125423.0 167.753 1.77005 6 0.000518799 293.098 1 temp/bld_plt2_11_240_1.mzML1099 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435779 1171 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931098 216290.0 181.064 4.58133 7 0.00134277 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML1171 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2360 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931097 115395.0 363.71 2.33743 8 0.000701904 300.29 1 temp/skin_09_720_OF.mzML2360 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 1.0 544310 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) 3.0 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 CCMSLIB00005435513 1488 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931092 196834.0 232.874 1.17799 19 0.000549316 466.317 1 temp/bld_plt2_04_360_1.mzML1488 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00013654421 1585 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.931088 630429.0 242.893 1.61657 8 0.000457764 283.17 1 temp/skin_04_0_UB.mzML1585 1 CCMSLIB00006679971 591 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931084 97990.1 91.2295 1.15324 7 0.000335693 291.086 1 temp/skin_08_600_FH.mzML591 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00013654421 1596 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.931053 950805.0 242.615 3.55645 8 0.00100708 283.169 1 temp/skin_11_720_UB.mzML1596 1 CCMSLIB00005435779 781 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93104 161339.0 120.075 3.74836 6 0.00109863 293.098 1 temp/bld_plt2_07_480_1.mzML781 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1310 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.931038 716297.0 202.922 3.34091 7 0.000946045 283.169 1 temp/skin_04_240_FH.mzML1310 1 CCMSLIB00013654421 1322 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93103 758889.0 203.39 3.44868 7 0.000976562 283.169 1 temp/skin_07_240_UB.mzML1322 1 CCMSLIB00000207587 1950 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931029 97343.4 301.648 0.0666073 2 1.52588e-05 229.086 1 temp/skin_10_30_UB.mzML1950 1 Massbank:EA023003 Benzophenone-3|2-Hydroxy-4-methoxybenzophenone|(2-hydroxy-4-methoxy-phenyl)-phenyl-methanone ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 229.086 0.0 1.0 131-57-7 c1(C(c2ccccc2)=O)c(cc(OC)cc1)O 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207587 CCMSLIB00006675282 143 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931028 2427860.0 20.8977 1.64901 2 0.000427246 259.092 1 temp/skin_07_360_UB.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00013654421 1326 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.931026 930205.0 203.757 3.34091 7 0.000946045 283.169 1 temp/skin_05_120_UB.mzML1326 1 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931025 417935.0 22.1005 1.02892 4 0.000259399 252.109 1 temp/skin_07_240_FH.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2067 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931011 305345.0 318.803 0.109291 9 3.05176e-05 279.232 1 temp/skin_09_480_UB.mzML2067 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006416634 128 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.931008 156569.0 19.1627 22.6511 2 0.006073 268.104 1 temp/skin_05_1440_UB.mzML128 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00000221719 236 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930998 81954.8 35.1281 1.17317 3 0.000183105 156.077 1 temp/skin_05_720_UB.mzML236 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00004719178 159 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930981 327918.0 23.1124 1.45259 3 0.000366211 252.109 1 temp/skin_09_90_OF_20200811221253.mzML159 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1322 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930965 1104490.0 202.593 2.90982 8 0.000823975 283.169 1 temp/skin_05_30_OF.mzML1322 1 CCMSLIB00006366826 915 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930959 109475.0 138.949 12.6855 6 0.00369263 291.086 1 temp/skin_03_600_OF.mzML915 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00006678666 308 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930948 83439.0 47.2836 0.669581 6 0.000137329 205.097 1 temp/skin_08_1440_OF.mzML308 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00003134732 2336 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930925 128912.0 362.035 2.54068 6 0.000762939 300.29 1 temp/skin_02_60_UB.mzML2336 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 1.0 544310 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) 3.0 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 CCMSLIB00013654421 1596 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930924 979959.0 242.957 2.58651 8 0.000732422 283.169 1 temp/skin_11_120_OF.mzML1596 1 CCMSLIB00005720266 2480 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930904 270744.0 385.316 2.20082 3 0.000640869 291.196 1 temp/skin_10_30_FH.mzML2480 1 Octinoxate LC-ESI Orbitrap Commercial Daniel Petras Ralph Torres M+H 291.195 291.195 1.0 CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720266 CCMSLIB00013655151 217 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930903 111455.0 33.3352 2.07698 8 0.000488281 235.092 1 temp/bld_plt1_02_600_1.mzML217 1 CCMSLIB00000221719 96 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930901 2912650.0 14.2127 1.662 3 0.000259399 156.077 1 temp/skin_01_1440_OF.mzML96 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00004719178 154 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9309 502799.0 22.3355 0.544721 3 0.000137329 252.109 1 temp/skin_03_480_UB.mzML154 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930883 349308.0 15.8769 1.83889 2 0.000671387 365.106 1 temp/skin_07_240_FH.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00000207571 1528 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930877 37168.9 237.791 1.74715 2 0.000335693 192.138 1 temp/skin_07_90_OF.mzML1528 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00013654421 1596 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93083 745679.0 242.776 2.47874 8 0.000701904 283.169 1 temp/skin_03_600_OF.mzML1596 1 CCMSLIB00004719178 153 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930815 427880.0 22.6991 1.02892 3 0.000259399 252.109 1 temp/skin_03_720_UB.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003135625 890 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930805 134618.0 139.875 0.943564 6 0.000274658 291.086 1 temp/skin_01_720_UB.mzML890 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010122949 285 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930799 97678.8 43.3381 1.85055 7 0.00038147 206.139 1 temp/skin_04_60_FH.mzML285 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00013654421 1553 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93078 447770.0 242.884 3.23314 7 0.000915527 283.169 1 temp/skin_04_60_OF.mzML1553 1 CCMSLIB00013654421 1315 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930757 1960650.0 202.246 2.80205 8 0.000793457 283.169 1 temp/skin_03_0_FH.mzML1315 1 CCMSLIB00013654421 1322 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930725 2789820.0 202.077 3.01759 9 0.000854492 283.169 1 temp/skin_11_600_UB.mzML1322 1 CCMSLIB00006675282 143 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930694 1506440.0 21.3679 1.53123 2 0.000396729 259.092 1 temp/skin_11_480_OF.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00005435780 201 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930688 105556.0 30.5674 2.71199 9 0.000854492 315.08 1 temp/bld_plt1_10_1440_1.mzML201 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013654421 1304 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930684 2507190.0 202.158 2.69428 9 0.000762939 283.169 1 temp/skin_01_60_OF.mzML1304 1 CCMSLIB00003140041 133 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930684 87346.5 19.3679 3.66085 8 0.00119019 325.113 1 temp/skin_01_1440_UB.mzML133 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00010152594 2149 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930683 168951.0 339.434 0.327959 2 9.15527e-05 279.159 1 temp/bld_plt2_03_120_1.mzML2149 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1589 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930655 781798.0 241.699 1.40103 9 0.000396729 283.17 1 temp/skin_11_480_FH.mzML1589 1 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930654 430540.0 21.9161 0.605246 3 0.000152588 252.109 1 temp/skin_10_60_FH.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1552 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930653 976449.0 242.85 2.90982 8 0.000823975 283.169 1 temp/skin_02_0_UB.mzML1552 1 CCMSLIB00010145118 985 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930652 110108.0 151.225 1.24945 5 0.000366211 293.098 1 temp/bld_plt2_05_30_1.mzML985 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00004719177 144 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930639 293035.0 21.3387 0.0605246 2 1.52588e-05 252.109 1 temp/skin_01_240_UB.mzML144 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010145054 126 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930637 144184.0 18.6831 0.269126 5 4.57764e-05 170.092 1 temp/bld_plt2_01_1440_1.mzML126 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00005435779 998 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930637 83349.8 152.451 4.68545 6 0.00137329 293.098 1 temp/bld_plt2_09_240_1.mzML998 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678666 279 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930636 85451.2 42.9142 2.08314 6 0.000427246 205.097 1 temp/bld_plt1_trep_10_120_T2.mzML279 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00004719177 152 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930609 235888.0 22.4145 0.363147 2 9.15527e-05 252.109 1 temp/skin_10_1440_UB.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00006679657 187 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930604 64301.0 28.6317 0.0 3 0.0 156.077 1 temp/bld_plt2_trep_09_120_T2.mzML187 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003136069 155 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930554 64922.6 23.4855 1.38655 8 0.000289917 209.092 1 temp/bld_plt2_trep_10_120_T2.mzML155 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00003139723 2471 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930542 163437.0 383.589 2.45189 6 0.000762939 311.165 1 temp/skin_10_120_FH.mzML2471 1 Spectral Match to Avobenzone from NIST14 LC-ESI qTof Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt M+H 311.164 0.0 1.0 70356091 O=C(CC(c1ccc(OC)cc1)=O)c2ccc(C(C)(C)C)cc2 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 3.0 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:CCMSLIB00003139723 CCMSLIB00003134732 2328 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930534 79432.6 363.575 2.13417 7 0.000640869 300.29 1 temp/skin_08_1440_UB.mzML2328 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 1.0 544310 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) 3.0 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 CCMSLIB00010119903 521 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93053 81903.4 80.7044 1.61006 3 0.000289917 180.066 1 temp/bld_plt1_02_0_1.mzML521 1 Hippuric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 180.066 0.0 1.0 O=C(O)CN=C(O)c1ccccc1 """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 Positive BERKELEY-LAB 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119903 CCMSLIB00013654421 1593 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930515 400354.0 244.527 3.01759 8 0.000854492 283.169 1 temp/skin_04_60_FH.mzML1593 1 CCMSLIB00010114542 2582 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930483 50248.7 412.555 0.685101 6 0.000183105 267.268 1 temp/bld_plt1_04_240_1.mzML2582 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00010139346 1897 ccms_peak/raw_data/skin_blank_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930475 210620.0 281.912 0.514492 6 0.000213623 415.211 1 temp/skin_blank_02.mzML1897 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679971 891 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930468 113356.0 140.51 0.943564 7 0.000274658 291.086 1 temp/skin_08_480_OF.mzML891 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00013654421 1589 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930466 516831.0 242.929 1.07771 9 0.000305176 283.17 1 temp/skin_01_480_OF.mzML1589 1 CCMSLIB00013654421 1311 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930447 1770370.0 202.304 2.37097 7 0.000671387 283.169 1 temp/skin_08_600_FH.mzML1311 1 CCMSLIB00013654421 1570 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930446 536392.0 242.87 3.55645 7 0.00100708 283.169 1 temp/skin_10_30_FH.mzML1570 1 CCMSLIB00004719178 153 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930429 231992.0 22.4291 0.0605246 4 1.52588e-05 252.109 1 temp/skin_05_30_FH.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00000221715 304 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930414 25291.8 46.4085 5.66367 5 0.000991821 175.119 1 temp/skin_02_1440_UB.mzML304 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00004719177 153 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930414 222897.0 22.8413 0.786819 2 0.000198364 252.109 1 temp/skin_03_90_OF.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1334 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930384 339729.0 203.155 3.34091 8 0.000946045 283.169 1 temp/skin_03_0_UB.mzML1334 1 CCMSLIB00013654421 1597 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930383 766381.0 242.886 3.12537 7 0.00088501 283.169 1 temp/skin_03_720_OF.mzML1597 1 CCMSLIB00003139536 1482 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930377 248524.0 232.732 0.916216 16 0.000427246 466.316 1 temp/bld_plt2_09_480_1.mzML1482 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00005736064 2482 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930369 226994.0 393.566 2.49569 12 0.000701904 281.248 1 temp/bld_plt1_09_120_1.mzML2482 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013654421 1303 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93036 1169790.0 202.839 3.77199 7 0.00106812 283.169 1 temp/skin_10_720_FH.mzML1303 1 CCMSLIB00003138424 2046 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93036 124238.0 314.092 29.9869 3 0.00912476 304.3 1 temp/skin_09_720_UB.mzML2046 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006115153 911 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930356 96732.3 139.609 1.67745 7 0.000488281 291.086 1 temp/skin_11_600_UB.mzML911 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00010148019 1914 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930324 130858.0 294.837 0.406509 8 0.00012207 300.29 1 temp/skin_04_720_UB.mzML1914 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010125664 2610 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930322 69398.2 414.011 0.230102 9 6.10352e-05 265.253 1 temp/bld_plt1_10_600_1.mzML2610 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013654421 1324 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930318 1186430.0 202.802 4.09531 8 0.00115967 283.169 1 temp/skin_09_720_OF.mzML1324 1 CCMSLIB00006366909 646 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930311 125410.0 99.0939 13.8387 5 0.00402832 291.086 1 temp/skin_09_0_FH.mzML646 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013654421 1587 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930303 517205.0 243.684 2.47874 8 0.000701904 283.169 1 temp/skin_08_600_UB.mzML1587 1 CCMSLIB00013654421 1292 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930296 1332310.0 202.243 3.44868 7 0.000976562 283.169 1 temp/skin_04_30_OF.mzML1292 1 CCMSLIB00013654421 1573 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930295 483122.0 244.291 3.34091 7 0.000946045 283.169 1 temp/skin_10_720_FH.mzML1573 1 CCMSLIB00004719177 145 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930292 415383.0 21.3875 1.02892 2 0.000259399 252.109 1 temp/skin_11_30_FH.mzML145 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00004719178 146 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930291 239522.0 22.0931 0.363147 3 9.15527e-05 252.109 1 temp/skin_01_1440_FH.mzML146 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930276 347750.0 22.1094 1.08944 3 0.000274658 252.109 1 temp/skin_10_720_UB.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719178 146 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930266 336680.0 21.7357 0.423672 4 0.000106812 252.109 1 temp/skin_01_90_FH.mzML146 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2358 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930261 440828.0 373.469 0.874329 11 0.000244141 279.232 1 temp/bld_plt2_03_120_1.mzML2358 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136000 219 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93026 94450.7 32.5943 0.086647 5 1.52588e-05 176.103 1 temp/skin_09_60_OF.mzML219 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00013654421 1303 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930255 1871430.0 202.236 2.2632 8 0.000640869 283.169 1 temp/skin_08_240_FH.mzML1303 1 CCMSLIB00004719178 144 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930253 447749.0 21.5291 0.181574 4 4.57764e-05 252.109 1 temp/skin_03_1440_OF.mzML144 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005436240 101 ccms_peak/raw_data/skin_blank_17.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930251 198844.0 15.3778 1.33737 2 0.000488281 365.105 1 temp/skin_blank_17.mzML101 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013654421 1305 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930248 597201.0 202.822 2.37097 7 0.000671387 283.169 1 temp/skin_02_90_OF.mzML1305 1 CCMSLIB00000221719 138 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930244 119114.0 20.4713 0.488822 4 7.62939e-05 156.077 1 temp/skin_09_1440_UB.mzML138 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00000223785 1332 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930231 168025.0 206.213 0.714781 2 0.000183105 256.17 1 temp/skin_07_240_FH.mzML1332 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00010111124 705 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93023 114329.0 111.925 1.78229 7 0.000518799 291.087 1 temp/skin_07_90_FH.mzML705 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00013654421 1559 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930229 551615.0 242.094 0.754399 7 0.000213623 283.17 1 temp/skin_01_480_UB.mzML1559 1 CCMSLIB00006366909 708 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930222 118070.0 112.585 13.2097 5 0.00384521 291.086 1 temp/skin_07_60_FH.mzML708 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013654421 1306 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930218 1498600.0 202.591 3.34091 8 0.000946045 283.169 1 temp/skin_10_1440_UB.mzML1306 1 CCMSLIB00010139346 1827 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930216 1096390.0 282.486 0.293996 5 0.00012207 415.211 1 temp/skin_05_30_UB.mzML1827 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003137464 2440 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930215 265065.0 388.133 1.81365 10 0.000488281 269.227 1 temp/bld_plt1_05_480_1.mzML2440 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00006366909 887 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930212 72491.1 137.552 13.7339 5 0.0039978 291.086 1 temp/skin_05_30_FH.mzML887 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010139352 1889 ccms_peak/raw_data/skin_blank_28.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930194 112544.0 281.519 2.05797 3 0.000854492 415.212 1 temp/skin_blank_28.mzML1889 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010150578 151 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930189 81631.1 22.5733 1.399 4 0.000305176 218.139 1 temp/bld_plt1_trep_10_120_T3.mzML151 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006679518 275 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930176 62376.5 41.9551 1.71115 5 0.000350952 205.097 1 temp/skin_08_360_UB.mzML275 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006356283 1656 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930164 109081.0 262.91 83.7751 2 0.0148315 177.055 1 temp/bld_plt1_04_240_1.mzML1656 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005435779 1081 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93016 93647.3 166.896 4.47721 6 0.00131226 293.098 1 temp/bld_plt2_03_60_1.mzML1081 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136025 1952 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.93016 79730.3 313.275 2.50719 3 0.000762939 304.3 1 temp/bld_plt1_10_0_1.mzML1952 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00000221371 217 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930146 88838.3 32.4718 2.43957 4 0.000366211 150.113 1 temp/skin_10_0_OF.mzML217 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005435780 110 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930135 817320.0 16.5418 3.97113 12 0.00125122 315.08 1 temp/bld_plt2_05_90_1.mzML110 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013654421 1578 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930131 385177.0 242.375 1.29325 7 0.000366211 283.17 1 temp/skin_05_720_UB.mzML1578 1 CCMSLIB00003138424 1982 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930131 83846.6 313.032 30.2878 3 0.00921631 304.3 1 temp/bld_plt1_03_90_1.mzML1982 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010150578 154 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930071 76140.2 22.9102 0.979299 4 0.000213623 218.139 1 temp/bld_plt2_03_1440_1.mzML154 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00005435779 1284 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930067 80570.6 199.295 4.37309 6 0.00128174 293.098 1 temp/bld_plt2_02_1440_1.mzML1284 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1599 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.93006 968407.0 242.804 3.23314 9 0.000915527 283.169 1 temp/skin_11_480_OF.mzML1599 1 CCMSLIB00013654421 1579 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930055 1143450.0 243.075 2.58651 8 0.000732422 283.169 1 temp/skin_07_360_OF.mzML1579 1 CCMSLIB00010133244 141 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930041 74054.8 20.7876 0.259593 8 6.10352e-05 235.119 1 temp/skin_01_600_FH.mzML141 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010150578 154 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930031 129726.0 22.3067 1.18915 4 0.000259399 218.139 1 temp/bld_plt2_02_30_1.mzML154 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006366909 552 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930024 90026.0 83.5518 13.2097 5 0.00384521 291.086 1 temp/skin_11_1440_UB.mzML552 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006679518 285 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.930022 86539.9 44.0448 1.56236 5 0.000320435 205.097 1 temp/bld_plt2_08_480_1.mzML285 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1587 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.930003 739704.0 242.669 2.2632 8 0.000640869 283.169 1 temp/skin_03_360_FH.mzML1587 1 CCMSLIB00003139700 2452 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929995 170288.0 383.598 0.196151 7 6.10352e-05 311.164 1 temp/skin_08_0_OF.mzML2452 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 1.0 70356091 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 3.0 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 CCMSLIB00013654421 1305 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929978 875940.0 202.656 2.80205 7 0.000793457 283.169 1 temp/skin_08_480_FH.mzML1305 1 CCMSLIB00000207571 1510 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929954 65927.2 236.597 2.70014 3 0.000518799 192.139 1 temp/bld_plt1_04_600_1.mzML1510 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00005435513 1502 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929951 152293.0 232.446 0.588996 18 0.000274658 466.316 1 temp/bld_plt2_trep_10_120_T3.mzML1502 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00005883630 144 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929944 176778.0 21.3741 1.53458 5 0.000259399 169.036 1 temp/bld_plt2_08_60_1.mzML144 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00004719177 153 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929943 173306.0 22.4499 1.33154 2 0.000335693 252.109 1 temp/skin_09_720_UB.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00000207571 1550 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929941 47756.2 238.202 1.35007 2 0.000259399 192.138 1 temp/skin_07_240_UB.mzML1550 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00010139346 1900 ccms_peak/raw_data/skin_blank_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929928 210468.0 281.45 0.514492 5 0.000213623 415.211 1 temp/skin_blank_05.mzML1900 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013654421 1573 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929928 1152120.0 242.958 3.23314 9 0.000915527 283.169 1 temp/skin_07_360_FH.mzML1573 1 CCMSLIB00013654421 1585 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929885 1033370.0 242.549 2.2632 8 0.000640869 283.169 1 temp/skin_05_480_UB.mzML1585 1 CCMSLIB00005435779 1186 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929882 121556.0 184.578 4.78957 6 0.00140381 293.098 1 temp/bld_plt2_10_30_1.mzML1186 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005738623 2086 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929861 322230.0 319.061 0.218582 11 6.10352e-05 279.232 1 temp/skin_09_30_FH.mzML2086 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1320 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929848 576169.0 202.985 3.44868 7 0.000976562 283.169 1 temp/skin_03_30_OF.mzML1320 1 CCMSLIB00003138424 2024 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929848 121500.0 312.516 29.3852 3 0.00894165 304.3 1 temp/derm_000092450.mzML2024 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135796 904 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929847 111084.0 138.487 0.337793 3 9.15527e-05 271.032 1 temp/bld_plt1_10_600_1.mzML904 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000207574 1519 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929838 21369.4 238.243 3.89137 3 0.000747681 192.139 1 temp/bld_plt2_02_360_1.mzML1519 1 Massbank:EA021304 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207574 CCMSLIB00006679518 273 ccms_peak/raw_data/skin_09_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929831 129698.0 41.6162 1.63675 5 0.000335693 205.097 1 temp/skin_09_90_OF.mzML273 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006416634 128 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92983 194401.0 19.0007 22.4235 2 0.00601196 268.104 1 temp/skin_11_60_OF.mzML128 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00010139346 1830 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929829 4170300.0 284.456 0.514492 5 0.000213623 415.211 1 temp/skin_02_1440_FH.mzML1830 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135625 702 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929822 121890.0 110.326 0.838723 6 0.000244141 291.086 1 temp/skin_07_0_OF.mzML702 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00004719178 154 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929816 300521.0 22.6487 1.08944 3 0.000274658 252.109 1 temp/skin_10_90_UB.mzML154 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1305 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929795 428106.0 203.172 3.44868 7 0.000976562 283.169 1 temp/skin_07_90_OF.mzML1305 1 CCMSLIB00013654421 1561 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929787 1251050.0 242.965 3.23314 8 0.000915527 283.169 1 temp/skin_08_480_OF.mzML1561 1 CCMSLIB00013654421 1327 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929782 737634.0 203.069 2.90982 7 0.000823975 283.169 1 temp/skin_03_120_UB.mzML1327 1 CCMSLIB00003135625 885 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929777 100479.0 141.439 0.838723 6 0.000244141 291.086 1 temp/skin_10_0_FH.mzML885 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013654421 1550 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929757 412533.0 242.521 1.07771 7 0.000305176 283.17 1 temp/skin_05_720_FH.mzML1550 1 CCMSLIB00003135796 934 ccms_peak/raw_data/skin_blank_27.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929742 73949.1 138.189 0.112598 4 3.05176e-05 271.032 1 temp/skin_blank_27.mzML934 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679897 1754 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92974 111137.0 276.997 1.07327 12 0.000366211 341.211 1 temp/bld_plt1_03_360_1.mzML1754 1 CANRENONE ESI Orbitrap isolated MoNA MoNA:MoNA037485 M+H 341.211 0.0 1.0 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""" 3.0 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:CCMSLIB00006679897 CCMSLIB00010113123 2494 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929726 174060.0 385.782 1.88642 5 0.000549316 291.196 1 temp/skin_10_360_FH.mzML2494 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00003135625 625 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929714 124590.0 97.7121 0.524202 6 0.000152588 291.086 1 temp/skin_07_240_OF.mzML625 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003136870 2589 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929697 193240.0 414.353 1.29283 11 0.000366211 283.263 1 temp/bld_plt1_02_480_1.mzML2589 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00004719177 139 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929692 170349.0 20.8558 0.181574 2 4.57764e-05 252.109 1 temp/skin_07_480_FH.mzML139 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003134529 1681 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92968 109324.0 262.439 0.416483 6 0.00012207 293.098 1 temp/bld_plt1_02_90_1.mzML1681 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00010150578 151 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929671 91324.1 22.7408 1.04925 3 0.000228882 218.139 1 temp/bld_plt1_07_240_1.mzML151 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654421 1580 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929656 456869.0 242.879 1.40103 8 0.000396729 283.17 1 temp/skin_05_120_FH.mzML1580 1 CCMSLIB00010139346 1839 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929649 3157860.0 282.246 0.955486 5 0.000396729 415.212 1 temp/skin_04_480_UB.mzML1839 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010145118 1379 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929638 107103.0 215.558 0.832966 5 0.000244141 293.098 1 temp/bld_plt2_08_480_1.mzML1379 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010139346 1806 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929633 1450700.0 282.386 0.881987 5 0.000366211 415.212 1 temp/skin_05_720_FH.mzML1806 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010152594 2129 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929625 305716.0 338.959 0.874557 2 0.000244141 279.159 1 temp/bld_plt1_05_1440_1.mzML2129 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135871 1523 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929608 97096.5 236.683 1.90598 5 0.000366211 192.138 1 temp/skin_01_480_UB.mzML1523 1 Spectral Match to Diethyltoluamide from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 192.138 0.0 1.0 134623 3.0 Positive GNPS-NIST14-MATCHES 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135871 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929607 357930.0 21.886 0.121049 3 3.05176e-05 252.109 1 temp/skin_04_480_OF.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005435779 808 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929605 158137.0 123.447 4.26896 7 0.00125122 293.098 1 temp/bld_plt2_02_1440_1.mzML808 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006356283 1638 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929602 92129.8 263.413 84.1199 2 0.0148926 177.055 1 temp/bld_plt1_02_480_1.mzML1638 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00013654421 1576 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929594 816444.0 242.548 0.969941 7 0.000274658 283.17 1 temp/skin_05_0_UB.mzML1576 1 CCMSLIB00004719178 156 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929591 307536.0 22.7163 1.14997 4 0.000289917 252.109 1 temp/skin_05_0_FH.mzML156 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719177 144 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929583 315810.0 21.6088 0.605246 2 0.000152588 252.109 1 temp/skin_11_0_UB.mzML144 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00005435780 115 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929561 732762.0 17.1161 4.45542 12 0.00140381 315.08 1 temp/bld_plt2_02_120_1.mzML115 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013654421 1298 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929549 1260330.0 203.389 2.90982 9 0.000823975 283.169 1 temp/skin_01_720_FH.mzML1298 1 CCMSLIB00013654421 1568 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929543 1033560.0 243.117 2.15542 8 0.000610352 283.169 1 temp/skin_10_30_UB.mzML1568 1 CCMSLIB00005738623 2046 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929536 373851.0 319.659 0.218582 10 6.10352e-05 279.232 1 temp/skin_08_240_OF.mzML2046 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005883630 145 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929528 258816.0 21.1656 1.1735 5 0.000198364 169.036 1 temp/bld_plt1_trep_09_120_T1.mzML145 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00004719177 153 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929518 198896.0 22.4925 0.968393 3 0.000244141 252.109 1 temp/skin_08_60_OF.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00005435779 1653 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929511 152428.0 258.539 3.01951 7 0.00088501 293.098 1 temp/bld_plt1_10_600_1.mzML1653 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1320 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.92951 2257060.0 202.224 3.01759 8 0.000854492 283.169 1 temp/skin_10_360_FH.mzML1320 1 CCMSLIB00005738623 2050 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929485 428074.0 320.038 0.109291 10 3.05176e-05 279.232 1 temp/skin_07_480_FH.mzML2050 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 155 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92948 285039.0 22.4215 0.484197 3 0.00012207 252.109 1 temp/skin_03_240_UB.mzML155 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006366909 529 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92947 97272.9 80.2153 12.371 5 0.00360107 291.086 1 temp/skin_11_240_FH.mzML529 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929469 449631.0 22.2296 1.33154 3 0.000335693 252.109 1 temp/skin_01_60_UB.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003138424 2033 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929455 76992.6 315.417 28.8837 3 0.00878906 304.3 1 temp/skin_08_0_FH.mzML2033 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135498 1443 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929435 171503.0 227.599 0.728845 5 0.000213623 293.098 1 temp/bld_plt1_01_120_1.mzML1443 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00003137498 105 ccms_peak/raw_data/derm_000092381.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929435 211686.0 15.6127 0.0 8 0.0 175.119 1 temp/derm_000092381.mzML105 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00006416634 131 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929397 155098.0 19.2626 22.3097 2 0.00598145 268.104 1 temp/skin_05_120_FH.mzML131 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929394 379311.0 21.8133 0.181574 3 4.57764e-05 252.109 1 temp/skin_11_120_OF.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006675282 147 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929393 1136160.0 21.8037 2.00237 2 0.000518799 259.093 1 temp/skin_11_360_UB.mzML147 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00013654421 1559 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929376 727586.0 242.946 3.23314 8 0.000915527 283.169 1 temp/skin_01_360_UB.mzML1559 1 CCMSLIB00005435780 130 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929373 1352570.0 19.5204 2.71199 11 0.000854492 315.08 1 temp/bld_plt1_01_720_1.mzML130 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00000223091 902 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92937 73386.5 137.639 2.93552 4 0.000854492 291.086 1 temp/skin_05_90_UB.mzML902 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929351 212620.0 22.3367 0.544721 3 0.000137329 252.109 1 temp/skin_08_480_FH.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005435780 218 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929349 157462.0 33.6039 2.80885 9 0.00088501 315.08 1 temp/bld_plt1_trep_10_120_T1.mzML218 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005435779 980 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929348 82929.9 150.115 4.58133 6 0.00134277 293.098 1 temp/bld_plt2_trep_10_120_T1.mzML980 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1298 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929346 2159240.0 202.346 2.2632 8 0.000640869 283.169 1 temp/skin_01_480_UB.mzML1298 1 CCMSLIB00005435780 198 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929343 124898.0 31.1873 2.51828 9 0.000793457 315.08 1 temp/bld_plt1_03_90_1.mzML198 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013654421 1597 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929286 1085210.0 242.803 2.69428 8 0.000762939 283.169 1 temp/skin_11_360_OF.mzML1597 1 CCMSLIB00013654421 1294 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929277 1505740.0 202.866 2.47874 8 0.000701904 283.169 1 temp/skin_10_90_UB.mzML1294 1 CCMSLIB00013655151 219 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929277 95983.2 33.6045 2.20679 7 0.000518799 235.093 1 temp/bld_plt1_10_1440_1.mzML219 1 CCMSLIB00000223089 927 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929273 54655.0 144.61 1.46776 5 0.000427246 291.087 1 temp/skin_07_600_OF.mzML927 1 Massbank:PR100262 (+)-Catechin|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 154-23-4 Oc(c3)c(O)cc(c3)[C@@H](O1)[C@@H](O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223089 CCMSLIB00010125870 2605 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929272 44015.8 413.13 2.51204 7 0.000671387 267.269 1 temp/bld_plt2_05_0_1.mzML2605 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00005435515 1475 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929272 130916.0 232.704 1.84398 16 0.000793457 430.296 1 temp/bld_plt2_10_30_1.mzML1475 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00000221719 98 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929261 3881740.0 14.7678 0.782116 3 0.00012207 156.077 1 temp/skin_01_720_UB.mzML98 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00003135625 716 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929253 102079.0 112.72 1.0484 6 0.000305176 291.086 1 temp/skin_02_60_FH.mzML716 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005883630 140 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929215 251888.0 21.2251 1.80539 5 0.000305176 169.036 1 temp/bld_plt1_01_120_1.mzML140 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010125870 2635 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929211 77280.6 418.458 2.16949 7 0.000579834 267.269 1 temp/bld_plt2_04_1440_1.mzML2635 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00013654421 1293 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929204 1010270.0 202.226 2.58651 7 0.000732422 283.169 1 temp/skin_09_90_UB.mzML1293 1 CCMSLIB00006679469 532 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929202 70973.1 81.9193 1.94902 2 0.000350952 180.066 1 temp/bld_plt1_09_60_1.mzML532 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00006675282 142 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929201 2445060.0 20.9278 1.41344 2 0.000366211 259.092 1 temp/skin_05_30_UB.mzML142 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00005435779 1665 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9292 85190.1 258.4 3.22775 6 0.000946045 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML1665 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135498 1738 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929157 111762.0 273.124 0.416483 6 0.00012207 293.098 1 temp/bld_plt1_11_480_1.mzML1738 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00006679518 269 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929151 52873.3 42.0687 1.26476 5 0.000259399 205.097 1 temp/bld_plt1_03_480_1.mzML269 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1588 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929136 535124.0 242.866 2.15542 8 0.000610352 283.169 1 temp/skin_03_90_OF.mzML1588 1 CCMSLIB00010139352 1799 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929134 166648.0 285.19 1.54348 2 0.000640869 415.212 1 temp/bld_plt2_09_480_1.mzML1799 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929113 448759.0 21.8632 0.0605246 3 1.52588e-05 252.109 1 temp/skin_03_360_FH.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929112 260605.0 21.7282 0.66577 3 0.000167847 252.109 1 temp/skin_01_720_OF.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2100 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929109 625256.0 319.99 0.109291 9 3.05176e-05 279.232 1 temp/skin_11_120_OF.mzML2100 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929105 335915.0 21.7058 1.08944 3 0.000274658 252.109 1 temp/skin_10_600_FH.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006679518 289 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929104 99158.3 44.9802 0.446387 5 9.15527e-05 205.097 1 temp/skin_08_90_FH.mzML289 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1307 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929103 1195170.0 202.389 3.01759 7 0.000854492 283.169 1 temp/skin_10_240_FH.mzML1307 1 CCMSLIB00006679518 294 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929097 120261.0 44.3641 1.04157 5 0.000213623 205.097 1 temp/skin_10_480_UB.mzML294 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003139023 293 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929088 98629.0 45.7563 0.967173 6 0.000198364 205.097 1 temp/skin_01_360_FH.mzML293 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00006678727 801 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929086 121674.0 121.276 1.95537 2 0.00038147 195.088 1 temp/skin_03_1440_UB.mzML801 1 CAFFEINE ESI Orbitrap isolated MoNA MoNA:MoNA037382 M+H 195.088 0.0 1.0 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""" 3.0 positive MONA 195.088 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678727 CCMSLIB00006679654 207 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929085 33842.5 31.5502 4.1415 4 0.000671387 162.113 1 temp/bld_plt2_04_360_1.mzML207 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00010139346 1822 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929075 2364430.0 283.8 0.66149 5 0.000274658 415.211 1 temp/skin_02_60_OF.mzML1822 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003138556 2371 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92907 88808.5 363.289 2.33743 7 0.000701904 300.29 1 temp/skin_03_120_UB.mzML2371 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00000207571 1514 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.929021 74329.2 237.89 2.30306 2 0.000442505 192.138 1 temp/bld_plt1_09_600_1.mzML1514 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00013654421 1307 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.929012 1645290.0 202.323 3.01759 8 0.000854492 283.169 1 temp/skin_02_600_UB.mzML1307 1 CCMSLIB00003135796 924 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928982 67644.4 137.497 0.225195 3 6.10352e-05 271.032 1 temp/derm_000092452.mzML924 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928962 327058.0 21.7734 1.08944 3 0.000274658 252.109 1 temp/skin_03_60_UB.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719177 149 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928955 284659.0 21.7396 0.242098 3 6.10352e-05 252.109 1 temp/skin_10_120_UB.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010152594 2147 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928947 222940.0 340.257 1.85843 2 0.000518799 279.16 1 temp/bld_plt2_01_240_1.mzML2147 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006679072 113 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928945 2878240.0 16.3459 3.29437 5 0.000534058 162.113 1 temp/skin_01_600_OF.mzML113 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037054 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679072 CCMSLIB00003135796 903 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928939 151637.0 139.532 0.337793 5 9.15527e-05 271.032 1 temp/bld_plt1_09_1440_1.mzML903 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013654421 1595 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928934 728169.0 243.458 3.98754 8 0.00112915 283.169 1 temp/skin_03_30_FH.mzML1595 1 CCMSLIB00006675282 142 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928933 3340130.0 20.7605 2.47352 2 0.000640869 259.093 1 temp/skin_09_0_OF.mzML142 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00000567955 2258 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928911 57159.3 350.328 2.60419 9 0.000732422 281.248 1 temp/skin_10_600_FH.mzML2258 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136956 1848 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928905 463901.0 290.098 3.75428 5 0.00219727 585.271 1 temp/bld_plt2_04_1440_1.mzML1848 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013654421 1303 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.9289 891782.0 202.263 2.58651 7 0.000732422 283.169 1 temp/skin_02_480_UB.mzML1303 1 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928893 214874.0 22.2886 0.726295 5 0.000183105 252.109 1 temp/skin_02_30_OF.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010122949 181 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928869 348189.0 26.9716 1.48044 7 0.000305176 206.139 1 temp/skin_04_30_FH.mzML181 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00003135625 903 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928868 81810.7 138.921 1.67745 6 0.000488281 291.086 1 temp/skin_03_1440_OF.mzML903 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013654421 1592 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928866 706977.0 243.373 2.69428 8 0.000762939 283.169 1 temp/skin_03_240_OF.mzML1592 1 CCMSLIB00010122949 184 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928862 454376.0 27.2978 1.33239 7 0.000274658 206.139 1 temp/skin_04_0_UB.mzML184 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92884 253694.0 22.1702 0.423672 3 0.000106812 252.109 1 temp/skin_09_600_FH.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00000221371 102 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928832 2466770.0 15.0709 2.43957 4 0.000366211 150.113 1 temp/skin_05_120_FH.mzML102 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00000222069 896 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928827 110195.0 138.93 2.0968 7 0.000610352 291.086 1 temp/skin_05_120_FH.mzML896 1 Massbank:PB001338 Epicatechin|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222069 CCMSLIB00005883630 141 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92882 728951.0 20.8348 1.26377 6 0.000213623 169.036 1 temp/bld_plt2_02_720_1.mzML141 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00004719177 152 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928812 176394.0 22.5753 1.27102 2 0.000320435 252.109 1 temp/skin_07_60_UB.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00000207587 1948 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928798 100779.0 301.32 0.266429 2 6.10352e-05 229.086 1 temp/diphen_calcurve_25ngmL_2_1.mzML1948 1 Massbank:EA023003 Benzophenone-3|2-Hydroxy-4-methoxybenzophenone|(2-hydroxy-4-methoxy-phenyl)-phenyl-methanone ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 229.086 0.0 1.0 131-57-7 c1(C(c2ccccc2)=O)c(cc(OC)cc1)O 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207587 CCMSLIB00013655151 217 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928797 91427.9 33.4583 2.46641 7 0.000579834 235.093 1 temp/bld_plt1_09_360_1.mzML217 1 CCMSLIB00010114338 2244 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928797 40767.1 346.172 1.26556 9 0.000335693 265.253 1 temp/skin_05_120_FH.mzML2244 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006366909 915 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928783 115887.0 142.246 12.5807 5 0.00366211 291.086 1 temp/skin_07_360_OF.mzML915 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006681690 117 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928769 133836.0 17.3305 0.606529 5 0.000106812 176.103 1 temp/derm_000092418.mzML117 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00005738623 2361 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928752 176068.0 373.023 1.31149 10 0.000366211 279.232 1 temp/bld_plt2_09_30_1.mzML2361 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2056 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928736 366799.0 318.45 0.0 10 0.0 279.232 1 temp/skin_07_60_UB.mzML2056 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1293 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928734 1214280.0 202.938 3.34091 7 0.000946045 283.169 1 temp/skin_01_90_OF.mzML1293 1 CCMSLIB00004719177 148 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928723 364721.0 21.8451 0.423672 2 0.000106812 252.109 1 temp/skin_07_1440_UB.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00005738623 2075 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928707 782873.0 319.309 0.655747 10 0.000183105 279.232 1 temp/skin_02_720_FH.mzML2075 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1302 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928701 736188.0 203.032 2.69428 8 0.000762939 283.169 1 temp/skin_01_30_UB.mzML1302 1 CCMSLIB00000579756 1563 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928698 42232.8 237.619 1.82656 4 0.000350952 192.138 1 temp/diphen_calcurve_25ngmL_2_1.mzML1563 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00013654421 1545 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928693 534335.0 242.98 3.23314 7 0.000915527 283.169 1 temp/skin_01_240_FH.mzML1545 1 CCMSLIB00013654421 1302 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928683 1436220.0 203.033 3.77199 7 0.00106812 283.169 1 temp/skin_02_60_OF.mzML1302 1 CCMSLIB00013654421 1314 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928661 3078640.0 201.913 2.47874 8 0.000701904 283.169 1 temp/skin_05_720_UB.mzML1314 1 CCMSLIB00006679469 622 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928628 48172.7 96.1216 1.2711 2 0.000228882 180.066 1 temp/bld_plt2_04_0_1.mzML622 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00000577897 280 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928615 75878.8 43.0499 12.4243 6 0.00254822 205.097 1 temp/bld_plt2_10_90_1.mzML280 1 L-TRYPTOPHAN LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 205.1 204.09 0.0 73-22-3 6305 c1cccc2c1c(c[nH]2)C[C@@H](N)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 1.0 Positive GNPS-EMBL-MCF 205.1 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:CCMSLIB00000577897 CCMSLIB00003135796 892 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928607 155575.0 139.224 0.562988 4 0.000152588 271.032 1 temp/bld_plt1_03_90_1.mzML892 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010141355 2112 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928592 161794.0 326.682 0.294226 2 9.15527e-05 311.164 1 temp/skin_10_240_UB.mzML2112 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00013654421 1572 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928577 1352870.0 242.941 1.83211 8 0.000518799 283.169 1 temp/skin_02_240_OF.mzML1572 1 CCMSLIB00006675282 137 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928552 1217650.0 20.7062 1.7668 2 0.000457764 259.092 1 temp/skin_05_1440_UB.mzML137 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00003135625 546 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928538 94521.4 83.0955 0.733883 6 0.000213623 291.086 1 temp/skin_11_90_FH.mzML546 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010150578 149 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928537 105234.0 22.2505 0.34975 4 7.62939e-05 218.139 1 temp/bld_plt2_07_240_1.mzML149 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006679469 529 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928516 54833.9 80.8365 1.2711 2 0.000228882 180.066 1 temp/bld_plt2_trep_09_120_T3.mzML529 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928512 291965.0 22.2151 0.66577 3 0.000167847 252.109 1 temp/skin_05_120_FH.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1572 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928511 844366.0 242.589 3.44868 8 0.000976562 283.169 1 temp/skin_10_480_UB.mzML1572 1 CCMSLIB00013654421 1563 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.92849 843212.0 242.482 3.01759 7 0.000854492 283.169 1 temp/skin_10_60_FH.mzML1563 1 CCMSLIB00013654421 1544 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928467 684701.0 242.658 1.83211 7 0.000518799 283.169 1 temp/skin_01_60_UB.mzML1544 1 CCMSLIB00006678666 284 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928465 111346.0 43.5103 1.04157 5 0.000213623 205.097 1 temp/skin_01_240_OF.mzML284 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00003138424 2040 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928458 110208.0 315.512 29.4855 3 0.00897217 304.3 1 temp/skin_07_720_FH.mzML2040 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006681219 99 ccms_peak/raw_data/derm_000092443.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928449 383335.0 14.7955 0.435669 6 7.62939e-05 175.119 1 temp/derm_000092443.mzML99 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00006675282 142 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928443 1096040.0 21.0925 1.53123 2 0.000396729 259.092 1 temp/skin_03_0_OF.mzML142 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00005738623 2083 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928428 431402.0 319.242 0.437164 9 0.00012207 279.232 1 temp/skin_11_90_UB.mzML2083 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139352 1792 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928425 269626.0 284.263 1.91097 2 0.000793457 415.212 1 temp/bld_plt2_10_30_1.mzML1792 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006366826 684 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928424 145233.0 106.607 12.4758 6 0.00363159 291.086 1 temp/skin_08_600_FH.mzML684 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92841 526386.0 21.6301 0.181574 4 4.57764e-05 252.109 1 temp/skin_03_600_OF.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00000221371 227 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928392 88423.2 33.6523 1.82968 4 0.000274658 150.113 1 temp/skin_05_0_FH.mzML227 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00013654421 1305 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928379 1410060.0 201.95 3.12537 7 0.00088501 283.169 1 temp/skin_07_720_FH.mzML1305 1 CCMSLIB00010149160 2114 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928372 181612.0 325.907 0.711522 9 0.000427246 600.469 1 temp/skin_08_720_UB.mzML2114 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013654421 1298 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928371 1822140.0 202.538 2.47874 8 0.000701904 283.169 1 temp/skin_08_120_FH.mzML1298 1 CCMSLIB00000223089 884 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928359 112747.0 138.933 3.25004 5 0.000946045 291.086 1 temp/skin_01_1440_OF.mzML884 1 Massbank:PR100262 (+)-Catechin|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 154-23-4 Oc(c3)c(O)cc(c3)[C@@H](O1)[C@@H](O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223089 CCMSLIB00003136025 2022 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92835 74939.1 315.554 2.90834 3 0.00088501 304.3 1 temp/skin_01_720_OF.mzML2022 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005435779 1719 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928299 127764.0 271.687 3.85248 6 0.00112915 293.098 1 temp/bld_plt1_08_600_1.mzML1719 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1599 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928294 833835.0 242.382 2.37097 8 0.000671387 283.169 1 temp/skin_11_240_OF.mzML1599 1 CCMSLIB00010103106 98 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928292 111412.0 14.6226 4.06141 2 0.000747681 184.095 1 temp/bld_plt2_09_90_1.mzML98 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00006115149 536 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928285 112634.0 84.4826 0.838723 7 0.000244141 291.086 1 temp/skin_01_480_UB.mzML536 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115149 CCMSLIB00005738623 2080 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928284 421753.0 318.912 0.874329 9 0.000244141 279.232 1 temp/skin_07_240_UB.mzML2080 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719177 149 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928264 230399.0 22.0354 0.726295 2 0.000183105 252.109 1 temp/skin_02_360_OF.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00005738623 2053 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928263 385354.0 317.906 0.546456 10 0.000152588 279.232 1 temp/skin_10_600_FH.mzML2053 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1319 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928243 609397.0 203.701 3.34091 7 0.000946045 283.169 1 temp/skin_01_90_FH.mzML1319 1 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92824 310341.0 21.8278 1.33154 3 0.000335693 252.109 1 temp/skin_11_240_OF.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005883630 142 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928235 317603.0 20.8622 1.62485 5 0.000274658 169.036 1 temp/bld_plt1_05_60_1.mzML142 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928232 372983.0 22.0548 0.484197 4 0.00012207 252.109 1 temp/skin_05_90_UB.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2081 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928216 361021.0 319.786 0.0 10 0.0 279.232 1 temp/skin_04_120_OF.mzML2081 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1565 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928212 500709.0 243.13 2.15542 7 0.000610352 283.169 1 temp/skin_07_30_FH.mzML1565 1 CCMSLIB00005435779 1366 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928207 108706.0 211.988 4.37309 6 0.00128174 293.098 1 temp/bld_plt2_11_360_1.mzML1366 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435515 1492 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928195 535671.0 232.497 0.141845 18 6.10352e-05 430.295 1 temp/bld_plt2_01_480_1.mzML1492 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00010145054 160 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928191 79744.1 24.4289 0.179418 5 3.05176e-05 170.092 1 temp/bld_plt1_01_120_1.mzML160 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00013654421 1558 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928112 782036.0 243.139 3.87976 8 0.00109863 283.169 1 temp/skin_08_1440_OF.mzML1558 1 CCMSLIB00006678666 284 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928102 67652.7 44.9466 1.04157 5 0.000213623 205.097 1 temp/skin_01_240_FH.mzML284 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00013654421 1566 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.928078 412983.0 242.752 2.47874 7 0.000701904 283.169 1 temp/skin_02_480_OF.mzML1566 1 CCMSLIB00004719178 152 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92807 226308.0 22.4491 0.544721 3 0.000137329 252.109 1 temp/skin_10_120_OF.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00000221699 115 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928066 81792.4 17.4745 3.43587 5 0.00062561 182.081 1 temp/bld_plt2_blk_01.mzML115 1 Massbank:PB000412 Tyrosine|2-amino-3-(4-hydroxyphenyl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 182.082 0.0 1.0 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) 3.0 Positive MASSBANK 182.082 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:CCMSLIB00000221699 CCMSLIB00006679518 274 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928059 61005.8 42.1315 1.78555 5 0.000366211 205.097 1 temp/skin_05_1440_OF.mzML274 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003138424 2003 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928056 86375.0 312.66 29.1846 3 0.00888062 304.3 1 temp/skin_07_480_FH.mzML2003 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135625 563 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928045 89791.9 87.0433 0.419362 6 0.00012207 291.086 1 temp/skin_04_120_OF.mzML563 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005738623 2069 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928041 559668.0 319.361 0.109291 9 3.05176e-05 279.232 1 temp/skin_01_60_OF.mzML2069 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928009 183220.0 22.2538 0.0 3 0.0 252.109 1 temp/skin_09_30_UB.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003136956 1865 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928003 381835.0 289.942 4.58857 5 0.00268555 585.272 1 temp/bld_plt2_11_240_1.mzML1865 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003135259 2781 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.928003 50067.9 436.964 6.17365 3 0.001297 210.087 1 temp/derm_000092428.mzML2781 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654421 1590 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927994 616692.0 242.949 2.47874 7 0.000701904 283.169 1 temp/skin_03_120_OF.mzML1590 1 CCMSLIB00010125664 2528 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927953 47907.4 389.986 2.18597 9 0.000579834 265.252 1 temp/skin_04_1440_UB.mzML2528 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00005435779 1272 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92793 138858.0 196.459 5.31018 6 0.0015564 293.099 1 temp/bld_plt2_09_30_1.mzML1272 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1564 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927919 1134390.0 243.198 1.5088 7 0.000427246 283.17 1 temp/skin_02_720_OF.mzML1564 1 CCMSLIB00013654421 1584 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927913 539293.0 243.286 2.90982 9 0.000823975 283.169 1 temp/skin_03_30_OF.mzML1584 1 CCMSLIB00006416634 130 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927906 126921.0 19.2549 23.1064 2 0.00619507 268.104 1 temp/skin_11_30_OF.mzML130 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00005435595 1495 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927902 2486640.0 234.108 3.0236 13 0.00140381 464.283 1 temp/derm_000092451.mzML1495 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00013654421 1589 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927899 956769.0 242.162 2.80205 9 0.000793457 283.169 1 temp/skin_11_720_FH.mzML1589 1 CCMSLIB00013654421 1544 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927893 803697.0 242.753 3.23314 7 0.000915527 283.169 1 temp/skin_01_1440_FH.mzML1544 1 CCMSLIB00000221371 110 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927892 4585980.0 16.1742 3.25276 4 0.000488281 150.113 1 temp/skin_10_720_FH.mzML110 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006366909 902 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927878 64002.9 138.016 12.6855 5 0.00369263 291.086 1 temp/skin_11_60_UB.mzML902 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005738623 2078 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927862 411713.0 320.662 0.655747 11 0.000183105 279.232 1 temp/skin_10_360_OF.mzML2078 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927846 504613.0 22.2413 1.14997 3 0.000289917 252.109 1 temp/skin_03_600_FH.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2066 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927836 614144.0 319.751 0.218582 10 6.10352e-05 279.232 1 temp/skin_10_480_UB.mzML2066 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2079 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927827 435890.0 321.772 0.218582 10 6.10352e-05 279.232 1 temp/skin_09_720_FH.mzML2079 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006681219 308 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927822 37467.9 46.489 0.261401 6 4.57764e-05 175.119 1 temp/skin_05_90_UB.mzML308 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013654421 1319 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927808 2153140.0 202.227 2.69428 7 0.000762939 283.169 1 temp/skin_04_600_OF.mzML1319 1 CCMSLIB00013654421 1312 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927803 1804700.0 203.091 3.34091 8 0.000946045 283.169 1 temp/skin_01_240_OF.mzML1312 1 CCMSLIB00010113123 2486 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927783 135441.0 390.19 1.04801 5 0.000305176 291.195 1 temp/skin_07_480_FH.mzML2486 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00003137706 129 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927779 212273.0 18.7351 1.02445 4 0.000274658 268.104 1 temp/skin_05_90_OF.mzML129 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.104 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137706 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927756 208359.0 21.9722 0.121049 3 3.05176e-05 252.109 1 temp/skin_07_90_UB.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003136000 118 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927739 80945.1 17.8643 0.259941 5 4.57764e-05 176.103 1 temp/derm_000092456.mzML118 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00010152594 2126 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927705 229118.0 340.875 0.327959 2 9.15527e-05 279.159 1 temp/bld_plt1_02_600_1.mzML2126 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1289 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927701 1197110.0 202.249 2.80205 7 0.000793457 283.169 1 temp/skin_01_720_OF.mzML1289 1 CCMSLIB00010139346 1853 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927684 2325110.0 283.422 0.220497 5 9.15527e-05 415.211 1 temp/skin_11_1440_FH.mzML1853 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00004719178 147 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927674 278631.0 21.5045 0.786819 4 0.000198364 252.109 1 temp/skin_11_120_FH.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006366909 590 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927654 100999.0 93.2013 13.0 5 0.00378418 291.086 1 temp/skin_07_30_OF.mzML590 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013654421 1333 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927633 2296300.0 202.586 3.34091 7 0.000946045 283.169 1 temp/skin_03_1440_FH.mzML1333 1 CCMSLIB00005883618 160 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927597 61291.9 23.6854 1.45953 8 0.000305176 209.092 1 temp/bld_plt2_11_60_1.mzML160 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00005738623 2064 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92759 342567.0 318.708 0.655747 11 0.000183105 279.232 1 temp/skin_10_240_FH.mzML2064 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435779 1717 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927588 112241.0 271.756 3.64424 6 0.00106812 293.098 1 temp/bld_plt1_08_30_1.mzML1717 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000221217 332 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927585 95199.4 49.7321 2.72584 4 0.000793457 291.086 1 temp/skin_03_480_OF.mzML332 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00004719177 150 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927566 270466.0 21.8569 0.786819 2 0.000198364 252.109 1 temp/skin_01_120_FH.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1332 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927535 1674370.0 202.196 2.2632 8 0.000640869 283.169 1 temp/skin_09_30_FH.mzML1332 1 CCMSLIB00006675282 146 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927526 1857950.0 21.3987 1.29565 2 0.000335693 259.092 1 temp/skin_09_1440_OF.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00006679257 256 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927522 415091.0 38.5371 1.92933 4 0.000320435 166.086 1 temp/bld_plt1_03_360_1.mzML256 1 PHENYLALANINE ESI Orbitrap isolated MoNA MoNA:MoNA037362 M+H 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N """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""" 3.0 positive MONA 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006679257 CCMSLIB00005435779 1080 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927521 91112.2 166.79 4.47721 6 0.00131226 293.098 1 temp/bld_plt2_04_720_1.mzML1080 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010113123 2472 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927509 227488.0 385.38 1.78162 5 0.000518799 291.196 1 temp/skin_10_120_UB.mzML2472 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00006363238 783 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927501 131174.0 120.942 11.8885 3 0.00231934 195.088 1 temp/skin_03_90_OF.mzML783 1 Caffeine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 195.09 194.08 1.0 O=C1C2=C(N=CN2C)N(C(=O)N1C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1.0 Positive BMDMS-NP 195.09 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:CCMSLIB00006363238 CCMSLIB00013654421 1327 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927498 1449470.0 202.521 2.37097 8 0.000671387 283.169 1 temp/skin_03_60_UB.mzML1327 1 CCMSLIB00010114542 2633 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927476 45421.9 415.93 0.570917 6 0.000152588 267.268 1 temp/derm_000092415.mzML2633 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00003136870 2173 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927475 81042.1 343.039 1.72377 10 0.000488281 283.263 1 temp/bld_plt2_04_1440_1.mzML2173 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136956 2612 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927467 296291.0 415.086 1.98143 5 0.00115967 585.27 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML2612 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005435779 697 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92746 175461.0 106.327 3.436 6 0.00100708 293.098 1 temp/bld_plt2_05_360_1.mzML697 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1329 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927435 1147270.0 202.824 3.23314 7 0.000915527 283.169 1 temp/skin_01_60_FH.mzML1329 1 CCMSLIB00013654421 1325 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927433 2505030.0 201.679 1.93988 8 0.000549316 283.169 1 temp/skin_11_480_FH.mzML1325 1 CCMSLIB00000207571 1535 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927413 53410.2 237.564 1.74715 2 0.000335693 192.138 1 temp/bld_plt2_09_90_1.mzML1535 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00010150578 150 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927404 68581.3 22.7048 1.60885 5 0.000350952 218.139 1 temp/bld_plt1_09_1440_1.mzML150 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010129864 2031 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927402 267968.0 313.841 0.222042 7 9.15527e-05 412.321 1 temp/skin_08_720_FH.mzML2031 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003138424 2035 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927402 129528.0 314.791 30.2878 3 0.00921631 304.3 1 temp/skin_09_720_FH.mzML2035 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00000221371 94 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927399 2988930.0 14.0575 3.04946 4 0.000457764 150.113 1 temp/skin_11_360_FH.mzML94 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010114338 2237 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927399 44461.3 345.943 2.18597 8 0.000579834 265.252 1 temp/skin_05_30_FH.mzML2237 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003136000 108 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927387 242405.0 16.0032 0.173294 5 3.05176e-05 176.103 1 temp/derm_000092421.mzML108 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00003135625 904 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927373 111517.0 138.247 0.943564 6 0.000274658 291.086 1 temp/skin_05_120_OF.mzML904 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010152594 2287 ccms_peak/raw_data/diphen_calcurve_250ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927369 103583.0 339.841 0.327959 2 9.15527e-05 279.159 1 temp/diphen_calcurve_250ngmL_2.mzML2287 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006356283 1675 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927368 70776.9 262.2 83.5165 2 0.0147858 177.055 1 temp/bld_plt2_trep_09_120_T2.mzML1675 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010113123 2504 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927364 158115.0 387.614 1.25761 5 0.000366211 291.195 1 temp/skin_10_60_OF.mzML2504 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00003135625 653 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927364 107001.0 100.126 0.629043 6 0.000183105 291.086 1 temp/skin_09_30_FH.mzML653 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005738623 2087 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927317 348387.0 320.709 0.218582 9 6.10352e-05 279.232 1 temp/skin_05_360_UB.mzML2087 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1293 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927316 1034370.0 202.672 3.55645 8 0.00100708 283.169 1 temp/skin_08_240_OF.mzML1293 1 CCMSLIB00006679518 275 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927315 100515.0 42.5257 1.33916 5 0.000274658 205.097 1 temp/bld_plt1_11_480_1.mzML275 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679469 540 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927279 64240.3 82.1799 1.01688 2 0.000183105 180.066 1 temp/bld_plt2_trep_10_120_T2.mzML540 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00004719177 156 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927272 138476.0 22.7458 0.786819 2 0.000198364 252.109 1 temp/skin_04_600_UB.mzML156 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1569 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927249 535043.0 242.561 3.87976 7 0.00109863 283.169 1 temp/skin_07_720_FH.mzML1569 1 CCMSLIB00003134732 2334 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927238 157315.0 363.381 2.13417 7 0.000640869 300.29 1 temp/skin_02_120_FH.mzML2334 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 1.0 544310 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) 3.0 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 CCMSLIB00006675282 143 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927228 1933800.0 21.1345 1.7668 2 0.000457764 259.092 1 temp/skin_11_360_OF.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00005463897 1844 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927206 192353.0 289.158 0.597917 15 0.000213623 357.279 1 temp/bld_plt2_11_360_1.mzML1844 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00010139352 1852 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927173 1046600.0 282.494 0.367495 3 0.000152588 415.211 1 temp/skin_11_30_UB.mzML1852 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003136870 2596 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927159 116520.0 414.332 0.969623 11 0.000274658 283.263 1 temp/bld_plt1_10_360_1.mzML2596 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000221217 559 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927155 85524.1 84.8843 1.78228 4 0.000518799 291.086 1 temp/skin_11_30_OF.mzML559 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927148 315692.0 21.8548 0.423672 3 0.000106812 252.109 1 temp/skin_11_0_FH.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010135391 192 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927147 360921.0 28.59 0.148044 7 3.05176e-05 206.139 1 temp/skin_04_30_UB.mzML192 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00003135796 905 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927112 90898.5 139.903 1.12598 4 0.000305176 271.032 1 temp/bld_plt2_10_30_1.mzML905 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013654421 1286 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927086 1608720.0 202.816 2.37097 7 0.000671387 283.169 1 temp/skin_01_30_OF.mzML1286 1 CCMSLIB00005738623 2055 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927084 307177.0 318.489 0.327873 9 9.15527e-05 279.232 1 temp/skin_08_480_FH.mzML2055 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010122949 191 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927077 117395.0 28.552 1.62848 7 0.000335693 206.139 1 temp/skin_02_600_FH.mzML191 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00006356283 1669 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927072 75924.0 261.991 83.4303 2 0.0147705 177.055 1 temp/bld_plt1_07_30_1.mzML1669 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00013654421 1563 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927072 500294.0 243.16 2.69428 7 0.000762939 283.169 1 temp/skin_08_60_UB.mzML1563 1 CCMSLIB00010150578 147 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927063 102962.0 21.6763 3.2177 5 0.000701904 218.139 1 temp/bld_plt2_02_720_1.mzML147 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010114338 2215 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927019 73928.7 344.93 1.26556 9 0.000335693 265.253 1 temp/skin_08_120_UB.mzML2215 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006679469 530 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.927017 61511.7 81.071 1.61006 2 0.000289917 180.066 1 temp/bld_plt1_09_120_1.mzML530 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00013654421 1291 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.927003 2177840.0 202.493 2.80205 7 0.000793457 283.169 1 temp/skin_01_600_UB.mzML1291 1 CCMSLIB00004719178 152 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926993 290016.0 22.115 0.0605246 4 1.52588e-05 252.109 1 temp/skin_07_240_UB.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006416634 132 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926982 152569.0 19.4915 22.9926 2 0.00616455 268.104 1 temp/skin_08_240_OF.mzML132 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00003136069 157 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926968 49198.5 23.6685 1.02167 8 0.000213623 209.092 1 temp/bld_plt1_07_30_1.mzML157 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00013654421 1288 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926956 1291690.0 202.448 2.37097 8 0.000671387 283.169 1 temp/skin_01_600_FH.mzML1288 1 CCMSLIB00005435779 1174 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926948 72491.3 181.861 5.10193 7 0.00149536 293.098 1 temp/bld_plt2_03_30_1.mzML1174 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 204 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926943 101643.0 31.254 4.16484 5 0.0012207 293.098 1 temp/bld_plt2_trep_07_120_T1.mzML204 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010152594 2144 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926927 328564.0 340.342 0.327959 2 9.15527e-05 279.159 1 temp/bld_plt1_07_120_1.mzML2144 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006679657 216 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92692 80071.1 32.9438 1.07541 3 0.000167847 156.077 1 temp/bld_plt1_11_120_1.mzML216 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00004719178 143 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926892 333475.0 21.1878 1.27102 3 0.000320435 252.109 1 temp/skin_11_480_FH.mzML143 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003134625 892 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926888 67294.5 138.564 1.25809 7 0.000366211 291.086 1 temp/skin_05_30_UB.mzML892 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134625 CCMSLIB00013654421 1320 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926882 2256510.0 203.0 2.80205 9 0.000793457 283.169 1 temp/skin_05_720_OF.mzML1320 1 CCMSLIB00013654421 1303 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926881 1381350.0 202.858 2.69428 7 0.000762939 283.169 1 temp/skin_02_120_OF.mzML1303 1 CCMSLIB00000205165 270 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926827 64580.7 41.5581 0.743979 6 0.000152588 205.097 1 temp/bld_plt1_04_240_1.mzML270 1 Massbank:BML01185 L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000205165 CCMSLIB00013654421 1296 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926827 1029900.0 202.705 3.66422 7 0.0010376 283.169 1 temp/skin_07_480_FH.mzML1296 1 CCMSLIB00010113123 2500 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926788 190038.0 388.333 1.36242 5 0.000396729 291.195 1 temp/skin_07_480_UB.mzML2500 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00010145118 1724 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926786 126356.0 271.469 0.416483 6 0.00012207 293.098 1 temp/bld_plt1_10_60_1.mzML1724 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654421 1300 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926777 1667770.0 202.917 2.90982 8 0.000823975 283.169 1 temp/skin_02_720_OF.mzML1300 1 CCMSLIB00004694538 422 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926773 64306.4 64.6258 63.6846 5 0.0130615 205.084 1 temp/skin_09_720_UB.mzML422 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00006366909 599 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92676 119315.0 92.255 11.9516 5 0.003479 291.087 1 temp/skin_08_720_UB.mzML599 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010152594 2271 ccms_peak/raw_data/diphen_calcurve_5ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926744 108260.0 340.856 0.218639 2 6.10352e-05 279.159 1 temp/diphen_calcurve_5ngmL_2.mzML2271 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1547 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926725 577031.0 242.664 3.23314 8 0.000915527 283.169 1 temp/skin_02_30_OF.mzML1547 1 CCMSLIB00006366909 601 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926713 131570.0 95.1396 13.7339 5 0.0039978 291.086 1 temp/skin_08_0_FH.mzML601 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00000567923 2460 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926711 155794.0 393.543 2.06165 11 0.000579834 281.248 1 temp/bld_plt2_08_09_1.mzML2460 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013654421 1345 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926706 2077870.0 201.878 2.2632 8 0.000640869 283.169 1 temp/skin_01_600_OF.mzML1345 1 CCMSLIB00013654421 1556 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926705 572329.0 242.966 3.34091 7 0.000946045 283.169 1 temp/skin_10_0_UB.mzML1556 1 CCMSLIB00005435779 1177 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926694 116691.0 180.793 4.37309 6 0.00128174 293.098 1 temp/bld_plt2_11_60_1.mzML1177 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679654 102 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926691 94927.2 15.2419 5.271 4 0.000854492 162.113 1 temp/bld_plt2_trep_07_120_T1.mzML102 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00006680109 1321 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926684 142514.0 206.47 1.00824 14 0.000366211 363.217 1 temp/bld_plt1_11_1440_1.mzML1321 1 CORTISOL ESI Orbitrap isolated MoNA MoNA:MoNA038622 M+H 363.217 0.0 1.0 C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@](C(=O)CO)([C@@]4(C)C[C@@H]([C@@H]31)O)O """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680109 CCMSLIB00003138556 2343 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926677 87385.4 363.382 2.74394 6 0.000823975 300.29 1 temp/skin_09_120_FH.mzML2343 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00003134529 995 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926672 102007.0 153.442 1.04121 5 0.000305176 293.098 1 temp/bld_plt2_01_480_1.mzML995 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00013654421 1582 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926672 350508.0 242.576 1.40103 8 0.000396729 283.17 1 temp/skin_08_360_FH.mzML1582 1 CCMSLIB00003139700 2492 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92667 150946.0 385.383 0.490378 5 0.000152588 311.164 1 temp/skin_10_0_OF.mzML2492 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 1.0 70356091 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 3.0 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 CCMSLIB00004719177 152 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926668 240329.0 22.0126 0.786819 2 0.000198364 252.109 1 temp/skin_09_480_OF.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00004719177 150 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926668 198576.0 22.4771 0.847344 2 0.000213623 252.109 1 temp/skin_03_0_FH.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003137464 2436 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92666 124578.0 388.11 1.81365 10 0.000488281 269.227 1 temp/bld_plt1_05_1440_1.mzML2436 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00005738623 2075 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926652 289904.0 320.873 0.0 9 0.0 279.232 1 temp/skin_05_1440_OF.mzML2075 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005758428 504 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926625 33508.8 76.3754 2.51616 4 0.000732422 291.086 1 temp/skin_03_90_UB.mzML504 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00005435779 900 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926602 131332.0 136.725 4.26896 6 0.00125122 293.098 1 temp/bld_plt2_05_360_1.mzML900 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136528 2483 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926585 64154.2 387.941 2.26706 10 0.000610352 269.227 1 temp/bld_plt2_05_90_1.mzML2483 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00010108593 165 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926558 77526.4 24.5736 2.20495 5 0.000366211 166.086 1 temp/derm_000092449.mzML165 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010108414 1333 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926519 283056.0 206.118 0.336081 15 0.00012207 363.217 1 temp/bld_plt2_09_0_1.mzML1333 1 Cobadex CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 363.217 0.0 1.0 CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1""" 3.0 Positive BERKELEY-LAB 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-UHFFFAOYSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108414 CCMSLIB00005738623 2051 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92651 430325.0 319.81 0.546456 9 0.000152588 279.232 1 temp/skin_02_600_OF.mzML2051 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006356283 1715 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926495 93190.3 263.281 82.9994 2 0.0146942 177.055 1 temp/skin_07_0_UB.mzML1715 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005738623 2109 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926484 571050.0 319.368 0.437164 11 0.00012207 279.232 1 temp/skin_03_1440_UB.mzML2109 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435780 127 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926472 2087150.0 18.825 2.61514 9 0.000823975 315.08 1 temp/bld_plt2_04_120_1.mzML127 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005738623 2053 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926458 705658.0 319.068 0.109291 10 3.05176e-05 279.232 1 temp/skin_08_480_OF.mzML2053 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2061 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926448 456378.0 319.815 1.09291 11 0.000305176 279.232 1 temp/skin_02_0_FH.mzML2061 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1590 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926431 700474.0 243.26 3.66422 7 0.0010376 283.169 1 temp/skin_01_60_FH.mzML1590 1 CCMSLIB00010139346 1850 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926408 946876.0 282.644 0.220497 5 9.15527e-05 415.211 1 temp/skin_05_90_UB.mzML1850 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00004719177 149 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926408 257849.0 21.9269 0.907869 2 0.000228882 252.109 1 temp/skin_08_60_FH.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00004719177 140 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926404 166167.0 20.9515 0.242098 2 6.10352e-05 252.109 1 temp/skin_01_90_OF.mzML140 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1295 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926373 845018.0 202.469 2.90982 8 0.000823975 283.169 1 temp/skin_09_0_UB.mzML1295 1 CCMSLIB00003138424 2039 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926368 100494.0 315.361 29.8867 3 0.00909424 304.3 1 temp/skin_04_0_FH.mzML2039 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013654421 1579 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926357 710851.0 244.25 3.34091 7 0.000946045 283.169 1 temp/skin_10_720_OF.mzML1579 1 CCMSLIB00013654421 1305 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926349 1116230.0 202.332 3.23314 7 0.000915527 283.169 1 temp/skin_08_0_UB.mzML1305 1 CCMSLIB00010102901 105 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926338 1140640.0 15.438 0.154063 4 3.05176e-05 198.085 1 temp/skin_07_0_OF.mzML105 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00005435780 200 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926294 135190.0 30.8009 2.51828 8 0.000793457 315.08 1 temp/bld_plt1_05_240_1.mzML200 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003136574 1614 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926291 180740.0 254.021 0.24527 15 9.15527e-05 373.274 1 temp/bld_plt1_10_60_1.mzML1614 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 373.274 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136574 CCMSLIB00003138424 1977 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926287 73383.0 312.663 30.2878 3 0.00921631 304.3 1 temp/bld_plt2_10_90_1.mzML1977 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005435515 1493 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926276 260463.0 232.677 0.638302 17 0.000274658 430.295 1 temp/bld_plt2_11_360_1.mzML1493 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00006366826 552 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926265 133347.0 84.1382 12.0565 6 0.00350952 291.086 1 temp/skin_11_480_FH.mzML552 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00003136870 2240 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926264 357301.0 343.833 0.646415 11 0.000183105 283.263 1 temp/skin_04_0_UB.mzML2240 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013654421 1581 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926249 517214.0 243.844 2.69428 7 0.000762939 283.169 1 temp/skin_08_600_FH.mzML1581 1 CCMSLIB00005738623 2086 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926247 415228.0 318.651 0.765038 9 0.000213623 279.232 1 temp/skin_09_360_FH.mzML2086 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139346 1828 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926244 1493860.0 282.272 0.293996 5 0.00012207 415.211 1 temp/skin_05_1440_OF.mzML1828 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006679469 618 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926235 72712.8 94.3969 1.86428 2 0.000335693 180.066 1 temp/bld_plt1_03_360_1.mzML618 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00000221217 880 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926229 61829.2 138.896 2.30648 4 0.000671387 291.086 1 temp/skin_07_1440_FH.mzML880 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005738623 2099 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926218 476489.0 319.665 0.109291 9 3.05176e-05 279.232 1 temp/skin_05_240_OF.mzML2099 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134529 1571 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926197 87381.7 243.564 0.208241 5 6.10352e-05 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML1571 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926191 238388.0 22.3101 0.242098 3 6.10352e-05 252.109 1 temp/skin_08_360_UB.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010145118 1659 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92619 66890.9 258.576 0.104121 5 3.05176e-05 293.098 1 temp/bld_plt2_08_60_1.mzML1659 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006679518 290 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92619 99371.8 43.9997 1.93435 6 0.000396729 205.097 1 temp/bld_plt2_05_120_1.mzML290 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003136000 107 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926185 601217.0 15.8836 0.173294 5 3.05176e-05 176.103 1 temp/derm_000092432.mzML107 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00004719178 147 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926174 282796.0 21.3244 1.75521 4 0.000442505 252.109 1 temp/skin_02_240_OF.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719177 151 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92615 223432.0 22.3351 0.544721 2 0.000137329 252.109 1 temp/skin_11_360_OF.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003135625 894 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926126 90952.4 137.624 0.524202 6 0.000152588 291.086 1 temp/skin_05_360_UB.mzML894 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006679518 284 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926123 52266.8 43.6382 2.23194 5 0.000457764 205.097 1 temp/bld_plt2_03_720_1.mzML284 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679657 206 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926071 37420.2 31.1542 0.293293 3 4.57764e-05 156.077 1 temp/bld_plt2_03_240_1.mzML206 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00013654421 1291 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926047 1065300.0 202.618 3.77199 7 0.00106812 283.169 1 temp/skin_01_240_UB.mzML1291 1 CCMSLIB00010150578 157 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926045 75951.3 23.3604 0.909349 5 0.000198364 218.139 1 temp/bld_plt2_05_90_1.mzML157 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654421 1306 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926032 1577690.0 203.138 3.55645 7 0.00100708 283.169 1 temp/skin_02_480_OF.mzML1306 1 CCMSLIB00005435779 1656 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92603 117579.0 258.054 3.01951 6 0.00088501 293.098 1 temp/bld_plt1_01_720_1.mzML1656 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1580 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926023 480322.0 242.29 1.40103 8 0.000396729 283.17 1 temp/skin_03_1440_OF.mzML1580 1 CCMSLIB00010139346 1844 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926011 1886150.0 282.229 0.293996 5 0.00012207 415.211 1 temp/skin_11_60_UB.mzML1844 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003136528 2416 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926009 230093.0 388.785 3.28724 11 0.00088501 269.227 1 temp/bld_plt2_07_240_1.mzML2416 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00004719178 147 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.926006 290039.0 21.7627 0.726295 3 0.000183105 252.109 1 temp/skin_08_1440_FH.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1593 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.926002 749264.0 242.842 2.69428 7 0.000762939 283.169 1 temp/skin_05_120_OF.mzML1593 1 CCMSLIB00013654421 1555 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925979 350267.0 242.356 2.80205 8 0.000793457 283.169 1 temp/skin_09_0_UB.mzML1555 1 CCMSLIB00013654421 1595 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925971 1285910.0 243.051 2.69428 7 0.000762939 283.169 1 temp/skin_09_90_OF_20200811221253.mzML1595 1 CCMSLIB00005726205 1513 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925953 66541.4 237.952 1.11182 2 0.000213623 192.138 1 temp/bld_plt1_03_360_1.mzML1513 1 Massbank:UF417603 DEET|Diethyltoluamide|N,N-Diethyl-3-methylbenzamide ESI Hybrid FT Isolated Massbank Massbank M+H 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC=CC(C)=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726205 CCMSLIB00010145118 1360 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925952 73982.5 211.747 1.45769 4 0.000427246 293.098 1 temp/bld_plt2_05_120_1.mzML1360 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010136744 957 ccms_peak/raw_data/skin_blank_21.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925951 83626.4 141.089 0.450391 6 0.00012207 271.032 1 temp/skin_blank_21.mzML957 1 sulfamethizole ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 271.032 270.025 1.0 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 """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)""" VACCAVUAMIDAGB-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136744 CCMSLIB00006366826 630 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925948 107325.0 101.504 13.7339 6 0.0039978 291.086 1 temp/skin_08_0_OF.mzML630 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00003139005 242 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925945 198794.0 35.8028 1.51685 6 0.000274658 181.072 1 temp/skin_05_0_FH.mzML242 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92593 292360.0 21.9258 0.302623 4 7.62939e-05 252.109 1 temp/skin_09_240_OF.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010149160 2257 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925915 614547.0 349.161 0.304938 11 0.000183105 600.468 1 temp/skin_07_480_UB.mzML2257 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010145054 121 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925914 175226.0 18.2784 0.538253 6 9.15527e-05 170.092 1 temp/bld_plt1_01_60_1.mzML121 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00010150578 150 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925909 114919.0 21.9062 1.1192 4 0.000244141 218.139 1 temp/bld_plt1_trep_09_120_T1.mzML150 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006115153 894 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925897 102998.0 137.22 1.99197 7 0.000579834 291.087 1 temp/skin_02_1440_UB.mzML894 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00005738623 2070 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925869 455698.0 319.48 0.546456 10 0.000152588 279.232 1 temp/skin_10_120_FH.mzML2070 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006416634 129 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925833 126070.0 19.1861 23.9032 2 0.00640869 268.104 1 temp/skin_10_720_OF.mzML129 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00003138424 1983 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92582 74076.0 312.556 28.7835 3 0.00875854 304.3 1 temp/derm_000092407.mzML1983 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013654421 1602 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925784 538201.0 242.62 1.83211 7 0.000518799 283.169 1 temp/skin_11_30_OF.mzML1602 1 CCMSLIB00013654421 1621 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925782 295332.0 244.527 2.15542 8 0.000610352 283.169 1 temp/skin_11_480_UB.mzML1621 1 CCMSLIB00000221217 566 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925775 86582.1 89.5395 2.72584 4 0.000793457 291.086 1 temp/skin_09_90_UB.mzML566 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006675282 137 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925762 804270.0 20.4066 0.824507 2 0.000213623 259.092 1 temp/skin_02_480_OF.mzML137 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00013654421 1580 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925759 1294700.0 243.219 3.66422 8 0.0010376 283.169 1 temp/skin_09_600_OF.mzML1580 1 CCMSLIB00013654421 1602 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925754 524753.0 242.779 1.61657 8 0.000457764 283.17 1 temp/skin_03_480_OF.mzML1602 1 CCMSLIB00006416634 131 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925748 136687.0 19.3779 22.1958 2 0.00595093 268.104 1 temp/skin_04_60_OF.mzML131 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00004719177 157 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925747 125749.0 23.3255 0.847344 2 0.000213623 252.109 1 temp/skin_11_60_UB.mzML157 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1560 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925742 564117.0 243.145 2.69428 8 0.000762939 283.169 1 temp/skin_04_1440_OF.mzML1560 1 CCMSLIB00005883630 144 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925731 217629.0 21.3423 1.80539 5 0.000305176 169.036 1 temp/bld_plt2_04_720_1.mzML144 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00004719735 1337 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925729 195970.0 206.123 0.588142 15 0.000213623 363.217 1 temp/bld_plt2_11_60_1.mzML1337 1 Hydrocortisone ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001965 [M+H]+ 363.217 0.0 1.0 C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719735 CCMSLIB00010149160 2113 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925718 309113.0 325.318 0.0 9 0.0 600.468 1 temp/skin_08_600_FH.mzML2113 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010145118 1000 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925712 62894.3 151.861 1.04121 4 0.000305176 293.098 1 temp/bld_plt2_trep_10_120_T2.mzML1000 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654421 1296 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925681 2329690.0 202.803 2.04765 8 0.000579834 283.169 1 temp/skin_04_1440_OF.mzML1296 1 CCMSLIB00013654421 1590 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925681 853519.0 242.904 2.69428 7 0.000762939 283.169 1 temp/skin_04_480_FH.mzML1590 1 CCMSLIB00004719177 145 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925654 320865.0 21.579 0.66577 2 0.000167847 252.109 1 temp/skin_08_0_UB.mzML145 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00004719178 146 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925645 341681.0 21.561 0.968393 3 0.000244141 252.109 1 temp/skin_10_0_UB.mzML146 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1311 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925634 1856820.0 202.299 2.58651 8 0.000732422 283.169 1 temp/skin_05_600_FH.mzML1311 1 CCMSLIB00006679518 282 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925601 92704.7 42.8774 0.520785 5 0.000106812 205.097 1 temp/skin_09_90_FH.mzML282 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1321 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925563 2097930.0 202.173 2.58651 7 0.000732422 283.169 1 temp/skin_04_600_FH.mzML1321 1 CCMSLIB00003134529 1189 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92555 88383.4 184.881 1.14533 5 0.000335693 293.098 1 temp/bld_plt2_07_0_1.mzML1189 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00010125870 2715 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925535 41587.4 413.668 2.39785 7 0.000640869 267.269 1 temp/bld_plt2_blk_02.mzML2715 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00004719178 145 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925514 248776.0 21.3886 0.544721 3 0.000137329 252.109 1 temp/skin_02_600_UB.mzML145 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1578 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925512 512153.0 243.856 3.44868 7 0.000976562 283.169 1 temp/skin_09_30_OF.mzML1578 1 CCMSLIB00006675282 144 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925507 1711570.0 21.1396 1.53123 2 0.000396729 259.092 1 temp/skin_11_90_OF.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00006366909 556 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925507 132223.0 85.8907 12.7904 5 0.00372314 291.086 1 temp/skin_04_720_FH.mzML556 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00004719178 145 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9255 269750.0 21.6922 0.302623 3 7.62939e-05 252.109 1 temp/skin_01_720_FH.mzML145 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1593 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.92549 484909.0 242.46 1.93988 7 0.000549316 283.169 1 temp/skin_11_60_OF.mzML1593 1 CCMSLIB00010152594 2150 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925482 220925.0 340.37 1.31184 2 0.000366211 279.159 1 temp/bld_plt2_04_360_1.mzML2150 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005738623 2067 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925476 390790.0 318.191 0.437164 10 0.00012207 279.232 1 temp/skin_07_240_FH.mzML2067 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006675278 142 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925465 2058170.0 20.8164 2.00237 2 0.000518799 259.093 1 temp/skin_09_720_UB.mzML142 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013654421 1599 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925449 416456.0 241.755 1.72434 7 0.000488281 283.17 1 temp/skin_11_0_FH.mzML1599 1 CCMSLIB00005435779 696 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925428 140662.0 106.568 4.26896 6 0.00125122 293.098 1 temp/bld_plt2_03_240_1.mzML696 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004719177 152 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925404 347215.0 22.3393 0.302623 2 7.62939e-05 252.109 1 temp/skin_03_30_OF.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1584 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925398 529958.0 243.145 1.83211 7 0.000518799 283.169 1 temp/skin_05_720_OF.mzML1584 1 CCMSLIB00003134529 1089 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925362 85943.6 167.514 0.832966 5 0.000244141 293.098 1 temp/bld_plt2_04_0_1.mzML1089 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003135498 986 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925354 123782.0 151.742 0.937087 6 0.000274658 293.098 1 temp/bld_plt2_03_60_1.mzML986 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00003138424 2012 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925346 109764.0 311.629 28.1817 3 0.00857544 304.3 1 temp/skin_09_240_OF.mzML2012 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003138424 2015 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925338 68069.2 312.14 29.9869 3 0.00912476 304.3 1 temp/skin_08_480_FH.mzML2015 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135294 1449 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925333 396348.0 220.576 3.5672 6 0.000610352 171.102 1 temp/skin_03_600_UB.mzML1449 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006679469 529 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92533 60987.5 81.7115 1.10162 2 0.000198364 180.066 1 temp/bld_plt2_02_720_1.mzML529 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00005464217 534 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925308 57173.7 81.4298 1.01688 2 0.000183105 180.066 1 temp/bld_plt2_05_120_1.mzML534 1 HIPPURATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 180.066 179.058 1.0 495-69-2 OC(=O)CNC(=O)C1=CC=CC=C1 """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 1.0 Positive GNPS-MSMLS 180.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464217 CCMSLIB00003139700 2470 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9253 115094.0 384.518 0.784604 7 0.000244141 311.164 1 temp/skin_10_720_OF.mzML2470 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 1.0 70356091 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 3.0 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 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92529 304377.0 22.0811 1.39207 3 0.000350952 252.109 1 temp/skin_05_720_FH.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00000207571 1517 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925286 69380.3 237.895 1.82656 3 0.000350952 192.138 1 temp/bld_plt1_09_1440_1.mzML1517 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00010145118 1176 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925256 98942.6 181.297 1.45769 5 0.000427246 293.098 1 temp/bld_plt2_05_120_1.mzML1176 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00004719177 151 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925253 320877.0 22.386 0.544721 2 0.000137329 252.109 1 temp/skin_05_120_UB.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1309 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925251 2277220.0 201.756 2.80205 7 0.000793457 283.169 1 temp/skin_10_120_FH.mzML1309 1 CCMSLIB00013654421 1544 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.92522 431555.0 242.438 1.18548 7 0.000335693 283.17 1 temp/skin_01_30_OF.mzML1544 1 CCMSLIB00006679518 279 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925189 71232.8 42.3357 1.04157 5 0.000213623 205.097 1 temp/skin_03_0_UB.mzML279 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010152594 2127 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925183 210648.0 339.231 0.655918 2 0.000183105 279.159 1 temp/bld_plt2_05_30_1.mzML2127 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006356283 1687 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925178 85884.8 262.6 83.1718 2 0.0147247 177.055 1 temp/bld_plt2_07_720_1.mzML1687 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010152594 2123 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925172 183485.0 339.068 1.20252 2 0.000335693 279.159 1 temp/bld_plt1_trep_07_120_T3.mzML2123 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010139352 1886 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925161 138774.0 284.434 1.76397 3 0.000732422 415.212 1 temp/bld_plt1_blk_04.mzML1886 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00004719177 147 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925153 298574.0 21.9317 0.423672 2 0.000106812 252.109 1 temp/skin_04_360_OF.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1565 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925144 597014.0 243.006 2.58651 7 0.000732422 283.169 1 temp/skin_08_360_UB.mzML1565 1 CCMSLIB00003135796 921 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925125 83211.2 139.453 0.562988 4 0.000152588 271.032 1 temp/bld_plt2_01_30_1.mzML921 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134732 2366 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925125 76219.6 363.865 1.93092 6 0.000579834 300.29 1 temp/skin_04_480_UB.mzML2366 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 1.0 544310 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) 3.0 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 CCMSLIB00010145054 122 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925122 117283.0 18.2446 0.358835 5 6.10352e-05 170.092 1 temp/bld_plt1_trep_09_120_T3.mzML122 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00000207587 1954 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925087 70464.6 300.209 0.266429 2 6.10352e-05 229.086 1 temp/skin_08_600_UB.mzML1954 1 Massbank:EA023003 Benzophenone-3|2-Hydroxy-4-methoxybenzophenone|(2-hydroxy-4-methoxy-phenyl)-phenyl-methanone ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 229.086 0.0 1.0 131-57-7 c1(C(c2ccccc2)=O)c(cc(OC)cc1)O 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207587 CCMSLIB00010133244 139 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925058 97006.7 20.2673 0.0648982 8 1.52588e-05 235.119 1 temp/skin_04_90_FH.mzML139 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010152594 2129 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925055 173965.0 340.062 2.95163 2 0.000823975 279.158 1 temp/bld_plt1_01_120_1.mzML2129 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1587 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.925038 1405140.0 243.353 2.2632 7 0.000640869 283.169 1 temp/skin_09_360_OF.mzML1587 1 CCMSLIB00003135625 544 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.925007 88159.8 83.9659 0.943564 6 0.000274658 291.086 1 temp/skin_03_90_FH.mzML544 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006675282 134 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924988 439194.0 19.5053 3.18024 2 0.000823975 259.093 1 temp/skin_05_0_UB.mzML134 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00005435779 990 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924979 102938.0 150.923 3.9566 6 0.00115967 293.098 1 temp/bld_plt2_08_1440_1.mzML990 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135625 907 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924975 159377.0 139.661 1.25809 6 0.000366211 291.086 1 temp/skin_05_480_UB.mzML907 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005738623 2085 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924959 356468.0 319.31 0.0 9 0.0 279.232 1 temp/skin_04_90_UB.mzML2085 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2359 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924957 280096.0 372.972 1.09291 11 0.000305176 279.232 1 temp/bld_plt2_07_90_1.mzML2359 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1579 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924954 427181.0 242.807 1.93988 8 0.000549316 283.169 1 temp/skin_03_240_FH.mzML1579 1 CCMSLIB00013654421 1306 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924936 728165.0 203.504 2.37097 7 0.000671387 283.169 1 temp/skin_08_120_OF.mzML1306 1 CCMSLIB00013654421 1314 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924922 931128.0 203.425 3.77199 6 0.00106812 283.169 1 temp/skin_05_60_OF.mzML1314 1 CCMSLIB00010139352 1825 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924906 2606980.0 284.24 0.367495 4 0.000152588 415.211 1 temp/skin_04_1440_OF.mzML1825 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003137232 104 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924902 156894.0 15.4543 6.95562 6 0.00126648 182.081 1 temp/derm_000092426.mzML104 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00005738623 1968 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924899 141504.0 311.91 0.874329 11 0.000244141 279.232 1 temp/bld_plt1_03_360_1.mzML1968 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139346 1864 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924881 2126260.0 283.743 0.367495 5 0.000152588 415.211 1 temp/skin_03_120_FH.mzML1864 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010108593 158 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924866 84569.6 24.4335 2.57244 5 0.000427246 166.086 1 temp/derm_000092372.mzML158 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00006366909 528 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924839 121161.0 82.8696 12.6855 5 0.00369263 291.086 1 temp/skin_02_120_OF.mzML528 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010135391 202 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924831 185806.0 30.2334 1.3324 7 0.000274658 206.139 1 temp/skin_05_240_FH.mzML202 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00004719178 146 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924829 227462.0 21.651 0.968393 3 0.000244141 252.109 1 temp/skin_09_60_FH.mzML146 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924818 241987.0 21.6394 0.605246 3 0.000152588 252.109 1 temp/skin_02_720_UB.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006366909 551 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924816 114604.0 87.4361 13.8387 5 0.00402832 291.086 1 temp/skin_09_1440_FH.mzML551 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005435780 227 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9248 116974.0 34.4838 2.61514 9 0.000823975 315.08 1 temp/bld_plt1_05_1440_1.mzML227 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924798 289077.0 21.6282 1.08944 3 0.000274658 252.109 1 temp/skin_08_60_UB.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1300 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924781 1776210.0 202.439 3.44868 7 0.000976562 283.169 1 temp/skin_09_1440_FH.mzML1300 1 CCMSLIB00005435779 1739 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924759 114785.0 273.672 3.74836 6 0.00109863 293.098 1 temp/bld_plt1_07_30_1.mzML1739 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006366909 553 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924758 101372.0 86.337 11.8468 5 0.00344849 291.087 1 temp/skin_07_720_UB.mzML553 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00000567923 2174 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92475 78608.4 329.463 1.3021 11 0.000366211 281.247 1 temp/skin_03_1440_UB.mzML2174 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006675278 135 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924742 4665700.0 20.1582 1.88459 2 0.000488281 259.092 1 temp/skin_03_90_OF.mzML135 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013654421 1583 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924726 743570.0 242.612 0.86217 7 0.000244141 283.17 1 temp/skin_09_120_UB.mzML1583 1 CCMSLIB00000221371 92 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924715 2863480.0 13.7663 2.43957 4 0.000366211 150.113 1 temp/skin_11_480_FH.mzML92 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00013654421 1292 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924702 408544.0 202.821 3.01759 7 0.000854492 283.169 1 temp/skin_02_0_UB.mzML1292 1 CCMSLIB00013654421 1320 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.9247 1529670.0 202.805 4.09531 8 0.00115967 283.169 1 temp/skin_11_360_FH.mzML1320 1 CCMSLIB00005435780 128 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92464 2448310.0 19.1845 3.00256 10 0.000946045 315.08 1 temp/bld_plt2_09_0_1.mzML128 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010152594 2143 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924634 247146.0 340.236 1.20252 2 0.000335693 279.159 1 temp/bld_plt2_05_120_1.mzML2143 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005738623 2089 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924593 620601.0 320.202 0.0 9 0.0 279.232 1 temp/skin_03_240_OF.mzML2089 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 1092 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924571 121986.0 168.888 1.24945 5 0.000366211 293.098 1 temp/bld_plt2_08_0_1.mzML1092 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006366909 623 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924558 69260.0 97.1714 12.371 5 0.00360107 291.086 1 temp/skin_11_60_FH.mzML623 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010107223 1156 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924558 194007.0 180.946 1.04892 8 0.000198364 189.112 1 temp/skin_07_1440_OF.mzML1156 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005738623 2063 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92454 375715.0 319.835 0.437164 11 0.00012207 279.232 1 temp/skin_10_600_OF.mzML2063 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1547 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924538 696061.0 242.265 4.20308 7 0.00119019 283.169 1 temp/skin_01_0_UB.mzML1547 1 CCMSLIB00000223091 685 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924514 146454.0 105.258 3.6694 4 0.00106812 291.086 1 temp/skin_11_30_UB.mzML685 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003139133 1625 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924507 195757.0 254.121 0.930584 14 0.000396729 426.322 1 temp/bld_plt2_04_1440_1.mzML1625 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00010139346 1810 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924505 1486490.0 282.809 0.367495 5 0.000152588 415.211 1 temp/skin_04_0_OF.mzML1810 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013654421 1317 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924503 2537370.0 202.146 2.80205 8 0.000793457 283.169 1 temp/skin_05_600_OF.mzML1317 1 CCMSLIB00003135796 910 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924494 80983.6 139.941 0.450391 3 0.00012207 271.032 1 temp/bld_plt2_08_360_1.mzML910 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010140771 2135 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924476 85863.1 323.448 1.43285 5 0.000427246 298.181 1 temp/skin_11_480_UB.mzML2135 1 ibuprofen piconol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 298.18 297.173 1.0 CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 """InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3""" ACEWLPOYLGNNHV-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 298.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H23NO2 ACEWLPOYLGNNHV-UHFFFAOYSA-N ACEWLPOYLGNNHV Lipids and lipid-like molecules Prenol lipids Monoterpenoids Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140771 CCMSLIB00013654421 1583 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.92447 626412.0 242.38 2.80205 7 0.000793457 283.169 1 temp/skin_04_600_OF.mzML1583 1 CCMSLIB00010152594 2126 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92445 269100.0 339.212 0.437279 2 0.00012207 279.159 1 temp/bld_plt2_10_30_1.mzML2126 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010141355 2108 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924422 112935.0 326.042 0.588453 2 0.000183105 311.164 1 temp/skin_10_90_FH.mzML2108 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00005435779 782 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924419 126857.0 119.923 4.26896 6 0.00125122 293.098 1 temp/bld_plt2_10_90_1.mzML782 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137498 101 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924418 138605.0 14.971 0.261401 8 4.57764e-05 175.119 1 temp/derm_000092375.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00005738623 2094 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924386 566271.0 320.116 0.0 9 0.0 279.232 1 temp/skin_11_60_UB.mzML2094 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 152 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924372 337676.0 22.5194 0.726295 3 0.000183105 252.109 1 temp/skin_03_240_OF.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006678905 134 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924369 317897.0 19.8195 2.23709 5 0.000335693 150.058 1 temp/skin_07_60_FH.mzML134 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00005738623 2340 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924365 187343.0 373.225 1.53008 9 0.000427246 279.232 1 temp/bld_plt2_10_720_1.mzML2340 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 146 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924358 341216.0 21.496 1.02892 3 0.000259399 252.109 1 temp/skin_08_120_FH.mzML146 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1601 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924353 519169.0 243.287 1.40103 7 0.000396729 283.17 1 temp/skin_03_90_FH.mzML1601 1 CCMSLIB00006675282 133 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924349 230878.0 19.3407 1.53123 2 0.000396729 259.092 1 temp/skin_11_120_OF.mzML133 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00010108593 259 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924327 228139.0 39.7044 3.21555 6 0.000534058 166.087 1 temp/bld_plt2_03_720_1.mzML259 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013654421 1568 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924309 764694.0 243.508 3.01759 7 0.000854492 283.169 1 temp/skin_09_60_OF.mzML1568 1 CCMSLIB00013654421 1555 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924304 1282540.0 243.242 2.80205 7 0.000793457 283.169 1 temp/skin_09_1440_UB.mzML1555 1 CCMSLIB00006366909 889 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924296 74134.5 137.9 13.0 5 0.00378418 291.086 1 temp/skin_04_240_UB.mzML889 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003139723 2453 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924296 160821.0 382.449 1.27498 6 0.000396729 311.164 1 temp/skin_10_120_UB.mzML2453 1 Spectral Match to Avobenzone from NIST14 LC-ESI qTof Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt M+H 311.164 0.0 1.0 70356091 O=C(CC(c1ccc(OC)cc1)=O)c2ccc(C(C)(C)C)cc2 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 3.0 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:CCMSLIB00003139723 CCMSLIB00000221213 622 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924257 95030.8 96.271 2.83068 5 0.000823975 291.086 1 temp/skin_07_0_UB.mzML622 1 ReSpect:PT104550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221213 CCMSLIB00003139023 275 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924257 104000.0 41.4038 0.743979 5 0.000152588 205.097 1 temp/skin_09_30_OF.mzML275 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00013654421 1556 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924233 323454.0 242.132 1.93988 7 0.000549316 283.169 1 temp/skin_08_120_FH.mzML1556 1 CCMSLIB00013654421 1570 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924232 1012120.0 242.936 2.90982 7 0.000823975 283.169 1 temp/skin_07_480_UB.mzML1570 1 CCMSLIB00005738623 2086 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924231 699533.0 319.506 0.546456 9 0.000152588 279.232 1 temp/skin_05_360_OF.mzML2086 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010113123 2474 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924226 140682.0 384.629 2.41043 5 0.000701904 291.196 1 temp/skin_10_240_FH.mzML2474 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00006679469 598 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924221 80826.3 94.2649 1.86428 2 0.000335693 180.066 1 temp/bld_plt1_02_480_1.mzML598 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010133733 849 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924207 79589.6 132.556 0.639322 7 0.000213623 334.14 1 temp/skin_02_240_OF.mzML849 1 Golotimod ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 334.14 333.132 1.0 N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O """InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1""" CATMPQFFVNKDEY-YPMHNXCESA-N 3.0 Positive MCE-DRUG 334.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 CATMPQFFVNKDEY-YPMHNXCESA-N CATMPQFFVNKDEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133733 CCMSLIB00003138424 2018 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924203 118365.0 313.052 29.7864 3 0.00906372 304.3 1 temp/skin_08_1440_FH.mzML2018 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003134732 2331 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924196 142643.0 363.123 1.52441 6 0.000457764 300.289 1 temp/skin_04_30_UB.mzML2331 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 1.0 544310 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) 3.0 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 CCMSLIB00005435780 210 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924195 139643.0 32.2719 2.51828 10 0.000793457 315.08 1 temp/bld_plt1_04_240_1.mzML210 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006679518 285 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92418 64886.2 45.0727 1.56236 4 0.000320435 205.097 1 temp/skin_01_0_OF.mzML285 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010149160 2238 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924178 217313.0 348.141 0.406584 9 0.000244141 600.468 1 temp/skin_08_1440_FH.mzML2238 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005738623 2065 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924177 122878.0 321.376 0.874329 9 0.000244141 279.232 1 temp/skin_10_0_UB.mzML2065 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719177 146 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924174 353322.0 21.5001 0.605246 2 0.000152588 252.109 1 temp/skin_11_720_FH.mzML146 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1605 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924173 1112380.0 242.398 2.80205 8 0.000793457 283.169 1 temp/skin_03_1440_UB.mzML1605 1 CCMSLIB00013654421 1597 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924158 352175.0 242.433 2.69428 8 0.000762939 283.169 1 temp/skin_03_1440_FH.mzML1597 1 CCMSLIB00005720266 2482 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924153 155322.0 386.06 2.51523 3 0.000732422 291.196 1 temp/skin_10_240_UB.mzML2482 1 Octinoxate LC-ESI Orbitrap Commercial Daniel Petras Ralph Torres M+H 291.195 291.195 1.0 CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720266 CCMSLIB00006366909 719 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924146 123491.0 113.932 13.5242 5 0.00393677 291.086 1 temp/skin_07_0_FH.mzML719 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010133733 866 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924139 108447.0 132.181 0.547991 8 0.000183105 334.14 1 temp/skin_05_0_FH.mzML866 1 Golotimod ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 334.14 333.132 1.0 N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O """InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1""" CATMPQFFVNKDEY-YPMHNXCESA-N 3.0 Positive MCE-DRUG 334.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 CATMPQFFVNKDEY-YPMHNXCESA-N CATMPQFFVNKDEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133733 CCMSLIB00013654421 1579 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924119 827842.0 242.264 2.04765 7 0.000579834 283.169 1 temp/skin_10_480_OF.mzML1579 1 CCMSLIB00004719177 153 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924115 265726.0 22.7043 0.907869 2 0.000228882 252.109 1 temp/skin_05_600_UB.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1569 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924092 1437270.0 242.894 2.69428 7 0.000762939 283.169 1 temp/skin_02_480_UB.mzML1569 1 CCMSLIB00013654421 1561 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.924073 381974.0 241.785 2.69428 8 0.000762939 283.169 1 temp/skin_10_600_FH.mzML1561 1 CCMSLIB00006416634 136 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924048 163126.0 20.0105 22.9926 2 0.00616455 268.104 1 temp/skin_05_360_OF.mzML136 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00005435780 132 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924048 1192550.0 19.2472 2.42142 10 0.000762939 315.08 1 temp/bld_plt1_03_360_1.mzML132 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005435515 1488 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924027 213599.0 232.986 1.20568 16 0.000518799 430.296 1 temp/bld_plt2_01_240_1.mzML1488 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00003136870 2596 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924021 311350.0 414.07 0.538679 11 0.000152588 283.263 1 temp/bld_plt1_05_60_1.mzML2596 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135498 1400 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.924007 68674.1 216.575 1.24945 5 0.000366211 293.098 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML1400 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00003135796 1004 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923997 32628.0 155.254 0.225195 3 6.10352e-05 271.032 1 temp/bld_plt1_03_360_1.mzML1004 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013654421 1589 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923977 561171.0 242.942 3.87976 8 0.00109863 283.169 1 temp/skin_09_0_FH.mzML1589 1 CCMSLIB00004719178 143 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923972 507761.0 21.4312 0.605246 3 0.000152588 252.109 1 temp/skin_03_720_FH.mzML143 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1597 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923968 518617.0 243.479 2.15542 8 0.000610352 283.169 1 temp/skin_03_60_UB.mzML1597 1 CCMSLIB00003137206 128 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923948 80376.9 18.8193 0.847357 7 0.000305176 360.15 1 temp/skin_01_480_FH.mzML128 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Piel, Dittmann Data deposited by eriche M+NH4 360.15 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.15 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:CCMSLIB00003137206 CCMSLIB00003139023 442 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923929 79908.8 67.2673 1.85995 5 0.00038147 205.097 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML442 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00010129864 2051 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92391 239627.0 317.734 0.518099 8 0.000213623 412.321 1 temp/skin_02_1440_OF.mzML2051 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003135796 940 ccms_peak/raw_data/skin_blank_08.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923906 59785.4 138.331 1.12598 4 0.000305176 271.032 1 temp/skin_blank_08.mzML940 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00004719178 152 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923906 275877.0 22.2314 1.21049 3 0.000305176 252.109 1 temp/skin_10_120_FH.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003137232 137 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923896 209507.0 21.049 7.62604 6 0.00138855 182.081 1 temp/bld_plt2_blk_03.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00006366909 669 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923895 144545.0 105.194 11.9516 5 0.003479 291.087 1 temp/skin_08_30_OF.mzML669 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013654421 1324 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923888 2812740.0 202.221 2.69428 7 0.000762939 283.169 1 temp/skin_03_480_UB.mzML1324 1 CCMSLIB00004719177 149 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923886 297205.0 22.0976 0.726295 2 0.000183105 252.109 1 temp/skin_01_720_UB.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00006682609 539 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923875 49138.5 82.5406 1.01688 2 0.000183105 180.066 1 temp/bld_plt2_09_240_1.mzML539 1 HIPPURIC ACID ESI qTof isolated MoNA MoNA:MoNA032899 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006682609 CCMSLIB00013655151 224 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923865 71487.4 35.1601 2.14189 6 0.00050354 235.092 1 temp/bld_plt1_09_1440_1.mzML224 1 CCMSLIB00003134732 2346 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923864 134225.0 363.523 2.03255 7 0.000610352 300.29 1 temp/skin_04_120_FH.mzML2346 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 1.0 544310 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) 3.0 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 CCMSLIB00010152594 2148 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923861 313910.0 340.399 2.51435 2 0.000701904 279.158 1 temp/bld_plt1_05_480_1.mzML2148 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000223091 585 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923846 96035.5 91.379 2.20164 4 0.000640869 291.086 1 temp/skin_09_120_FH.mzML585 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00005726321 1361 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923839 1244570.0 211.149 1.27864 3 0.000213623 167.07 1 temp/skin_04_0_FH.mzML1361 1 Massbank:UF423301 Ethylparaben|4-Hydroxybenzoate-ethyl ESI Hybrid FT Isolated Massbank Massbank M+H 167.07 0.0 1.0 121-58-4 CCOC(=O)C1=CC=C(O)C=C1 1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 Positive MASSBANK 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726321 CCMSLIB00013654421 1582 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923797 560057.0 242.872 3.87976 7 0.00109863 283.169 1 temp/skin_05_1440_UB.mzML1582 1 CCMSLIB00010152594 2145 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923783 203280.0 339.217 2.51435 2 0.000701904 279.158 1 temp/bld_plt1_07_240_1.mzML2145 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1298 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923782 673371.0 203.247 3.55645 6 0.00100708 283.169 1 temp/skin_08_1440_OF.mzML1298 1 CCMSLIB00013654421 1565 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923777 471125.0 242.391 2.04765 7 0.000579834 283.169 1 temp/skin_10_1440_OF.mzML1565 1 CCMSLIB00013654421 1547 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923766 693242.0 243.558 4.09531 7 0.00115967 283.169 1 temp/skin_08_90_FH.mzML1547 1 CCMSLIB00010139346 1853 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92375 1378070.0 282.036 0.146998 5 6.10352e-05 415.211 1 temp/skin_11_60_OF.mzML1853 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00000579756 1532 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923718 70700.7 237.289 1.5089 4 0.000289917 192.138 1 temp/bld_plt2_08_1440_1.mzML1532 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00003137613 137 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923716 173932.0 20.9939 2.01125 7 0.000366211 182.081 1 temp/derm_000092430.mzML137 1 Spectral Match to L-Tyrosine from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H 182.081 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137613 CCMSLIB00013654421 1580 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923702 302383.0 242.009 1.61657 8 0.000457764 283.17 1 temp/skin_05_30_OF.mzML1580 1 CCMSLIB00003135498 1191 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923679 97231.6 184.156 1.35357 5 0.000396729 293.098 1 temp/bld_plt2_08_0_1.mzML1191 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00010145054 156 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923667 45653.2 23.6202 0.358835 5 6.10352e-05 170.092 1 temp/bld_plt2_trep_09_120_T2.mzML156 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00010125870 2623 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923657 79119.4 418.412 0.685101 6 0.000183105 267.268 1 temp/bld_plt1_11_1440_1.mzML2623 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923656 247667.0 22.0622 0.968393 3 0.000244141 252.109 1 temp/skin_09_480_UB.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719178 153 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923655 358394.0 22.1936 0.302623 3 7.62939e-05 252.109 1 temp/skin_04_240_UB.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010114338 2592 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923654 414118.0 412.754 0.460203 10 0.00012207 265.253 1 temp/bld_plt2_08_0_1.mzML2592 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005435779 1002 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923628 83896.9 151.825 4.37309 6 0.00128174 293.098 1 temp/bld_plt2_09_720_1.mzML1002 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005736064 2487 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92361 193173.0 393.169 2.92972 12 0.000823975 281.248 1 temp/bld_plt2_02_120_1.mzML2487 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013654421 1565 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923609 560369.0 242.589 1.5088 7 0.000427246 283.17 1 temp/skin_08_1440_FH.mzML1565 1 CCMSLIB00005435779 1283 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923598 109644.0 198.078 4.68545 6 0.00137329 293.098 1 temp/bld_plt2_01_1440_1.mzML1283 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679469 541 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923587 66054.0 82.8744 1.2711 2 0.000228882 180.066 1 temp/bld_plt2_trep_09_120_T2.mzML541 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010139346 1854 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923581 765917.0 282.528 0.440994 5 0.000183105 415.211 1 temp/skin_03_90_FH.mzML1854 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00000221217 880 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923574 56914.6 138.308 2.51616 4 0.000732422 291.086 1 temp/skin_08_1440_UB.mzML880 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010111124 865 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923567 93915.6 137.345 0.0 6 0.0 291.086 1 temp/skin_02_120_UB.mzML865 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00010102901 111 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923561 1224530.0 16.0287 0.385158 5 7.62939e-05 198.085 1 temp/skin_05_360_UB.mzML111 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00013654421 1292 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923558 948143.0 202.778 2.80205 6 0.000793457 283.169 1 temp/skin_09_60_UB.mzML1292 1 CCMSLIB00006679518 275 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923551 75050.2 42.9802 1.78555 5 0.000366211 205.097 1 temp/skin_09_60_UB.mzML275 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010149714 1515 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923542 80019.5 237.746 0.0794157 4 1.52588e-05 192.138 1 temp/bld_plt1_05_60_1.mzML1515 1 Diethyltoluamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 192.138 191.131 1.0 CCN(CC)C(=O)c1cccc(C)c1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" MMOXZBCLCQITDF-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010149714 CCMSLIB00004719177 153 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923539 182806.0 23.0281 1.21049 2 0.000305176 252.109 1 temp/skin_05_1440_FH.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00004719178 153 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923533 155037.0 22.667 1.45259 3 0.000366211 252.109 1 temp/skin_05_360_OF.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006356283 1681 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923532 71854.4 262.874 83.3442 2 0.0147552 177.055 1 temp/bld_plt1_10_600_1.mzML1681 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003134529 797 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923502 105003.0 121.27 0.728845 5 0.000213623 293.098 1 temp/bld_plt2_trep_09_120_T3.mzML797 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00013654421 1306 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923499 1740200.0 202.157 2.58651 7 0.000732422 283.169 1 temp/skin_08_480_UB.mzML1306 1 CCMSLIB00003135625 588 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923483 113582.0 90.6086 1.36293 6 0.000396729 291.086 1 temp/skin_05_90_OF.mzML588 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013654421 1606 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923481 711007.0 242.838 2.2632 7 0.000640869 283.169 1 temp/skin_11_90_FH.mzML1606 1 CCMSLIB00005738623 2081 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923476 290972.0 320.802 0.109291 8 3.05176e-05 279.232 1 temp/skin_04_720_OF.mzML2081 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010135391 181 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923473 361534.0 26.9173 0.592176 6 0.00012207 206.139 1 temp/skin_04_240_FH.mzML181 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00003137464 2434 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923462 162368.0 389.576 2.26706 10 0.000610352 269.227 1 temp/bld_plt1_trep_07_120_T3.mzML2434 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00005435779 794 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923462 94151.0 121.283 3.9566 5 0.00115967 293.098 1 temp/bld_plt2_trep_09_120_T2.mzML794 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005884718 196 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923456 55329.3 30.0533 0.252808 7 4.57764e-05 181.072 1 temp/bld_plt1_08_30_1.mzML196 1 THEOBROMINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 181.072 0.0 1.0 83-67-0 CN1C=NC2=C1C(=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) 1.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884718 CCMSLIB00003137232 143 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923449 144948.0 21.4815 7.37463 6 0.00134277 182.081 1 temp/derm_000092373.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00003136870 2213 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923438 80393.9 343.296 2.15472 11 0.000610352 283.264 1 temp/bld_plt1_trep_10_120_T3.mzML2213 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010149714 1522 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923437 19526.7 237.794 1.11182 3 0.000213623 192.138 1 temp/bld_plt2_07_480_1.mzML1522 1 Diethyltoluamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 192.138 191.131 1.0 CCN(CC)C(=O)c1cccc(C)c1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" MMOXZBCLCQITDF-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010149714 CCMSLIB00006679518 274 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923432 63148.1 42.6616 1.19037 5 0.000244141 205.097 1 temp/bld_plt1_11_1440_1.mzML274 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005738623 2046 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923422 472082.0 319.597 0.218582 10 6.10352e-05 279.232 1 temp/skin_07_120_OF.mzML2046 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010133601 161 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923413 40046.4 24.0125 1.60548 9 0.000335693 209.092 1 temp/bld_plt2_09_90_1.mzML161 1 D-Kynurenine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 209.092 208.085 1.0 Nc1ccccc1C(=O)C[C@@H](N)C(=O)O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m1/s1""" YGPSJZOEDVAXAB-MRVPVSSYSA-N 3.0 Positive MCE-DRUG 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-MRVPVSSYSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133601 CCMSLIB00010145118 996 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923388 106919.0 152.16 1.04121 4 0.000305176 293.098 1 temp/bld_plt2_04_120_1.mzML996 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003138424 2023 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923374 77636.7 312.541 30.3881 3 0.00924683 304.3 1 temp/skin_09_60_FH.mzML2023 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006678905 143 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923371 245280.0 20.9876 1.83035 5 0.000274658 150.058 1 temp/skin_05_90_FH.mzML143 1 METHIONINE ESI Orbitrap isolated MoNA MoNA:MoNA037049 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006678905 CCMSLIB00006366909 325 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92334 63648.6 48.9347 12.8952 5 0.00375366 291.086 1 temp/skin_03_1440_UB.mzML325 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003139536 1481 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923339 532376.0 232.818 0.785328 17 0.000366211 466.316 1 temp/bld_plt1_03_360_1.mzML1481 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00006679518 287 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92333 64142.9 43.7874 0.967173 5 0.000198364 205.097 1 temp/bld_plt1_01_720_1.mzML287 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003136000 118 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923322 141512.0 17.6493 0.953117 5 0.000167847 176.103 1 temp/derm_000092420.mzML118 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00003139023 477 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923307 42254.2 73.3137 1.41356 5 0.000289917 205.097 1 temp/bld_plt1_08_600_1.mzML477 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00006678666 277 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923298 64462.1 42.2517 1.19037 6 0.000244141 205.097 1 temp/skin_05_30_UB.mzML277 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006356283 1685 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92329 100685.0 262.991 84.0337 2 0.0148773 177.055 1 temp/bld_plt2_trep_09_120_T1.mzML1685 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003134529 1084 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923288 96175.5 166.86 1.24945 6 0.000366211 293.098 1 temp/bld_plt2_02_720_1.mzML1084 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00006675278 142 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923267 2807530.0 20.7104 1.53123 2 0.000396729 259.092 1 temp/skin_05_480_UB.mzML142 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005738623 2077 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923259 568912.0 319.156 0.218582 10 6.10352e-05 279.232 1 temp/skin_03_720_FH.mzML2077 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139352 1792 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923247 183102.0 283.109 2.27847 4 0.000946045 415.212 1 temp/bld_plt2_08_0_1.mzML1792 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006680071 1327 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923228 153616.0 206.864 0.588142 15 0.000213623 363.217 1 temp/bld_plt1_05_60_1.mzML1327 1 CORTISOL ESI Orbitrap isolated MoNA MoNA:MoNA037253 M+H 363.217 0.0 1.0 C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@](C(=O)CO)([C@@]4(C)C[C@@H]([C@@H]31)O)O """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680071 CCMSLIB00010139352 1812 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923212 181450.0 284.436 1.61698 4 0.000671387 415.212 1 temp/bld_plt2_03_120_1.mzML1812 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010114338 2248 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923212 168516.0 345.436 1.49566 9 0.000396729 265.253 1 temp/skin_08_600_UB.mzML2248 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013654421 1575 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923204 1194750.0 243.307 1.93988 7 0.000549316 283.169 1 temp/skin_10_480_FH.mzML1575 1 CCMSLIB00000006568 1485 ccms_peak/raw_data/diphen_calcurve_1000ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923199 139548.0 218.909 1.78695 2 0.000457764 256.17 1 temp/diphen_calcurve_1000ngmL_1.mzML1485 1 Diphenylhydramine LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 256.17 255.162 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 InChI=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 3.0 Positive GNPS-SELLECKCHEM-FDA-PART1 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:CCMSLIB00000006568 CCMSLIB00013654421 1588 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923193 541558.0 242.587 1.83211 8 0.000518799 283.169 1 temp/skin_03_480_UB.mzML1588 1 CCMSLIB00004719178 147 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923181 240863.0 22.0012 0.66577 3 0.000167847 252.109 1 temp/skin_02_480_OF.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1560 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923181 1197470.0 243.163 2.69428 7 0.000762939 283.169 1 temp/skin_10_60_UB.mzML1560 1 CCMSLIB00013654421 1576 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923173 956599.0 242.585 1.18548 7 0.000335693 283.17 1 temp/skin_08_720_UB.mzML1576 1 CCMSLIB00005435779 896 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923157 136840.0 136.033 4.16484 5 0.0012207 293.098 1 temp/bld_plt2_04_90_1.mzML896 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005767133 1972 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92315 87277.5 301.29 1.06572 2 0.000244141 229.086 1 temp/skin_05_90_UB.mzML1972 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00005738623 2060 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923141 375803.0 318.666 0.437164 10 0.00012207 279.232 1 temp/skin_04_120_FH.mzML2060 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 144 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923132 228409.0 20.9927 0.968393 3 0.000244141 252.109 1 temp/skin_05_720_UB.mzML144 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2087 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923126 472001.0 319.456 0.546456 9 0.000152588 279.232 1 temp/skin_04_600_UB.mzML2087 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655151 222 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.923116 81207.5 34.7877 2.3366 6 0.000549316 235.093 1 temp/bld_plt1_01_60_1.mzML222 1 CCMSLIB00003134732 2363 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923106 109472.0 364.956 1.42278 6 0.000427246 300.289 1 temp/skin_02_0_OF.mzML2363 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 1.0 544310 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) 3.0 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 CCMSLIB00006678666 279 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923098 76644.2 42.36 0.0743979 5 1.52588e-05 205.097 1 temp/skin_03_240_UB.mzML279 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006679518 291 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923092 68709.4 43.7929 1.78555 5 0.000366211 205.097 1 temp/skin_11_720_FH.mzML291 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010108593 197 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923084 126162.0 30.1451 3.21555 5 0.000534058 166.087 1 temp/bld_plt2_trep_07_120_T1.mzML197 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003134529 1279 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923082 110257.0 199.756 1.77005 5 0.000518799 293.099 1 temp/bld_plt2_10_30_1.mzML1279 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00005883630 144 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923076 191791.0 21.2468 2.34701 5 0.000396729 169.036 1 temp/bld_plt1_02_90_1.mzML144 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00003138424 2020 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923052 63469.3 315.493 29.3852 3 0.00894165 304.3 1 temp/skin_04_0_OF.mzML2020 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135969 1139 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92305 306814.0 178.853 2.05113 6 0.000350952 171.102 1 temp/derm_000092430.mzML1139 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135969 CCMSLIB00010125664 2232 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923048 44394.0 345.52 1.38061 9 0.000366211 265.253 1 temp/skin_05_1440_OF.mzML2232 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010102901 108 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923044 1334360.0 15.7556 0.693284 4 0.000137329 198.085 1 temp/skin_05_0_UB.mzML108 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003138424 2014 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.923024 50593.3 314.122 29.4855 3 0.00897217 304.3 1 temp/skin_01_600_UB.mzML2014 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006366867 340 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922992 136069.0 52.5569 13.1049 7 0.0038147 291.086 1 temp/skin_01_60_OF.mzML340 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366867 CCMSLIB00013654421 1320 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922987 894459.0 202.941 2.90982 7 0.000823975 283.169 1 temp/skin_01_120_OF.mzML1320 1 CCMSLIB00013654421 1575 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922977 397051.0 242.087 2.15542 7 0.000610352 283.169 1 temp/skin_03_30_UB.mzML1575 1 CCMSLIB00003140174 1799 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922974 94348.6 275.319 3.19954 7 0.000915527 286.144 1 temp/skin_02_1440_UB.mzML1799 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00010145118 1797 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922961 70930.1 287.816 0.832966 5 0.000244141 293.098 1 temp/bld_plt1_10_0_1.mzML1797 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010139352 1831 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922959 152470.0 284.792 1.32298 4 0.000549316 415.212 1 temp/bld_plt2_09_240_1.mzML1831 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013654421 1565 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922943 350416.0 241.764 1.93988 7 0.000549316 283.169 1 temp/skin_02_600_UB.mzML1565 1 CCMSLIB00010113123 2477 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922924 158784.0 387.153 2.09602 5 0.000610352 291.196 1 temp/skin_07_30_FH.mzML2477 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00003134529 994 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92292 139785.0 154.449 0.937087 5 0.000274658 293.098 1 temp/bld_plt2_07_0_1.mzML994 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00000221217 879 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922912 84991.3 137.842 2.72584 4 0.000793457 291.086 1 temp/skin_02_600_OF.mzML879 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013654421 1306 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922901 636424.0 203.311 2.80205 6 0.000793457 283.169 1 temp/skin_01_720_UB.mzML1306 1 CCMSLIB00006675282 148 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922893 1594470.0 21.4267 1.7668 2 0.000457764 259.092 1 temp/skin_09_360_OF.mzML148 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00013654421 1594 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922873 457669.0 243.859 2.90982 7 0.000823975 283.169 1 temp/skin_04_360_OF.mzML1594 1 CCMSLIB00013655151 220 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922862 83731.4 33.9589 2.40151 8 0.000564575 235.093 1 temp/bld_plt1_10_60_1.mzML220 1 CCMSLIB00003136528 2419 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922856 69174.7 386.559 2.26706 10 0.000610352 269.227 1 temp/bld_plt2_09_480_1.mzML2419 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00005883630 140 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922847 146266.0 21.1475 1.80539 5 0.000305176 169.036 1 temp/bld_plt2_07_720_1.mzML140 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00013654421 1571 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922846 556640.0 242.757 1.83211 7 0.000518799 283.169 1 temp/skin_08_90_OF.mzML1571 1 CCMSLIB00005758428 525 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922844 100643.0 82.3264 2.72584 4 0.000793457 291.086 1 temp/skin_02_720_OF.mzML525 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00013654421 1589 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922819 619643.0 243.251 2.80205 7 0.000793457 283.169 1 temp/skin_03_240_UB.mzML1589 1 CCMSLIB00003135915 132 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922819 88947.2 19.7442 1.94892 7 0.000701904 360.15 1 temp/skin_03_0_FH.mzML132 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+NH4 360.151 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.151 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:CCMSLIB00003135915 CCMSLIB00005738623 2074 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922797 300270.0 321.214 0.437164 10 0.00012207 279.232 1 temp/skin_10_120_OF.mzML2074 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655151 116 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922788 201089.0 17.3741 2.3366 9 0.000549316 235.093 1 temp/bld_plt1_trep_10_120_T3.mzML116 1 CCMSLIB00013654421 1561 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.92278 359214.0 242.213 1.72434 7 0.000488281 283.17 1 temp/skin_05_480_OF.mzML1561 1 CCMSLIB00004719177 151 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922758 193502.0 22.2163 0.242098 2 6.10352e-05 252.109 1 temp/skin_05_0_OF.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1304 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922748 1640020.0 201.812 2.47874 7 0.000701904 283.169 1 temp/skin_10_240_UB.mzML1304 1 CCMSLIB00013654421 1577 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922747 522392.0 242.839 2.69428 6 0.000762939 283.169 1 temp/skin_05_90_FH.mzML1577 1 CCMSLIB00006675282 143 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922745 1787990.0 20.8479 1.17787 2 0.000305176 259.092 1 temp/skin_07_360_OF.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00013654421 1583 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922736 587690.0 241.816 2.37097 7 0.000671387 283.169 1 temp/skin_03_600_FH.mzML1583 1 CCMSLIB00005883630 144 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922692 182129.0 21.4236 1.62485 5 0.000274658 169.036 1 temp/bld_plt2_08_480_1.mzML144 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00004719177 155 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922687 140087.0 22.7405 0.0 2 0.0 252.109 1 temp/skin_07_240_OF.mzML155 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1576 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922687 439269.0 242.278 2.15542 7 0.000610352 283.169 1 temp/skin_04_120_OF.mzML1576 1 CCMSLIB00004719177 155 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922684 142297.0 23.1353 0.726295 2 0.000183105 252.109 1 temp/skin_05_60_FH.mzML155 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00006119730 126 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922679 161569.0 18.3365 1.02445 2 0.000274658 268.104 1 temp/skin_09_360_UB.mzML126 1 Adenosine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 268.104 0.0 1.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006119730 CCMSLIB00010102901 105 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922675 1529070.0 15.4212 0.616252 4 0.00012207 198.085 1 temp/skin_05_90_UB.mzML105 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003136025 1997 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922669 94942.3 314.477 3.61035 3 0.00109863 304.3 1 temp/derm_000092386.mzML1997 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00006675278 147 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922669 961725.0 21.7875 2.35573 2 0.000610352 259.093 1 temp/skin_11_60_OF.mzML147 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005736064 2475 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922663 231633.0 393.171 2.60419 12 0.000732422 281.248 1 temp/bld_plt1_11_90_1.mzML2475 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013654421 1582 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922657 473536.0 243.116 3.77199 7 0.00106812 283.169 1 temp/skin_07_0_UB.mzML1582 1 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922628 307758.0 21.8387 0.181574 3 4.57764e-05 252.109 1 temp/skin_08_1440_OF.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006678666 267 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922612 76147.5 41.1095 1.33916 6 0.000274658 205.097 1 temp/skin_09_360_UB.mzML267 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00010152594 2133 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922602 200201.0 339.755 3.27959 2 0.000915527 279.158 1 temp/bld_plt1_01_0_1.mzML2133 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010152594 2258 ccms_peak/raw_data/diphen_calcurve_1ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922545 114473.0 340.878 0.10932 2 3.05176e-05 279.159 1 temp/diphen_calcurve_1ngmL_2.mzML2258 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000221217 915 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922535 56761.3 137.752 2.621 4 0.000762939 291.086 1 temp/skin_11_1440_UB.mzML915 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013654421 1563 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922533 967250.0 242.481 2.58651 7 0.000732422 283.169 1 temp/skin_10_1440_FH.mzML1563 1 CCMSLIB00000221217 671 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922531 58310.2 101.968 2.0968 4 0.000610352 291.086 1 temp/skin_07_360_UB.mzML671 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00004719178 143 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922519 202341.0 21.2526 0.121049 3 3.05176e-05 252.109 1 temp/skin_02_1440_UB.mzML143 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00000479746 293 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922516 97126.6 43.7159 62.1183 6 0.0127411 205.097 1 temp/skin_03_90_UB.mzML293 1 Tryptophan DI-ESI qTof Commercial Alexandrov Theodore Prasad M+H 205.11 204.09 1.0 73-22-3 6305 """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-/m0/s1""" QIVBCDIJIAJPQS-VIFPVBQESA-N 1.0 Positive GNPS-EMBL-MCF 205.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479746 CCMSLIB00006679518 280 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922508 79325.2 43.6466 1.41356 5 0.000289917 205.097 1 temp/bld_plt2_08_09_1.mzML280 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00004719178 153 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922501 264811.0 22.1261 0.423672 3 0.000106812 252.109 1 temp/skin_10_30_FH.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00000221371 91 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922486 4088410.0 13.7073 2.64287 4 0.000396729 150.113 1 temp/skin_10_600_OF.mzML91 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00003138556 2369 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922472 80684.0 365.066 2.84557 7 0.000854492 300.29 1 temp/skin_11_360_UB.mzML2369 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00013654421 1567 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922461 602866.0 242.653 2.80205 7 0.000793457 283.169 1 temp/skin_08_240_FH.mzML1567 1 CCMSLIB00013654421 1284 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922446 1424780.0 202.915 3.44868 7 0.000976562 283.169 1 temp/skin_01_240_FH.mzML1284 1 CCMSLIB00013654421 1552 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922444 399824.0 242.524 1.40103 7 0.000396729 283.17 1 temp/skin_10_90_UB.mzML1552 1 CCMSLIB00004719177 152 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922436 156439.0 22.2819 0.0605246 2 1.52588e-05 252.109 1 temp/skin_09_0_FH.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003139989 771 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922426 111427.0 122.536 0.733883 8 0.000213623 291.086 1 temp/skin_08_1440_UB.mzML771 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139989 CCMSLIB00013654421 1315 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.92241 370842.0 203.044 4.74193 7 0.00134277 283.169 1 temp/skin_09_600_OF.mzML1315 1 CCMSLIB00005738623 2082 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922399 378076.0 319.436 0.327873 11 9.15527e-05 279.232 1 temp/skin_07_120_UB.mzML2082 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 147 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922392 307143.0 22.1465 0.121049 3 3.05176e-05 252.109 1 temp/skin_05_1440_UB.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1304 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922384 1122130.0 203.082 3.66422 7 0.0010376 283.169 1 temp/skin_02_600_OF.mzML1304 1 CCMSLIB00013654421 1571 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.92229 513414.0 242.294 1.93988 6 0.000549316 283.169 1 temp/skin_07_240_FH.mzML1571 1 CCMSLIB00005738623 2071 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922269 603920.0 320.724 0.546456 11 0.000152588 279.232 1 temp/skin_02_600_FH.mzML2071 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1563 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922263 1198070.0 243.054 2.37097 7 0.000671387 283.169 1 temp/skin_07_600_FH.mzML1563 1 CCMSLIB00013654421 1610 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922246 1376680.0 243.274 2.2632 7 0.000640869 283.169 1 temp/skin_11_30_FH.mzML1610 1 CCMSLIB00005435514 1513 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922242 377364.0 232.708 0.953023 19 0.000427246 448.306 1 temp/derm_000092412.mzML1513 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00005435779 1381 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92224 130620.0 214.716 4.06072 6 0.00119019 293.098 1 temp/bld_plt2_07_90_1.mzML1381 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010152594 2157 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922224 110073.0 340.277 2.29571 2 0.000640869 279.158 1 temp/bld_plt2_07_0_1.mzML2157 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1563 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922223 513153.0 242.064 1.83211 6 0.000518799 283.169 1 temp/skin_01_120_FH.mzML1563 1 CCMSLIB00005738623 2055 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922217 381655.0 319.274 0.437164 11 0.00012207 279.232 1 temp/skin_10_120_UB.mzML2055 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 153 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922208 258951.0 22.2438 0.423672 3 0.000106812 252.109 1 temp/skin_04_60_UB.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010102901 109 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922198 1330990.0 16.0745 0.0770315 4 1.52588e-05 198.085 1 temp/skin_05_30_UB.mzML109 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922193 201448.0 21.7331 1.27102 3 0.000320435 252.109 1 temp/skin_09_120_FH.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1574 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.92218 662591.0 242.796 2.15542 7 0.000610352 283.169 1 temp/skin_10_360_OF.mzML1574 1 CCMSLIB00000221213 925 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922169 72327.3 138.417 1.78228 5 0.000518799 291.086 1 temp/skin_11_480_UB.mzML925 1 ReSpect:PT104550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221213 CCMSLIB00006679518 281 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922163 89740.2 42.47 0.743979 5 0.000152588 205.097 1 temp/skin_11_600_OF.mzML281 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135625 879 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922158 125918.0 137.175 1.67745 6 0.000488281 291.086 1 temp/skin_02_240_OF.mzML879 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003136956 1830 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922151 226839.0 289.832 3.75428 2 0.00219727 585.271 1 temp/bld_plt1_10_1440_1.mzML1830 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003138424 2024 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922145 77507.5 315.902 29.0843 4 0.0088501 304.3 1 temp/skin_02_600_OF.mzML2024 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006675278 134 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922122 486246.0 19.8802 2.12016 2 0.000549316 259.093 1 temp/skin_11_30_OF.mzML134 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005435779 1174 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922119 148412.0 180.249 4.37309 7 0.00128174 293.098 1 temp/bld_plt2_05_0_1.mzML1174 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435780 131 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922119 2155570.0 19.1657 3.09942 10 0.000976562 315.08 1 temp/bld_plt1_trep_09_120_T1.mzML131 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005738623 2037 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922118 369175.0 318.719 0.437164 10 0.00012207 279.232 1 temp/skin_08_1440_OF.mzML2037 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1563 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922105 756009.0 242.813 2.47874 7 0.000701904 283.169 1 temp/skin_05_240_FH.mzML1563 1 CCMSLIB00004719177 152 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9221 311689.0 22.4308 0.121049 2 3.05176e-05 252.109 1 temp/skin_11_600_OF.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1580 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922099 87329.8 244.262 1.5088 7 0.000427246 283.17 1 temp/skin_07_480_OF.mzML1580 1 CCMSLIB00010149160 2281 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922098 407450.0 349.3 0.609876 11 0.000366211 600.468 1 temp/skin_03_120_OF.mzML2281 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005435513 1487 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922094 180944.0 232.872 1.57066 16 0.000732422 466.317 1 temp/bld_plt2_02_360_1.mzML1487 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00010125870 2652 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922094 24205.7 419.666 1.25602 6 0.000335693 267.268 1 temp/derm_000092385.mzML2652 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010113123 2477 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922093 149894.0 388.17 1.15281 5 0.000335693 291.195 1 temp/skin_07_30_OF.mzML2477 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00013654421 1295 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922084 650573.0 203.442 3.66422 7 0.0010376 283.169 1 temp/skin_04_0_OF.mzML1295 1 CCMSLIB00000205815 164 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922068 932158.0 24.2181 2.38869 3 0.000396729 166.086 1 temp/bld_plt2_11_240_1.mzML164 1 Massbank:CE000280 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205815 CCMSLIB00003135625 885 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922062 96122.0 140.47 1.15324 6 0.000335693 291.086 1 temp/skin_10_30_OF.mzML885 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010149160 2251 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92206 251392.0 348.916 0.406584 9 0.000244141 600.468 1 temp/skin_05_30_UB.mzML2251 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006679518 280 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922054 89116.4 43.8257 1.48796 5 0.000305176 205.097 1 temp/skin_07_1440_FH.mzML280 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1573 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922052 567358.0 243.144 2.80205 7 0.000793457 283.169 1 temp/skin_04_240_OF.mzML1573 1 CCMSLIB00005877199 1247 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922042 104611.0 191.451 2.26206 4 0.000946045 418.223 1 temp/bld_plt2_09_90_1.mzML1247 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00004719178 147 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922034 364565.0 21.7899 1.21049 3 0.000305176 252.109 1 temp/skin_04_600_FH.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010114338 2216 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922032 111264.0 346.14 1.49566 9 0.000396729 265.253 1 temp/skin_07_30_OF.mzML2216 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013654421 1328 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922031 2468680.0 201.952 2.80205 7 0.000793457 283.169 1 temp/skin_11_240_UB.mzML1328 1 CCMSLIB00013654421 1583 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922024 735551.0 242.248 2.90982 7 0.000823975 283.169 1 temp/skin_02_1440_UB.mzML1583 1 CCMSLIB00005738623 2073 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922021 382642.0 320.944 0.327873 10 9.15527e-05 279.232 1 temp/skin_05_30_UB.mzML2073 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006115153 545 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.922012 102976.0 83.5287 1.36293 7 0.000396729 291.086 1 temp/skin_11_1440_FH.mzML545 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00013654421 1582 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922011 1473730.0 242.584 1.5088 8 0.000427246 283.17 1 temp/skin_09_720_UB.mzML1582 1 CCMSLIB00013654421 1589 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.922002 401155.0 241.929 0.754399 7 0.000213623 283.17 1 temp/skin_11_120_FH.mzML1589 1 CCMSLIB00000221217 879 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921998 50477.0 137.112 2.41132 4 0.000701904 291.086 1 temp/skin_08_0_UB.mzML879 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013654421 1565 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921947 1021620.0 243.721 3.66422 6 0.0010376 283.169 1 temp/skin_02_360_UB.mzML1565 1 CCMSLIB00004719177 154 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921942 158418.0 22.8461 0.0605246 2 1.52588e-05 252.109 1 temp/skin_08_90_FH.mzML154 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00005738623 2091 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921928 635060.0 318.938 0.546456 9 0.000152588 279.232 1 temp/skin_11_720_FH.mzML2091 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719177 147 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921916 182599.0 21.8413 0.242098 2 6.10352e-05 252.109 1 temp/skin_02_720_OF.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003139945 1638 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9219 89301.8 253.622 1.8804 16 0.000701904 373.274 1 temp/bld_plt2_trep_10_120_T3.mzML1638 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00013654421 1319 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921886 1616260.0 202.734 3.66422 7 0.0010376 283.169 1 temp/skin_05_240_UB.mzML1319 1 CCMSLIB00003134813 1353 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921871 931777.0 208.583 6.52377 17 0.0032959 505.211 1 temp/skin_09_0_OF.mzML1353 1 Spectral Match to Chlorhexidine from NIST14 LC-ESI qTof Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.214 0.0 1.0 55561 C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) 3.0 Positive GNPS-NIST14-MATCHES 505.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H30Cl2N10 GHXZTYHSJHQHIJ-UHFFFAOYSA-N GHXZTYHSJHQHIJ Benzenoids Benzene and substituted derivatives Halobenzenes Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134813 CCMSLIB00013654421 1308 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921865 833247.0 202.982 2.37097 7 0.000671387 283.169 1 temp/skin_07_60_UB.mzML1308 1 CCMSLIB00003136870 2174 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921863 70816.5 343.325 1.5083 10 0.000427246 283.263 1 temp/bld_plt2_02_720_1.mzML2174 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013654421 1557 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921859 639508.0 242.814 1.83211 7 0.000518799 283.169 1 temp/skin_07_120_OF.mzML1557 1 CCMSLIB00003135796 910 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921852 79713.0 139.293 0.788184 3 0.000213623 271.032 1 temp/bld_plt2_08_0_1.mzML910 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010133244 108 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921834 822443.0 15.8816 0.0648982 9 1.52588e-05 235.119 1 temp/skin_03_0_UB.mzML108 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013654421 1599 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921819 829318.0 242.977 1.40103 7 0.000396729 283.17 1 temp/skin_11_0_OF.mzML1599 1 CCMSLIB00013654421 1581 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921806 547378.0 242.657 1.5088 7 0.000427246 283.17 1 temp/skin_07_120_UB.mzML1581 1 CCMSLIB00013654421 1572 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921805 714585.0 242.87 3.87976 7 0.00109863 283.169 1 temp/skin_01_90_FH.mzML1572 1 CCMSLIB00010152594 2171 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9218 133100.0 339.054 0.983877 2 0.000274658 279.159 1 temp/bld_plt2_09_720_1.mzML2171 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006356283 1663 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921785 66372.9 263.214 83.3442 2 0.0147552 177.055 1 temp/bld_plt2_10_720_1.mzML1663 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00000567923 2441 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921773 131936.0 392.307 2.27867 13 0.000640869 281.248 1 temp/bld_plt1_10_0_1.mzML2441 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006366909 923 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921769 140572.0 144.214 12.6855 5 0.00369263 291.086 1 temp/skin_02_60_FH.mzML923 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003138556 2370 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921765 82007.6 364.014 2.2358 6 0.000671387 300.29 1 temp/skin_05_1440_FH.mzML2370 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00006675278 144 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921745 853719.0 20.7415 2.00237 2 0.000518799 259.093 1 temp/skin_10_60_OF.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013654421 1554 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921744 720298.0 242.282 2.80205 7 0.000793457 283.169 1 temp/skin_08_120_UB.mzML1554 1 CCMSLIB00004719178 154 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921742 331547.0 22.3619 0.0605246 3 1.52588e-05 252.109 1 temp/skin_09_600_OF.mzML154 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2387 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921734 107446.0 372.538 1.63937 11 0.000457764 279.232 1 temp/bld_plt1_trep_10_120_T2.mzML2387 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719177 154 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921733 124017.0 23.1198 0.302623 2 7.62939e-05 252.109 1 temp/skin_02_360_FH.mzML154 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1287 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921728 1435610.0 202.681 2.69428 7 0.000762939 283.169 1 temp/skin_02_30_OF.mzML1287 1 CCMSLIB00000207571 1512 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921715 73129.0 237.889 1.58832 3 0.000305176 192.138 1 temp/bld_plt1_05_480_1.mzML1512 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00010133244 139 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921714 121898.0 20.8373 0.389389 7 9.15527e-05 235.119 1 temp/skin_01_60_OF.mzML139 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013654421 1603 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921712 480465.0 242.911 2.47874 7 0.000701904 283.169 1 temp/skin_11_600_OF.mzML1603 1 CCMSLIB00006679518 288 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921711 77595.5 44.1502 0.967173 5 0.000198364 205.097 1 temp/bld_plt1_09_60_1.mzML288 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006679518 283 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921681 63050.1 43.4074 2.38073 5 0.000488281 205.097 1 temp/bld_plt2_trep_07_120_T2.mzML283 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1316 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921661 1751740.0 202.743 2.80205 7 0.000793457 283.169 1 temp/skin_05_120_FH.mzML1316 1 CCMSLIB00013654421 1584 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921638 876111.0 242.945 2.80205 7 0.000793457 283.169 1 temp/skin_04_90_FH.mzML1584 1 CCMSLIB00013654421 1579 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921629 323113.0 242.38 1.72434 7 0.000488281 283.17 1 temp/skin_03_0_FH.mzML1579 1 CCMSLIB00005738623 2047 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921577 310741.0 318.535 0.546456 11 0.000152588 279.232 1 temp/skin_07_30_FH.mzML2047 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005436240 112 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921576 498585.0 16.2367 1.83889 4 0.000671387 365.106 1 temp/skin_01_600_OF.mzML112 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010145118 105 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921573 64233.0 16.4203 1.35357 4 0.000396729 293.098 1 temp/bld_plt1_blk_05.mzML105 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005738623 2354 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921552 101275.0 371.798 0.546456 9 0.000152588 279.232 1 temp/bld_plt2_03_60_1.mzML2354 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006675282 143 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921538 2420820.0 20.8142 0.824507 2 0.000213623 259.092 1 temp/skin_03_1440_UB.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00010150578 152 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921529 94009.9 22.6467 0.839399 3 0.000183105 218.139 1 temp/bld_plt1_08_30_1.mzML152 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003139536 1487 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921521 186140.0 232.822 1.30888 16 0.000610352 466.317 1 temp/bld_plt1_trep_09_120_T1.mzML1487 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00010150578 158 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92152 86753.7 23.6146 0.2798 3 6.10352e-05 218.139 1 temp/bld_plt1_05_240_1.mzML158 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654421 1568 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.92148 550055.0 242.243 0.86217 7 0.000244141 283.17 1 temp/skin_04_720_OF.mzML1568 1 CCMSLIB00005435779 1531 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92147 110659.0 241.016 2.70715 6 0.000793457 293.098 1 temp/bld_plt1_05_480_1.mzML1531 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006120269 235 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921463 67140.9 34.3295 0.488822 3 7.62939e-05 156.077 1 temp/skin_01_600_OF.mzML235 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120269 CCMSLIB00005738623 2052 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921413 389351.0 319.662 0.437164 9 0.00012207 279.232 1 temp/skin_04_1440_OF.mzML2052 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006678666 298 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921372 89753.0 46.2189 1.56236 4 0.000320435 205.097 1 temp/skin_07_90_UB.mzML298 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006675282 140 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921364 1271730.0 20.4706 2.00237 2 0.000518799 259.093 1 temp/skin_10_0_OF.mzML140 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00006366909 516 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921354 86080.3 78.4024 13.2097 5 0.00384521 291.086 1 temp/skin_05_240_OF.mzML516 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010152594 2136 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921351 246336.0 339.252 2.62367 2 0.000732422 279.158 1 temp/bld_plt1_05_60_1.mzML2136 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003136956 1841 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921351 229566.0 289.276 3.75428 3 0.00219727 585.271 1 temp/bld_plt2_11_60_1.mzML1841 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013654421 1301 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921337 2150770.0 202.311 2.80205 6 0.000793457 283.169 1 temp/skin_08_1440_FH.mzML1301 1 CCMSLIB00003139779 103 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921323 1051240.0 15.2192 0.308126 5 6.10352e-05 198.085 1 temp/skin_02_720_FH.mzML103 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00006681690 233 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921285 107399.0 34.4613 0.086647 5 1.52588e-05 176.103 1 temp/skin_09_600_OF.mzML233 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00003135625 702 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921267 109098.0 111.096 0.209681 6 6.10352e-05 291.086 1 temp/skin_07_30_UB.mzML702 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006675282 144 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921246 1334500.0 21.1149 0.942293 2 0.000244141 259.092 1 temp/skin_07_0_FH.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00010152594 2154 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921219 122331.0 340.061 1.74911 2 0.000488281 279.159 1 temp/bld_plt2_01_1440_1.mzML2154 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1555 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921219 1710110.0 242.923 2.69428 7 0.000762939 283.169 1 temp/skin_01_600_UB.mzML1555 1 CCMSLIB00003134813 1277 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9212 12743000.0 199.298 7.73187 17 0.00390625 505.21 1 temp/skin_09_60_OF.mzML1277 1 Spectral Match to Chlorhexidine from NIST14 LC-ESI qTof Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.214 0.0 1.0 55561 C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) 3.0 Positive GNPS-NIST14-MATCHES 505.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H30Cl2N10 GHXZTYHSJHQHIJ-UHFFFAOYSA-N GHXZTYHSJHQHIJ Benzenoids Benzene and substituted derivatives Halobenzenes Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134813 CCMSLIB00013654421 1307 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921179 1458900.0 202.701 2.90982 7 0.000823975 283.169 1 temp/skin_08_90_OF.mzML1307 1 CCMSLIB00006679469 625 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9211 54758.9 95.5555 1.6948 2 0.000305176 180.066 1 temp/bld_plt1_02_90_1.mzML625 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00013655151 222 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921092 83075.8 34.4473 2.07698 6 0.000488281 235.092 1 temp/bld_plt1_01_120_1.mzML222 1 CCMSLIB00013654421 1574 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921091 913321.0 242.543 3.44868 7 0.000976562 283.169 1 temp/skin_07_720_OF.mzML1574 1 CCMSLIB00005738623 2069 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921075 309908.0 319.863 0.546456 10 0.000152588 279.232 1 temp/skin_10_1440_OF.mzML2069 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1551 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921062 268026.0 242.153 1.5088 7 0.000427246 283.17 1 temp/skin_07_30_OF.mzML1551 1 CCMSLIB00013654421 1292 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921061 1142620.0 202.737 3.44868 7 0.000976562 283.169 1 temp/skin_01_90_UB.mzML1292 1 CCMSLIB00006679469 515 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921034 60615.1 79.1579 1.94902 2 0.000350952 180.066 1 temp/bld_plt1_02_60_1.mzML515 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00006675278 139 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.921023 1373490.0 20.3814 2.35573 2 0.000610352 259.093 1 temp/skin_02_90_OF.mzML139 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013654421 1560 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.921018 532973.0 242.881 3.12537 7 0.00088501 283.169 1 temp/skin_02_60_OF.mzML1560 1 CCMSLIB00010102901 111 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920998 1057140.0 16.3304 0.385158 5 7.62939e-05 198.085 1 temp/skin_05_60_UB.mzML111 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00013654421 1571 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920992 351394.0 242.576 1.40103 7 0.000396729 283.17 1 temp/skin_05_60_FH.mzML1571 1 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920986 257573.0 22.197 0.363147 3 9.15527e-05 252.109 1 temp/skin_08_0_FH.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010152594 2151 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920973 202113.0 339.655 0.874557 2 0.000244141 279.159 1 temp/bld_plt1_07_30_1.mzML2151 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006416634 125 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92097 175572.0 18.4972 23.2203 2 0.00622559 268.104 1 temp/skin_11_1440_OF.mzML125 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00010139352 1917 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920959 131775.0 284.723 1.39648 3 0.000579834 415.212 1 temp/bld_plt2_blk_05.mzML1917 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006416634 130 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92093 125390.0 19.1699 23.4479 2 0.00628662 268.104 1 temp/skin_09_240_UB.mzML130 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00013654421 1577 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.92093 471428.0 243.615 2.69428 7 0.000762939 283.169 1 temp/skin_09_120_FH.mzML1577 1 CCMSLIB00010152594 2303 ccms_peak/raw_data/diphen_calcurve_100ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920919 120782.0 341.133 0.327959 2 9.15527e-05 279.159 1 temp/diphen_calcurve_100ngmL_3.mzML2303 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010152594 2147 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920895 192890.0 340.454 1.31184 3 0.000366211 279.159 1 temp/bld_plt1_09_600_1.mzML2147 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003139605 200 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92089 47596.1 30.2461 0.337077 8 6.10352e-05 181.072 1 temp/bld_plt1_11_600_1.mzML200 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00006679971 894 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920889 96015.3 138.98 1.88713 6 0.000549316 291.087 1 temp/skin_02_600_UB.mzML894 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00006356283 1753 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920887 84625.7 262.203 83.1718 2 0.0147247 177.055 1 temp/bld_plt2_blk_04.mzML1753 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010150578 151 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920884 95717.8 22.6326 0.769449 4 0.000167847 218.139 1 temp/bld_plt2_trep_09_120_T3.mzML151 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003136000 365 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920851 40481.7 55.1979 0.0 5 0.0 176.103 1 temp/skin_09_90_OF_20200811221253.mzML365 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00013654421 1567 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920848 767868.0 243.058 3.34091 6 0.000946045 283.169 1 temp/skin_02_120_OF.mzML1567 1 CCMSLIB00010139352 1877 ccms_peak/raw_data/skin_blank_08.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920844 127604.0 281.683 0.293996 3 0.00012207 415.211 1 temp/skin_blank_08.mzML1877 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005738623 2080 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920835 459461.0 320.688 0.327873 10 9.15527e-05 279.232 1 temp/skin_05_0_OF.mzML2080 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006675278 137 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92083 862651.0 20.1209 2.35573 2 0.000610352 259.093 1 temp/skin_02_600_UB.mzML137 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003138424 2086 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920823 115694.0 323.328 28.282 3 0.00860596 304.3 1 temp/derm_000092449.mzML2086 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005463716 441 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920818 73675.5 68.3126 1.56236 6 0.000320435 205.097 1 temp/bld_plt1_07_1440_1.mzML441 1 Tryptophane-emf LC-ESI Orbitrap Crude emf M+H 205.097 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463716 CCMSLIB00013654421 1600 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.9208 528352.0 244.144 2.69428 7 0.000762939 283.169 1 temp/skin_11_600_UB.mzML1600 1 CCMSLIB00010139352 1889 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920797 175833.0 285.003 1.69048 3 0.000701904 415.212 1 temp/bld_plt1_trep_07_120_T1.mzML1889 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003134529 1167 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920792 82081.3 180.994 0.937087 5 0.000274658 293.098 1 temp/bld_plt2_07_480_1.mzML1167 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003134813 1329 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920791 6679910.0 203.434 7.49025 18 0.00378418 505.21 1 temp/skin_09_720_OF.mzML1329 1 Spectral Match to Chlorhexidine from NIST14 LC-ESI qTof Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.214 0.0 1.0 55561 C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) 3.0 Positive GNPS-NIST14-MATCHES 505.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H30Cl2N10 GHXZTYHSJHQHIJ-UHFFFAOYSA-N GHXZTYHSJHQHIJ Benzenoids Benzene and substituted derivatives Halobenzenes Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134813 CCMSLIB00006679469 527 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920783 61247.4 80.2391 1.18636 2 0.000213623 180.066 1 temp/bld_plt2_09_90_1.mzML527 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003137706 130 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920782 160755.0 19.3958 0.341482 3 9.15527e-05 268.104 1 temp/skin_05_1440_OF.mzML130 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.104 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137706 CCMSLIB00010150578 151 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920768 81078.8 22.7644 0.909349 4 0.000198364 218.139 1 temp/bld_plt2_09_720_1.mzML151 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00005435780 204 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920759 317346.0 31.3339 2.80885 9 0.00088501 315.08 1 temp/bld_plt2_08_360_1.mzML204 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135796 911 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92075 78764.6 139.061 1.01338 3 0.000274658 271.032 1 temp/bld_plt2_trep_09_120_T3.mzML911 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013654421 1568 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920746 864749.0 242.808 2.37097 7 0.000671387 283.169 1 temp/skin_10_60_OF.mzML1568 1 CCMSLIB00013654421 1550 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920735 304378.0 242.565 1.93988 7 0.000549316 283.169 1 temp/skin_09_60_UB.mzML1550 1 CCMSLIB00013654421 1306 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920728 1631090.0 202.937 3.34091 7 0.000946045 283.169 1 temp/skin_01_1440_OF.mzML1306 1 CCMSLIB00006366743 342 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920727 11510.9 52.6553 13.1049 2 0.0038147 291.086 1 temp/skin_04_240_UB.mzML342 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00010150578 156 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920709 81608.2 23.7229 1.399 3 0.000305176 218.139 1 temp/bld_plt2_08_1440_1.mzML156 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003135625 874 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920688 52906.0 138.688 0.943564 6 0.000274658 291.086 1 temp/skin_04_0_OF.mzML874 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00000221217 662 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920683 130053.0 105.173 2.93552 4 0.000854492 291.086 1 temp/skin_08_1440_OF.mzML662 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00004719177 149 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920674 153297.0 22.3879 1.02892 2 0.000259399 252.109 1 temp/skin_05_1440_OF.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1552 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920651 379916.0 242.385 1.61657 7 0.000457764 283.17 1 temp/skin_07_1440_UB.mzML1552 1 CCMSLIB00013654421 1562 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920643 779459.0 242.616 4.20308 8 0.00119019 283.169 1 temp/skin_02_1440_FH.mzML1562 1 CCMSLIB00005738623 2355 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920635 168907.0 372.567 0.765038 9 0.000213623 279.232 1 temp/bld_plt2_trep_09_120_T1.mzML2355 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435779 1086 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920618 88118.2 166.05 4.58133 6 0.00134277 293.098 1 temp/bld_plt2_08_1440_1.mzML1086 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010145118 1380 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920595 44303.3 213.064 0.104121 3 3.05176e-05 293.098 1 temp/bld_plt2_09_90_1.mzML1380 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003134732 2376 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920593 78268.4 364.333 2.03255 6 0.000610352 300.29 1 temp/skin_11_600_FH.mzML2376 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 1.0 544310 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) 3.0 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 CCMSLIB00003135625 565 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920589 130221.0 86.7615 0.209681 6 6.10352e-05 291.086 1 temp/skin_11_0_UB.mzML565 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00000207587 1946 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92058 99757.0 300.777 0.0666073 2 1.52588e-05 229.086 1 temp/skin_10_0_OF.mzML1946 1 Massbank:EA023003 Benzophenone-3|2-Hydroxy-4-methoxybenzophenone|(2-hydroxy-4-methoxy-phenyl)-phenyl-methanone ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 229.086 0.0 1.0 131-57-7 c1(C(c2ccccc2)=O)c(cc(OC)cc1)O 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207587 CCMSLIB00006681690 223 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920575 98671.4 33.1972 0.519882 5 9.15527e-05 176.103 1 temp/skin_09_30_OF.mzML223 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00010129864 2054 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920562 124705.0 319.017 1.0362 5 0.000427246 412.321 1 temp/skin_02_360_OF.mzML2054 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003136099 163 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920556 75712.9 24.6803 1.38655 7 0.000289917 209.092 1 temp/bld_plt2_07_0_1.mzML163 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00004719178 155 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920549 288433.0 22.6641 0.302623 3 7.62939e-05 252.109 1 temp/skin_05_360_FH.mzML155 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010152594 2137 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920522 171982.0 339.259 5.0287 2 0.00140381 279.158 1 temp/bld_plt1_01_600_1.mzML2137 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003138424 2047 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92052 75622.6 313.99 29.3852 3 0.00894165 304.3 1 temp/skin_07_240_UB.mzML2047 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010133244 138 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920517 124911.0 20.5706 0.259593 8 6.10352e-05 235.119 1 temp/skin_02_60_FH.mzML138 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013654421 1307 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920505 625289.0 202.92 3.01759 6 0.000854492 283.169 1 temp/skin_04_0_FH.mzML1307 1 CCMSLIB00003136528 2466 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920489 88412.2 389.465 2.38041 10 0.000640869 269.227 1 temp/bld_plt1_01_720_1.mzML2466 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00003135796 917 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920489 104537.0 137.616 0.450391 5 0.00012207 271.032 1 temp/derm_000092416.mzML917 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013654421 1300 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.92045 809937.0 203.032 3.66422 6 0.0010376 283.169 1 temp/skin_08_0_FH.mzML1300 1 CCMSLIB00005435779 1174 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920424 152834.0 181.194 4.89369 6 0.00143433 293.098 1 temp/bld_plt2_09_30_1.mzML1174 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010149160 2249 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920412 423005.0 348.215 0.203292 10 0.00012207 600.468 1 temp/skin_10_60_FH.mzML2249 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005738623 2332 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920409 336464.0 373.361 0.765038 10 0.000213623 279.232 1 temp/bld_plt2_03_30_1.mzML2332 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003139779 103 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920402 1809290.0 15.2286 0.0 5 0.0 198.085 1 temp/skin_04_0_UB.mzML103 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00006675282 144 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920395 507090.0 20.9056 2.70909 2 0.000701904 259.093 1 temp/skin_08_120_OF.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00006679139 283 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920385 43116.7 42.9058 0.433235 6 7.62939e-05 176.103 1 temp/skin_05_240_OF.mzML283 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920381 207076.0 22.1204 0.907869 3 0.000228882 252.109 1 temp/skin_01_480_FH.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2054 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920333 136283.0 318.617 0.655747 9 0.000183105 279.232 1 temp/skin_08_0_FH.mzML2054 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136870 2246 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920333 145016.0 342.54 0.215472 11 6.10352e-05 283.263 1 temp/skin_11_480_OF.mzML2246 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 2236 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92032 202458.0 344.64 0.107736 11 3.05176e-05 283.263 1 temp/skin_04_1440_UB.mzML2236 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00004719178 145 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920293 286501.0 21.3002 1.27102 3 0.000320435 252.109 1 temp/skin_09_720_FH.mzML145 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010150578 153 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92029 114421.0 22.5144 0.0 3 0.0 218.139 1 temp/bld_plt2_02_1440_1.mzML153 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654421 1566 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920283 1061960.0 242.952 1.29325 7 0.000366211 283.17 1 temp/skin_02_90_OF.mzML1566 1 CCMSLIB00000579756 1516 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920272 93719.1 236.767 1.82656 4 0.000350952 192.138 1 temp/bld_plt1_11_480_1.mzML1516 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00005738623 2332 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920251 298258.0 373.629 1.09291 10 0.000305176 279.232 1 temp/bld_plt1_trep_10_120_T1.mzML2332 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435780 197 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920226 103132.0 30.7555 2.61514 10 0.000823975 315.08 1 temp/bld_plt1_01_60_1.mzML197 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00000577929 281 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920224 74607.5 43.0585 13.2426 4 0.00271606 205.097 1 temp/skin_02_60_UB.mzML281 1 D-TRYPTOPHAN LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 205.1 204.09 0.0 153-94-6 9060 c1cccc2c1c(c[nH]2)C[C@@H](N)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 1.0 Positive GNPS-EMBL-MCF 205.1 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:CCMSLIB00000577929 CCMSLIB00010145118 90 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920216 158568.0 13.4569 0.728845 6 0.000213623 293.098 1 temp/bld_plt2_07_480_1.mzML90 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654421 1308 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920215 425949.0 203.611 3.87976 7 0.00109863 283.169 1 temp/skin_02_90_UB.mzML1308 1 CCMSLIB00010139346 1848 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920191 640180.0 281.888 1.24948 5 0.000518799 415.211 1 temp/skin_03_60_OF.mzML1848 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013654421 1564 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920174 695558.0 243.098 4.20308 7 0.00119019 283.169 1 temp/skin_09_1440_FH.mzML1564 1 CCMSLIB00010152594 2169 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92017 120497.0 339.745 0.765238 3 0.000213623 279.159 1 temp/bld_plt2_trep_10_120_T3.mzML2169 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003137325 1759 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.92014 29455.4 276.303 22.9774 6 0.00471497 205.195 1 temp/bld_plt1_trep_09_120_T3.mzML1759 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.2 222.198 1.0 515695 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 3.0 Positive GNPS-NIST14-MATCHES 205.2 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:CCMSLIB00003137325 CCMSLIB00013654421 1613 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920136 837422.0 243.783 2.04765 6 0.000579834 283.169 1 temp/skin_11_240_FH.mzML1613 1 CCMSLIB00006366909 878 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920133 98552.1 137.132 11.742 5 0.00341797 291.087 1 temp/skin_02_60_UB.mzML878 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013654421 1591 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920126 1017900.0 242.954 1.61657 7 0.000457764 283.17 1 temp/skin_11_60_UB.mzML1591 1 CCMSLIB00006679518 293 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920118 76679.2 45.2112 1.71115 5 0.000350952 205.097 1 temp/skin_07_60_OF.mzML293 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1574 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920108 1076590.0 243.128 2.80205 7 0.000793457 283.169 1 temp/skin_04_240_FH.mzML1574 1 CCMSLIB00010125870 2602 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920097 113284.0 418.156 1.82693 6 0.000488281 267.268 1 temp/bld_plt1_01_120_1.mzML2602 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00013654421 1315 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920075 989248.0 202.738 2.47874 7 0.000701904 283.169 1 temp/skin_09_60_FH.mzML1315 1 CCMSLIB00004719178 152 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920074 156971.0 22.198 0.363147 3 9.15527e-05 252.109 1 temp/skin_09_60_OF.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1550 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920072 473911.0 243.561 2.58651 7 0.000732422 283.169 1 temp/skin_10_0_FH.mzML1550 1 CCMSLIB00013654421 1569 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.920014 588398.0 242.46 2.37097 7 0.000671387 283.169 1 temp/skin_10_240_FH.mzML1569 1 CCMSLIB00010139346 1849 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.920004 2867220.0 282.86 0.0 5 0.0 415.211 1 temp/skin_04_600_FH.mzML1849 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005738623 2065 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919979 464271.0 319.708 0.218582 9 6.10352e-05 279.232 1 temp/skin_09_240_UB.mzML2065 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679518 278 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91995 66821.2 42.7593 1.11597 5 0.000228882 205.097 1 temp/skin_08_480_FH.mzML278 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00004719178 142 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919949 153940.0 21.1723 0.605246 4 0.000152588 252.109 1 temp/skin_01_0_OF.mzML142 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013655151 115 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.91994 208058.0 17.3415 1.1683 8 0.000274658 235.092 1 temp/bld_plt2_03_60_1.mzML115 1 CCMSLIB00003135796 915 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919904 83303.0 140.059 0.788184 4 0.000213623 271.032 1 temp/bld_plt2_10_720_1.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000221371 91 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919903 5619550.0 13.7375 1.93132 4 0.000289917 150.113 1 temp/skin_10_600_UB.mzML91 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006120271 216 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919876 49444.7 32.5836 0.195529 4 3.05176e-05 156.077 1 temp/bld_plt2_03_120_1.mzML216 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120271 CCMSLIB00006675282 132 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919855 232112.0 19.5089 1.17787 2 0.000305176 259.092 1 temp/skin_05_120_UB.mzML132 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00013654421 1564 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919833 308097.0 241.776 0.754399 7 0.000213623 283.17 1 temp/skin_08_480_UB.mzML1564 1 CCMSLIB00003136025 2056 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919829 75253.8 319.062 4.31236 3 0.00131226 304.3 1 temp/skin_02_0_FH.mzML2056 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013654421 1298 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919823 564562.0 202.866 3.55645 6 0.00100708 283.169 1 temp/skin_09_30_UB.mzML1298 1 CCMSLIB00003140041 132 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919779 48061.9 19.4771 4.13019 7 0.00134277 325.113 1 temp/skin_07_90_FH.mzML132 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00000221371 101 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919778 920262.0 14.9093 3.45606 4 0.000518799 150.112 1 temp/skin_07_0_FH.mzML101 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00000205815 268 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919771 283864.0 40.8638 1.83746 3 0.000305176 166.086 1 temp/bld_plt1_11_120_1.mzML268 1 Massbank:CE000280 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205815 CCMSLIB00003134529 682 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919763 139940.0 104.646 0.728845 6 0.000213623 293.098 1 temp/bld_plt2_trep_10_120_T1.mzML682 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00010152594 2277 ccms_peak/raw_data/diphen_calcurve_10ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919734 122870.0 341.141 0.10932 2 3.05176e-05 279.159 1 temp/diphen_calcurve_10ngmL_2.mzML2277 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003134529 1568 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919716 88384.8 245.062 0.312362 5 9.15527e-05 293.098 1 temp/bld_plt2_07_90_1.mzML1568 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919711 419744.0 21.9522 0.363147 3 9.15527e-05 252.109 1 temp/skin_05_360_UB.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006679469 504 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919701 62420.9 78.3026 1.94902 2 0.000350952 180.066 1 temp/bld_plt1_10_360_1.mzML504 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003135796 918 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919699 78433.2 137.002 0.450391 4 0.00012207 271.032 1 temp/derm_000092424.mzML918 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 922 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919698 46494.8 136.726 0.675586 3 0.000183105 271.032 1 temp/derm_000092454.mzML922 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005736064 2454 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91969 333631.0 392.387 2.49569 12 0.000701904 281.248 1 temp/bld_plt1_02_480_1.mzML2454 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00000221371 223 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919687 68405.3 33.4753 2.33792 4 0.000350952 150.113 1 temp/skin_10_0_FH.mzML223 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00013654421 1319 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.91967 1314220.0 203.121 2.90982 6 0.000823975 283.169 1 temp/skin_04_360_FH.mzML1319 1 CCMSLIB00003135498 1741 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919657 88975.8 274.784 0.416483 5 0.00012207 293.098 1 temp/bld_plt1_10_120_1.mzML1741 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00006366909 538 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919654 98250.9 86.3337 13.3146 5 0.00387573 291.086 1 temp/skin_08_0_OF.mzML538 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005759204 896 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919619 95885.0 140.366 1.99196 5 0.000579834 291.086 1 temp/skin_10_1440_FH.mzML896 1 Massbank:PT104550 Cianidanol|trans-3,3',4',5,7-Pentahydroxyflavane|2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol|(+)-Catechin hydrate|Cyanidanol|(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|Cate ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005759204 CCMSLIB00010113123 2465 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919616 137285.0 384.992 1.88642 5 0.000549316 291.196 1 temp/skin_10_720_FH.mzML2465 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00010139352 1803 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919614 212566.0 285.177 1.10248 2 0.000457764 415.212 1 temp/bld_plt1_10_1440_1.mzML1803 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005435780 204 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91961 138468.0 31.1029 2.80885 9 0.00088501 315.08 1 temp/bld_plt1_08_600_1.mzML204 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013654421 1317 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919608 1885480.0 202.213 2.58651 6 0.000732422 283.169 1 temp/skin_04_0_UB.mzML1317 1 CCMSLIB00005738623 2061 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919593 292779.0 318.935 0.109291 9 3.05176e-05 279.232 1 temp/skin_09_60_FH.mzML2061 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719177 149 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91959 286314.0 22.0768 1.02892 2 0.000259399 252.109 1 temp/skin_04_1440_OF.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1575 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919583 1107580.0 242.767 2.2632 7 0.000640869 283.169 1 temp/skin_02_720_FH.mzML1575 1 CCMSLIB00013654421 1580 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919582 340585.0 242.573 1.61657 8 0.000457764 283.17 1 temp/skin_04_360_UB.mzML1580 1 CCMSLIB00000567923 2478 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919575 166653.0 393.051 3.03823 12 0.000854492 281.248 1 temp/bld_plt2_07_0_1.mzML2478 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00004719177 145 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919565 171261.0 21.2636 1.14997 2 0.000289917 252.109 1 temp/skin_02_90_OF.mzML145 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010139352 1867 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91956 710037.0 284.9 0.881987 3 0.000366211 415.211 1 temp/skin_01_60_FH.mzML1867 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013654421 1569 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919548 770537.0 242.476 3.12537 6 0.00088501 283.169 1 temp/skin_08_0_UB.mzML1569 1 CCMSLIB00010145118 1185 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919546 159370.0 181.649 1.56181 5 0.000457764 293.098 1 temp/bld_plt2_02_120_1.mzML1185 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010150578 153 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919543 86889.1 22.3636 2.5182 4 0.000549316 218.139 1 temp/bld_plt2_03_240_1.mzML153 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010152594 2296 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919541 159364.0 340.295 0.218639 2 6.10352e-05 279.159 1 temp/diphen_calcurve_500ngmL_2_1.mzML2296 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135625 529 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919533 106712.0 84.5464 0.838723 6 0.000244141 291.086 1 temp/skin_01_1440_FH.mzML529 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006679469 640 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919509 64690.2 97.9803 1.10162 2 0.000198364 180.066 1 temp/bld_plt2_04_360_1.mzML640 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919498 333728.0 21.7353 0.242098 3 6.10352e-05 252.109 1 temp/skin_05_90_FH.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003136000 316 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919495 37609.2 48.0783 0.0 5 0.0 176.103 1 temp/skin_04_60_UB.mzML316 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00010125870 2612 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919487 67925.5 416.72 1.3702 6 0.000366211 267.268 1 temp/bld_plt1_01_600_1.mzML2612 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00005435779 1253 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91947 80383.5 196.865 5.10193 6 0.00149536 293.098 1 temp/bld_plt2_07_240_1.mzML1253 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1291 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919466 738910.0 203.228 2.58651 6 0.000732422 283.169 1 temp/skin_07_60_OF.mzML1291 1 CCMSLIB00003135796 914 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919449 113987.0 139.477 0.450391 3 0.00012207 271.032 1 temp/bld_plt2_10_90_1.mzML914 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003138424 2013 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919417 160701.0 313.052 28.6832 3 0.00872803 304.3 1 temp/skin_09_1440_FH.mzML2013 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006679518 271 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919411 70276.1 41.2076 1.41356 5 0.000289917 205.097 1 temp/skin_05_30_OF.mzML271 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1323 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919401 1445540.0 202.84 2.47874 7 0.000701904 283.169 1 temp/skin_02_1440_UB.mzML1323 1 CCMSLIB00010152594 2285 ccms_peak/raw_data/derm_blk_01_20200812121519.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919397 65909.9 337.717 0.655918 2 0.000183105 279.159 1 temp/derm_blk_01_20200812121519.mzML2285 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005435779 885 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919382 118173.0 135.297 4.68545 7 0.00137329 293.098 1 temp/bld_plt2_10_90_1.mzML885 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006366826 886 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919365 100242.0 138.18 12.2662 6 0.00357056 291.086 1 temp/skin_01_120_FH.mzML886 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00005726321 1372 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919345 930324.0 210.527 0.54799 3 9.15527e-05 167.07 1 temp/skin_04_60_FH.mzML1372 1 Massbank:UF423301 Ethylparaben|4-Hydroxybenzoate-ethyl ESI Hybrid FT Isolated Massbank Massbank M+H 167.07 0.0 1.0 121-58-4 CCOC(=O)C1=CC=C(O)C=C1 1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 Positive MASSBANK 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726321 CCMSLIB00005435779 907 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919341 127039.0 137.042 4.06072 7 0.00119019 293.098 1 temp/bld_plt2_05_90_1.mzML907 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1553 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919338 674175.0 242.469 1.61657 7 0.000457764 283.17 1 temp/skin_07_1440_FH.mzML1553 1 CCMSLIB00010114338 2216 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919333 44189.3 345.952 2.18597 8 0.000579834 265.252 1 temp/skin_08_0_OF.mzML2216 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00004719178 143 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919325 209393.0 21.311 0.544721 3 0.000137329 252.109 1 temp/skin_02_60_OF.mzML143 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00004719178 143 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919295 174553.0 20.9696 0.544721 3 0.000137329 252.109 1 temp/skin_08_240_UB.mzML143 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003134529 913 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91925 100771.0 139.282 0.937087 5 0.000274658 293.098 1 temp/bld_plt2_trep_09_120_T1.mzML913 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00004719178 156 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919241 268598.0 22.6131 0.907869 3 0.000228882 252.109 1 temp/skin_09_360_OF.mzML156 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006675278 141 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919234 762322.0 20.7771 1.29565 2 0.000335693 259.092 1 temp/skin_10_600_OF.mzML141 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010152594 2286 ccms_peak/raw_data/diphen_calcurve_250ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919214 99987.9 339.821 0.0 2 0.0 279.159 1 temp/diphen_calcurve_250ngmL_1.mzML2286 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000221217 925 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919198 71341.5 140.072 2.30648 4 0.000671387 291.086 1 temp/skin_11_0_OF.mzML925 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013654421 1561 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919187 822038.0 242.882 2.58651 6 0.000732422 283.169 1 temp/skin_02_120_FH.mzML1561 1 CCMSLIB00005883630 140 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919173 283767.0 21.1123 1.98593 5 0.000335693 169.036 1 temp/bld_plt1_09_360_1.mzML140 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00006675278 141 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919172 639992.0 20.8446 2.82688 2 0.000732422 259.093 1 temp/skin_04_1440_OF.mzML141 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919164 836012.0 20.8601 2.12016 2 0.000549316 259.093 1 temp/skin_04_720_UB.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013654421 1310 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919152 985608.0 202.807 3.77199 6 0.00106812 283.169 1 temp/skin_09_30_OF.mzML1310 1 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919132 1042320.0 21.1525 1.29565 2 0.000335693 259.092 1 temp/skin_05_240_UB.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013655151 215 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919119 83008.4 33.1842 2.07698 7 0.000488281 235.092 1 temp/bld_plt1_09_120_1.mzML215 1 CCMSLIB00004719177 144 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919113 143444.0 21.3541 1.63416 2 0.000411987 252.109 1 temp/skin_10_240_UB.mzML144 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00006680117 1500 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919102 191671.0 232.152 1.11255 15 0.000518799 466.317 1 temp/bld_plt2_03_240_1.mzML1500 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037407 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680117 CCMSLIB00013654421 1592 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.919086 632268.0 242.49 2.69428 7 0.000762939 283.169 1 temp/skin_11_90_OF.mzML1592 1 CCMSLIB00010150578 152 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919044 89524.5 22.3113 0.5596 4 0.00012207 218.139 1 temp/bld_plt2_trep_07_120_T2.mzML152 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00000567923 2111 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919023 150415.0 327.571 2.38718 11 0.000671387 281.248 1 temp/skin_08_240_FH.mzML2111 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003136870 2619 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.919015 60026.5 414.706 0.646415 11 0.000183105 283.263 1 temp/bld_plt1_02_90_1.mzML2619 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00004694538 442 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918999 76595.4 67.3242 64.131 6 0.0131531 205.084 1 temp/skin_05_0_FH.mzML442 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003134813 1259 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918996 23518300.0 193.293 7.42985 17 0.00375366 505.21 1 temp/skin_09_0_OF.mzML1259 1 Spectral Match to Chlorhexidine from NIST14 LC-ESI qTof Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.214 0.0 1.0 55561 C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) 3.0 Positive GNPS-NIST14-MATCHES 505.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H30Cl2N10 GHXZTYHSJHQHIJ-UHFFFAOYSA-N GHXZTYHSJHQHIJ Benzenoids Benzene and substituted derivatives Halobenzenes Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134813 CCMSLIB00004719177 144 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918989 251540.0 21.6474 0.786819 2 0.000198364 252.109 1 temp/skin_10_1440_OF.mzML144 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00006675278 133 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918987 285970.0 19.5425 2.00237 2 0.000518799 259.093 1 temp/skin_03_720_OF.mzML133 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003138424 2030 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918974 59456.8 312.567 29.1846 3 0.00888062 304.3 1 temp/skin_09_90_FH.mzML2030 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006681219 96 ccms_peak/raw_data/skin_blank_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918971 37976.6 14.233 0.348535 5 6.10352e-05 175.119 1 temp/skin_blank_05.mzML96 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013654421 1309 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918958 796327.0 203.224 3.23314 7 0.000915527 283.169 1 temp/skin_10_600_OF.mzML1309 1 CCMSLIB00003137464 2432 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918948 38786.5 386.931 1.81365 8 0.000488281 269.227 1 temp/bld_plt1_01_60_1.mzML2432 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00005738623 2089 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918945 609084.0 321.018 0.327873 10 9.15527e-05 279.232 1 temp/skin_04_720_FH.mzML2089 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145054 190 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918936 72775.8 28.8853 0.538253 5 9.15527e-05 170.092 1 temp/bld_plt2_04_1440_1.mzML190 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00003134813 1335 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918926 6190280.0 203.536 6.34255 17 0.00320435 505.211 1 temp/skin_09_90_OF_20200811221253.mzML1335 1 Spectral Match to Chlorhexidine from NIST14 LC-ESI qTof Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.214 0.0 1.0 55561 C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) 3.0 Positive GNPS-NIST14-MATCHES 505.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H30Cl2N10 GHXZTYHSJHQHIJ-UHFFFAOYSA-N GHXZTYHSJHQHIJ Benzenoids Benzene and substituted derivatives Halobenzenes Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134813 CCMSLIB00000221371 92 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918908 5268680.0 13.6793 2.23627 4 0.000335693 150.113 1 temp/skin_10_0_OF.mzML92 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00004719177 152 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918906 199238.0 22.3925 0.544721 2 0.000137329 252.109 1 temp/skin_07_720_OF.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00005738623 2338 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918886 295601.0 373.392 1.09291 10 0.000305176 279.232 1 temp/bld_plt2_09_480_1.mzML2338 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006675278 136 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918884 544068.0 19.8339 2.12016 2 0.000549316 259.093 1 temp/skin_07_240_UB.mzML136 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006679518 283 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91888 69089.9 44.0189 2.00874 5 0.000411987 205.097 1 temp/bld_plt2_10_30_1.mzML283 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1599 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918868 860537.0 242.758 3.77199 7 0.00106812 283.169 1 temp/skin_11_120_UB.mzML1599 1 CCMSLIB00006678966 107 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918867 176348.0 15.9943 0.591174 5 0.000152588 258.11 1 temp/derm_000092420.mzML107 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00005738623 2098 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918853 396518.0 319.647 0.0 8 0.0 279.232 1 temp/skin_11_240_UB.mzML2098 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139346 1851 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918851 3206820.0 281.456 2.35197 5 0.000976562 415.21 1 temp/skin_03_360_OF.mzML1851 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 127 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918846 151292.0 18.4678 3.22775 5 0.000946045 293.098 1 temp/skin_07_360_FH.mzML127 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1579 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918832 407505.0 242.588 2.15542 6 0.000610352 283.169 1 temp/skin_09_480_FH.mzML1579 1 CCMSLIB00006366909 652 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91883 120767.0 102.806 13.5242 5 0.00393677 291.086 1 temp/skin_09_240_OF.mzML652 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006675278 132 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918822 236439.0 19.5413 2.12016 2 0.000549316 259.093 1 temp/skin_09_600_UB.mzML132 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013655151 118 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918812 265804.0 17.6569 2.92075 10 0.000686646 235.093 1 temp/bld_plt2_07_240_1.mzML118 1 CCMSLIB00003134529 745 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918807 58682.1 110.826 1.14533 5 0.000335693 293.098 1 temp/bld_plt1_blk_02.mzML745 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00013654421 1304 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918805 385119.0 203.307 2.37097 6 0.000671387 283.169 1 temp/skin_09_360_UB.mzML1304 1 CCMSLIB00006679469 539 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918766 66831.4 82.0336 1.18636 2 0.000213623 180.066 1 temp/bld_plt2_05_90_1.mzML539 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00013654421 1575 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918742 350012.0 242.966 2.37097 7 0.000671387 283.169 1 temp/skin_05_30_UB.mzML1575 1 CCMSLIB00004719178 159 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918713 261016.0 23.2089 0.423672 3 0.000106812 252.109 1 temp/skin_09_1440_OF.mzML159 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010150578 149 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918709 78132.3 22.3371 0.699499 3 0.000152588 218.139 1 temp/bld_plt1_11_480_1.mzML149 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010126570 159 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918706 76217.8 23.4112 1.31358 7 0.000274658 209.092 1 temp/bld_plt2_05_360_1.mzML159 1 L-kynurenine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 209.092 0.0 1.0 Nc1ccccc1C(=O)C[C@H](N)C(=O)O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 3.0 Positive BERKELEY-LAB 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010126570 CCMSLIB00006675278 134 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918696 419666.0 19.5069 1.64901 2 0.000427246 259.092 1 temp/skin_09_720_OF.mzML134 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005883630 143 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918693 170069.0 21.1408 1.89566 5 0.000320435 169.036 1 temp/bld_plt2_11_60_1.mzML143 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00006675278 138 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918692 888204.0 20.1638 2.00237 2 0.000518799 259.093 1 temp/skin_04_600_UB.mzML138 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003136870 2248 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918689 134644.0 345.542 0.215472 11 6.10352e-05 283.263 1 temp/skin_05_30_OF.mzML2248 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000221217 560 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918684 73160.2 86.8831 2.20164 4 0.000640869 291.086 1 temp/skin_09_60_FH.mzML560 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010139346 1875 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918678 2270010.0 283.433 0.220497 5 9.15527e-05 415.211 1 temp/skin_11_240_FH.mzML1875 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005738623 2040 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918675 293343.0 318.729 0.218582 9 6.10352e-05 279.232 1 temp/skin_01_1440_FH.mzML2040 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2351 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918668 180816.0 373.008 0.546456 13 0.000152588 279.232 1 temp/bld_plt2_07_480_1.mzML2351 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006674198 122 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918647 73868.3 17.9052 1.47801 2 0.000335693 227.125 1 temp/bld_plt1_trep_09_120_T1.mzML122 1 Creatinine ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 227.125 113.059 1.0 60-27-5 588.0 CN1CC(=O)NC1=N InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 227.125 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H7N3O DDRJAANPRJIHGJ-UHFFFAOYSA-N DDRJAANPRJIHGJ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006674198 CCMSLIB00013654421 1307 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918637 1144700.0 202.418 2.69428 7 0.000762939 283.169 1 temp/skin_09_480_OF.mzML1307 1 CCMSLIB00010114338 2247 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91863 29717.6 345.611 0.690305 8 0.000183105 265.253 1 temp/skin_11_60_FH.mzML2247 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005435780 107 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918614 215131.0 16.3418 3.38999 11 0.00106812 315.08 1 temp/bld_plt2_blk_01.mzML107 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006679518 281 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918614 63539.1 42.5085 1.56236 5 0.000320435 205.097 1 temp/skin_11_480_FH.mzML281 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005726302 1509 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918599 63806.9 236.388 1.42948 3 0.000274658 192.138 1 temp/bld_plt1_01_360_1.mzML1509 1 Massbank:UF417604 DEET|Diethyltoluamide|N,N-Diethyl-3-methylbenzamide ESI Hybrid FT Isolated Massbank Massbank M+H 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC=CC(C)=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726302 CCMSLIB00013654421 1308 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918593 1082600.0 203.384 3.34091 7 0.000946045 283.169 1 temp/skin_02_600_FH.mzML1308 1 CCMSLIB00006675282 144 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918589 832773.0 21.2288 0.471147 2 0.00012207 259.092 1 temp/skin_02_90_UB.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00013654421 1557 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918585 409484.0 242.419 0.969941 6 0.000274658 283.17 1 temp/skin_08_60_FH.mzML1557 1 CCMSLIB00010149160 2056 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918584 331253.0 317.917 0.0 8 0.0 600.468 1 temp/skin_02_720_OF.mzML2056 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135844 128 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918538 217332.0 18.8589 4.32546 2 0.00115967 268.104 1 temp/skin_11_240_OF.mzML128 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.103 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135844 CCMSLIB00006678666 290 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918534 57940.4 44.3248 0.743979 4 0.000152588 205.097 1 temp/skin_02_90_UB.mzML290 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00005435779 997 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918531 145525.0 153.663 4.78957 7 0.00140381 293.098 1 temp/bld_plt2_08_0_1.mzML997 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1289 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918523 1281920.0 202.665 3.23314 6 0.000915527 283.169 1 temp/skin_01_0_UB.mzML1289 1 CCMSLIB00010122949 191 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918522 95053.0 28.6648 1.25837 7 0.000259399 206.139 1 temp/skin_05_1440_FH.mzML191 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00010139346 1816 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9185 238779.0 281.756 1.98447 5 0.000823975 415.21 1 temp/skin_02_0_OF.mzML1816 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003136870 2675 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9185 81761.1 413.953 0.538679 11 0.000152588 283.263 1 temp/skin_04_240_UB.mzML2675 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006679971 625 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918498 131803.0 98.9434 1.0484 6 0.000305176 291.086 1 temp/skin_10_1440_OF.mzML625 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1207 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918486 120498.0 184.62 4.68545 6 0.00137329 293.098 1 temp/bld_plt2_01_30_1.mzML1207 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004719178 155 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918477 196748.0 22.9288 0.0 3 0.0 252.109 1 temp/skin_05_60_UB.mzML155 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1584 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.91847 836261.0 242.526 1.83211 6 0.000518799 283.169 1 temp/skin_05_360_OF.mzML1584 1 CCMSLIB00005736064 2473 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918464 74684.2 393.749 2.17016 11 0.000610352 281.248 1 temp/bld_plt1_05_1440_1.mzML2473 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00010119904 529 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918447 60721.9 81.0727 1.61006 3 0.000289917 180.066 1 temp/bld_plt1_05_1440_1.mzML529 1 Hippuric acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 180.066 0.0 1.0 O=C(O)CN=C(O)c1ccccc1 """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 Positive BERKELEY-LAB 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119904 CCMSLIB00005435779 1259 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918434 125754.0 196.42 4.99781 6 0.00146484 293.098 1 temp/bld_plt2_03_720_1.mzML1259 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136765 2195 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918422 70796.4 343.348 1.72377 11 0.000488281 283.263 1 temp/bld_plt2_09_240_1.mzML2195 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013654421 1303 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918402 632661.0 203.246 3.44868 6 0.000976562 283.169 1 temp/skin_02_360_UB.mzML1303 1 CCMSLIB00010102901 104 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918402 1402120.0 15.3992 0.462189 4 9.15527e-05 198.085 1 temp/skin_04_30_UB.mzML104 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00006120285 242 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918398 35703.2 37.3421 0.293293 2 4.57764e-05 156.077 1 temp/bld_plt1_04_60_1.mzML242 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00010145054 99 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918393 177394.0 14.6033 1.07651 5 0.000183105 170.093 1 temp/bld_plt2_04_720_1.mzML99 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00013654421 1573 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918377 400129.0 243.866 2.69428 6 0.000762939 283.169 1 temp/skin_02_60_FH.mzML1573 1 CCMSLIB00000223091 886 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918373 69032.6 138.34 2.83068 4 0.000823975 291.086 1 temp/skin_05_60_OF.mzML886 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00004719177 149 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918364 383648.0 21.8242 1.33154 2 0.000335693 252.109 1 temp/skin_10_90_FH.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003138424 2049 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918357 117552.0 313.724 31.0901 3 0.00946045 304.3 1 temp/skin_05_360_OF.mzML2049 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010113123 2496 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918333 100423.0 387.444 1.36242 5 0.000396729 291.195 1 temp/skin_10_600_OF.mzML2496 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00005435780 209 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918314 101327.0 31.6906 2.90571 9 0.000915527 315.08 1 temp/bld_plt1_07_1440_1.mzML209 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013654421 1596 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918272 1222720.0 242.817 2.47874 7 0.000701904 283.169 1 temp/skin_07_360_UB.mzML1596 1 CCMSLIB00004719178 147 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918267 282989.0 22.1522 0.726295 3 0.000183105 252.109 1 temp/skin_02_0_OF.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003136574 1618 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918262 162654.0 253.934 0.572296 16 0.000213623 373.274 1 temp/bld_plt2_07_0_1.mzML1618 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 373.274 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136574 CCMSLIB00010113123 2537 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918258 121012.0 389.755 1.67682 5 0.000488281 291.195 1 temp/skin_07_360_UB.mzML2537 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00006120285 100 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918237 5496430.0 15.0364 0.195529 2 3.05176e-05 156.077 1 temp/skin_11_1440_FH.mzML100 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00010113123 2466 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918234 161443.0 385.351 2.09602 5 0.000610352 291.196 1 temp/skin_10_90_UB.mzML2466 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00000221213 912 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918176 69983.3 137.167 1.5726 5 0.000457764 291.087 1 temp/skin_11_240_FH.mzML912 1 ReSpect:PT104550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221213 CCMSLIB00006679971 874 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918156 104039.0 137.228 1.88713 7 0.000549316 291.087 1 temp/skin_02_120_OF.mzML874 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00010152594 2223 ccms_peak/raw_data/diphen_calcurve_blk_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918144 99899.5 340.752 0.327959 2 9.15527e-05 279.159 1 temp/diphen_calcurve_blk_1.mzML2223 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003138424 2060 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918139 118595.0 318.384 29.0843 3 0.0088501 304.3 1 temp/skin_10_0_OF.mzML2060 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005738623 2071 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918136 302084.0 319.035 0.218582 10 6.10352e-05 279.232 1 temp/skin_09_480_FH.mzML2071 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2817 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918129 23749.1 443.851 6.02839 2 0.00126648 210.087 1 temp/skin_07_1440_UB.mzML2817 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006679518 277 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918101 84277.7 43.0275 1.56236 5 0.000320435 205.097 1 temp/bld_plt2_08_360_1.mzML277 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005738623 2050 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918097 236747.0 320.154 0.218582 7 6.10352e-05 279.232 1 temp/skin_09_60_UB.mzML2050 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1297 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918075 705633.0 202.662 3.01759 6 0.000854492 283.169 1 temp/skin_02_0_FH.mzML1297 1 CCMSLIB00010125870 2625 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918073 67534.7 417.447 0.685101 6 0.000183105 267.268 1 temp/bld_plt1_04_60_1.mzML2625 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00003139536 1493 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918054 243857.0 232.256 0.916216 15 0.000427246 466.316 1 temp/bld_plt2_trep_09_120_T1.mzML1493 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00010152594 2143 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918053 152956.0 339.834 4.04483 3 0.00112915 279.158 1 temp/bld_plt1_trep_09_120_T3.mzML2143 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006679469 515 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918047 59603.9 79.2599 1.6948 2 0.000305176 180.066 1 temp/bld_plt1_05_240_1.mzML515 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00005738623 2032 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918046 251593.0 318.587 0.0 9 0.0 279.232 1 temp/skin_05_720_FH.mzML2032 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003138424 2033 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.918033 78055.6 312.497 29.9869 3 0.00912476 304.3 1 temp/skin_01_120_OF.mzML2033 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013654421 1580 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.918013 516592.0 243.06 2.04765 7 0.000579834 283.169 1 temp/skin_04_240_UB.mzML1580 1 CCMSLIB00013654421 1295 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.917998 1910150.0 202.219 2.80205 6 0.000793457 283.169 1 temp/skin_01_360_UB.mzML1295 1 CCMSLIB00003134732 2377 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917977 71570.9 366.04 1.62604 6 0.000488281 300.289 1 temp/skin_11_360_FH.mzML2377 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 1.0 544310 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) 3.0 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 CCMSLIB00003142438 391 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917969 198179.0 60.5965 0.589884 4 0.000106812 181.072 1 temp/bld_plt2_10_90_1.mzML391 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00004719177 142 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917966 216622.0 20.9969 0.302623 2 7.62939e-05 252.109 1 temp/skin_04_1440_UB.mzML142 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003138556 2345 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917959 77249.0 363.572 1.82929 7 0.000549316 300.29 1 temp/skin_07_0_OF.mzML2345 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00004719177 154 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917901 212307.0 22.3891 1.14997 2 0.000289917 252.109 1 temp/skin_03_0_UB.mzML154 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010145118 90 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917872 156845.0 13.4211 1.56181 6 0.000457764 293.098 1 temp/bld_plt2_05_0_1.mzML90 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005731255 1899 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917862 112565.0 294.965 2.17016 10 0.000610352 281.248 1 temp/skin_07_90_UB.mzML1899 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00006681219 101 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917855 234012.0 15.0825 0.261401 6 4.57764e-05 175.119 1 temp/derm_000092422.mzML101 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013654421 1592 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.917847 455935.0 242.442 2.2632 6 0.000640869 283.169 1 temp/skin_03_0_UB.mzML1592 1 CCMSLIB00013654421 1326 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.917841 606274.0 203.249 3.34091 6 0.000946045 283.169 1 temp/skin_09_480_FH.mzML1326 1 CCMSLIB00005758428 889 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917803 54284.8 137.444 2.0968 4 0.000610352 291.086 1 temp/skin_05_90_FH.mzML889 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00010145054 222 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917757 28497.1 33.715 0.627962 5 0.000106812 170.093 1 temp/bld_plt1_10_600_1.mzML222 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00006366909 595 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917753 98391.7 94.6049 13.4194 5 0.00390625 291.086 1 temp/skin_04_0_OF.mzML595 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917747 1880230.0 20.8125 1.88459 2 0.000488281 259.092 1 temp/skin_07_480_UB.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010149160 2239 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917734 269034.0 349.249 1.3214 9 0.000793457 600.469 1 temp/skin_10_90_UB.mzML2239 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005738623 2079 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917731 365563.0 321.203 0.546456 11 0.000152588 279.232 1 temp/skin_05_30_FH.mzML2079 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134529 1531 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917714 137452.0 242.586 1.04121 6 0.000305176 293.098 1 temp/bld_plt1_01_120_1.mzML1531 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003139779 103 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917713 1603730.0 15.1277 0.154063 5 3.05176e-05 198.085 1 temp/skin_03_0_UB.mzML103 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00005435780 200 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917701 202944.0 31.1987 2.32457 10 0.000732422 315.08 1 temp/bld_plt1_02_480_1.mzML200 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00004719177 150 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917682 251750.0 22.2526 0.242098 2 6.10352e-05 252.109 1 temp/skin_07_600_UB.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00005738623 2082 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917664 588393.0 319.565 0.765038 9 0.000213623 279.232 1 temp/skin_05_360_FH.mzML2082 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1592 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.917658 464738.0 242.451 2.69428 7 0.000762939 283.169 1 temp/skin_11_30_UB.mzML1592 1 CCMSLIB00006679469 631 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917634 76002.4 97.0619 0.76266 2 0.000137329 180.066 1 temp/bld_plt2_01_1440_1.mzML631 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00006366909 540 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917621 96603.7 83.7746 13.6291 5 0.00396729 291.086 1 temp/skin_05_1440_UB.mzML540 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010145118 1164 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917596 152272.0 181.164 1.77005 5 0.000518799 293.098 1 temp/bld_plt2_03_720_1.mzML1164 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000222459 407 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917586 107083.0 62.8944 3.42229 7 0.000701904 205.097 1 temp/skin_10_480_FH.mzML407 1 Massbank:PB006082 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000222459 CCMSLIB00010114338 2235 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917561 516211.0 344.246 0.805356 10 0.000213623 265.253 1 temp/skin_08_720_UB.mzML2235 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917561 845804.0 21.3559 0.942293 2 0.000244141 259.092 1 temp/skin_09_60_OF.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005435780 202 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917555 136371.0 30.9804 2.22771 8 0.000701904 315.08 1 temp/bld_plt1_02_60_1.mzML202 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005738623 2088 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91755 466764.0 320.676 0.218582 10 6.10352e-05 279.232 1 temp/skin_10_480_OF.mzML2088 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 1727 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917536 99343.0 271.843 0.832966 4 0.000244141 293.098 1 temp/bld_plt1_11_90_1.mzML1727 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006681690 223 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91752 69419.1 33.1426 0.693176 5 0.00012207 176.103 1 temp/skin_07_30_OF.mzML223 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00003134813 1329 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917509 1876590.0 205.64 6.28215 17 0.00317383 505.211 1 temp/skin_09_480_OF.mzML1329 1 Spectral Match to Chlorhexidine from NIST14 LC-ESI qTof Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.214 0.0 1.0 55561 C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) 3.0 Positive GNPS-NIST14-MATCHES 505.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H30Cl2N10 GHXZTYHSJHQHIJ-UHFFFAOYSA-N GHXZTYHSJHQHIJ Benzenoids Benzene and substituted derivatives Halobenzenes Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134813 CCMSLIB00010139346 1855 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917502 3541210.0 284.749 1.24948 5 0.000518799 415.211 1 temp/skin_03_1440_OF.mzML1855 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00006675278 134 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917492 489559.0 19.7849 3.18024 2 0.000823975 259.093 1 temp/skin_11_240_OF.mzML134 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003136528 2435 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917484 63196.9 389.342 1.7003 10 0.000457764 269.226 1 temp/bld_plt1_07_1440_1.mzML2435 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00005435779 1166 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917484 90025.0 181.413 4.58133 7 0.00134277 293.098 1 temp/bld_plt2_08_360_1.mzML1166 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006675278 134 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91748 705085.0 19.6551 1.7668 2 0.000457764 259.092 1 temp/skin_04_30_UB.mzML134 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003134732 2342 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917473 111727.0 364.182 1.93092 6 0.000579834 300.29 1 temp/skin_02_1440_FH.mzML2342 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 1.0 544310 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) 3.0 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 CCMSLIB00006356283 1771 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917457 60800.4 262.514 82.7408 2 0.0146484 177.055 1 temp/bld_plt2_blk_05.mzML1771 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006366826 569 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917413 152648.0 89.7901 13.0 6 0.00378418 291.086 1 temp/skin_08_1440_OF.mzML569 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00013655151 224 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.917399 71508.3 34.6101 2.53132 7 0.000595093 235.093 1 temp/bld_plt1_04_600_1.mzML224 1 CCMSLIB00010152594 2291 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917364 134901.0 340.164 0.437279 2 0.00012207 279.159 1 temp/diphen_calcurve_500ngmL_2_2.mzML2291 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003140041 136 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917312 41569.3 19.7471 2.72217 7 0.00088501 325.113 1 temp/skin_11_600_FH.mzML136 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00005738623 2046 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917288 362558.0 319.243 0.874329 10 0.000244141 279.232 1 temp/skin_08_120_FH.mzML2046 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136528 2437 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917278 155032.0 388.951 2.04035 11 0.000549316 269.227 1 temp/bld_plt1_08_600_1.mzML2437 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00013654421 1557 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.917213 474587.0 242.592 2.2632 7 0.000640869 283.169 1 temp/skin_02_0_FH.mzML1557 1 CCMSLIB00005738623 2085 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917186 570704.0 318.778 0.327873 9 9.15527e-05 279.232 1 temp/skin_04_360_OF.mzML2085 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010152594 2153 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917181 197287.0 339.428 3.71687 2 0.0010376 279.158 1 temp/bld_plt1_02_90_1.mzML2153 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00004694538 445 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91718 59067.6 68.2538 64.503 6 0.0132294 205.084 1 temp/skin_03_360_UB.mzML445 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00005464429 158 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917174 50094.9 23.546 1.02167 8 0.000213623 209.092 1 temp/bld_plt2_04_360_1.mzML158 1 KYNURENINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 209.092 208.085 1.0 343-65-7 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 1.0 Positive GNPS-MSMLS 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464429 CCMSLIB00005435780 134 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917164 2310070.0 19.819 2.71199 9 0.000854492 315.08 1 temp/bld_plt2_04_720_1.mzML134 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013654421 1550 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.91714 743105.0 243.017 3.01759 6 0.000854492 283.169 1 temp/skin_07_120_FH.mzML1550 1 CCMSLIB00013654421 1566 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.917137 702784.0 242.554 3.98754 6 0.00112915 283.169 1 temp/skin_02_600_FH.mzML1566 1 CCMSLIB00004719178 152 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917131 269326.0 22.1283 1.33154 3 0.000335693 252.109 1 temp/skin_08_120_OF.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010122949 183 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917121 155234.0 27.3837 1.40641 7 0.000289917 206.139 1 temp/skin_04_1440_UB.mzML183 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00006675282 142 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917119 810149.0 21.1553 1.06008 2 0.000274658 259.092 1 temp/skin_04_0_FH.mzML142 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00003137365 1528 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917118 67305.4 238.058 1.03241 3 0.000198364 192.138 1 temp/derm_000092453.mzML1528 1 Spectral Match to Diethyltoluamide from NIST14 LC-ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 192.138 0.0 1.0 134623 O=C(N(CC)CC)c1cccc(C)c1 InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive GNPS-NIST14-MATCHES 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137365 CCMSLIB00003138966 1164 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9171 95466.3 179.439 2.05113 6 0.000350952 171.102 1 temp/derm_000092386.mzML1164 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00013654421 1583 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.917076 573837.0 243.644 2.15542 7 0.000610352 283.169 1 temp/skin_07_720_UB.mzML1583 1 CCMSLIB00010145118 988 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917074 96666.0 151.743 1.35357 5 0.000396729 293.098 1 temp/bld_plt2_04_0_1.mzML988 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654421 1583 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.917074 531470.0 242.905 1.83211 7 0.000518799 283.169 1 temp/skin_05_240_UB.mzML1583 1 CCMSLIB00005883630 143 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917066 137103.0 21.4086 1.53458 5 0.000259399 169.036 1 temp/bld_plt2_01_480_1.mzML143 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00006366909 617 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91704 88810.7 96.7434 12.5807 5 0.00366211 291.086 1 temp/skin_10_1440_FH.mzML617 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010129864 2046 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917027 239783.0 315.143 0.962184 7 0.000396729 412.321 1 temp/skin_09_600_OF.mzML2046 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00006366909 881 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.917012 99098.1 139.821 13.0 5 0.00378418 291.086 1 temp/skin_01_0_UB.mzML881 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010145118 505 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91701 96469.8 75.7189 1.04121 6 0.000305176 293.098 1 temp/bld_plt2_blk_01.mzML505 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654421 1594 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.917003 653150.0 243.96 3.44868 6 0.000976562 283.169 1 temp/skin_11_90_UB.mzML1594 1 CCMSLIB00013654421 1549 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916988 321138.0 243.059 4.20308 7 0.00119019 283.169 1 temp/skin_07_0_FH.mzML1549 1 CCMSLIB00003134813 1320 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916948 5134560.0 204.511 6.70498 17 0.00338745 505.211 1 temp/skin_10_60_OF.mzML1320 1 Spectral Match to Chlorhexidine from NIST14 LC-ESI qTof Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.214 0.0 1.0 55561 C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) 3.0 Positive GNPS-NIST14-MATCHES 505.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H30Cl2N10 GHXZTYHSJHQHIJ-UHFFFAOYSA-N GHXZTYHSJHQHIJ Benzenoids Benzene and substituted derivatives Halobenzenes Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134813 CCMSLIB00005883630 144 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916934 96283.9 21.5178 1.80539 5 0.000305176 169.036 1 temp/bld_plt2_02_360_1.mzML144 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010139352 1807 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916925 139982.0 284.6 1.54348 2 0.000640869 415.212 1 temp/bld_plt1_01_360_1.mzML1807 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916922 2035250.0 20.7073 1.06008 2 0.000274658 259.092 1 temp/skin_07_120_UB.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003137665 130 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916919 111681.0 19.0056 0.338943 8 0.00012207 360.15 1 temp/skin_01_60_FH.mzML130 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00013654421 1579 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916917 270439.0 244.578 3.12537 6 0.00088501 283.169 1 temp/skin_04_0_FH.mzML1579 1 CCMSLIB00010150578 158 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916888 99444.5 23.3524 0.979299 3 0.000213623 218.139 1 temp/bld_plt2_05_0_1.mzML158 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010145118 21 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916886 33389.4 3.28086 0.832966 3 0.000244141 293.098 1 temp/bld_plt1_05_60_1.mzML21 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006120285 210 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916877 48514.5 32.4559 0.586587 2 9.15527e-05 156.077 1 temp/bld_plt1_11_480_1.mzML210 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00010150578 149 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916869 79056.2 22.3749 0.699499 3 0.000152588 218.139 1 temp/bld_plt2_03_60_1.mzML149 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006679266 1339 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916867 72148.0 205.155 0.23826 2 6.10352e-05 256.17 1 temp/bld_plt2_trep_10_120_T2.mzML1339 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00003134813 1309 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916866 6104350.0 202.654 8.21511 17 0.00415039 505.21 1 temp/skin_09_30_OF.mzML1309 1 Spectral Match to Chlorhexidine from NIST14 LC-ESI qTof Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.214 0.0 1.0 55561 C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) 3.0 Positive GNPS-NIST14-MATCHES 505.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H30Cl2N10 GHXZTYHSJHQHIJ-UHFFFAOYSA-N GHXZTYHSJHQHIJ Benzenoids Benzene and substituted derivatives Halobenzenes Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134813 CCMSLIB00013654421 1555 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916864 1122840.0 243.571 3.66422 6 0.0010376 283.169 1 temp/skin_02_480_FH.mzML1555 1 CCMSLIB00003136956 1863 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916862 146143.0 288.981 4.38 4 0.00256348 585.272 1 temp/bld_plt2_trep_10_120_T1.mzML1863 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00006679654 100 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916845 90503.6 15.1155 3.765 4 0.000610352 162.113 1 temp/bld_plt2_blk_04.mzML100 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00013654421 1573 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.91684 421074.0 242.015 1.61657 6 0.000457764 283.17 1 temp/skin_10_120_FH.mzML1573 1 CCMSLIB00010148019 1910 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916836 216348.0 294.259 0.71139 8 0.000213623 300.29 1 temp/skin_03_720_FH.mzML1910 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003139579 134 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916824 44967.5 19.6005 2.6283 6 0.000854492 325.113 1 temp/skin_03_240_FH.mzML134 1 Spectral Match to Maltose from NIST14 ESI qTof Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 342.116 1.0 69794 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11-,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 GUBGYTABKSRVRQ-QUYVBRFLSA-N GUBGYTABKSRVRQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139579 CCMSLIB00003139779 105 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916815 834404.0 15.5021 0.616252 5 0.00012207 198.085 1 temp/skin_08_600_UB.mzML105 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00004719177 144 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916811 180084.0 21.3971 0.181574 2 4.57764e-05 252.109 1 temp/skin_05_60_OF.mzML144 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010108593 299 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916811 175153.0 45.8152 2.75618 5 0.000457764 166.086 1 temp/bld_plt2_09_480_1.mzML299 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013654421 1559 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916807 484517.0 242.646 2.04765 6 0.000579834 283.169 1 temp/skin_08_240_UB.mzML1559 1 CCMSLIB00010103359 107 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916802 64815.8 15.7915 2.9768 4 0.000488281 164.029 1 temp/derm_000092376.mzML107 1 L-Allothreonine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+2Na 164.029 0.0 1.0 C[C@H](O)[C@H](N)C(=O)O """InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1""" 3.0 Positive BERKELEY-LAB 164.029 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C4H9NO3 AYFVYJQAPQTCCC-HRFVKAFMSA-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:CCMSLIB00010103359 CCMSLIB00003134813 1282 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916768 13855000.0 197.967 7.06741 17 0.00357056 505.21 1 temp/skin_09_600_OF.mzML1282 1 Spectral Match to Chlorhexidine from NIST14 LC-ESI qTof Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.214 0.0 1.0 55561 C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) 3.0 Positive GNPS-NIST14-MATCHES 505.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H30Cl2N10 GHXZTYHSJHQHIJ-UHFFFAOYSA-N GHXZTYHSJHQHIJ Benzenoids Benzene and substituted derivatives Halobenzenes Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134813 CCMSLIB00006684695 707 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91667 92529.2 112.006 0.209681 7 6.10352e-05 291.086 1 temp/skin_07_90_OF.mzML707 1 EPICATECHIN ESI qTof isolated MoNA MoNA:MoNA033181 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684695 CCMSLIB00010152594 2270 ccms_peak/raw_data/diphen_calcurve_1ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916668 129338.0 340.894 0.437279 2 0.00012207 279.159 1 temp/diphen_calcurve_1ngmL_3.mzML2270 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006675282 146 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916663 875660.0 21.5311 1.06008 2 0.000274658 259.092 1 temp/skin_11_600_OF.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00010149160 2227 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916655 450750.0 348.307 0.101646 9 6.10352e-05 600.468 1 temp/skin_02_0_UB.mzML2227 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00004719178 147 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91665 233389.0 21.8348 0.363147 3 9.15527e-05 252.109 1 temp/skin_08_240_OF.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00000223091 591 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916643 101703.0 90.1914 2.93552 4 0.000854492 291.086 1 temp/skin_11_90_OF.mzML591 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00000221715 304 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916631 40206.1 46.3966 5.4894 4 0.000961304 175.119 1 temp/skin_08_600_UB.mzML304 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916613 249116.0 22.3079 0.907869 3 0.000228882 252.109 1 temp/skin_03_0_OF.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013655151 211 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916599 114811.0 33.3144 2.3366 7 0.000549316 235.093 1 temp/bld_plt1_03_90_1.mzML211 1 CCMSLIB00013654421 1564 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916596 1272530.0 243.014 3.12537 6 0.00088501 283.169 1 temp/skin_01_720_UB.mzML1564 1 CCMSLIB00006120271 200 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916585 55945.3 30.5677 0.195529 4 3.05176e-05 156.077 1 temp/bld_plt2_09_0_1.mzML200 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120271 CCMSLIB00000567923 2109 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91658 83382.8 329.227 1.51911 11 0.000427246 281.247 1 temp/skin_08_1440_UB.mzML2109 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010139352 1873 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916567 136088.0 284.806 1.54348 2 0.000640869 415.212 1 temp/bld_plt1_blk_05.mzML1873 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010114338 2248 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916566 53979.8 345.041 1.38061 8 0.000366211 265.253 1 temp/skin_05_120_OF.mzML2248 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013654421 1575 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916551 950928.0 243.228 2.15542 6 0.000610352 283.169 1 temp/skin_04_30_FH.mzML1575 1 CCMSLIB00013654421 1575 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916546 880031.0 242.921 3.44868 6 0.000976562 283.169 1 temp/skin_01_360_OF.mzML1575 1 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916508 239770.0 22.0613 0.0605246 3 1.52588e-05 252.109 1 temp/skin_09_480_FH.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006675278 136 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916407 692535.0 20.1058 1.88459 2 0.000488281 259.092 1 temp/skin_05_720_OF.mzML136 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013654421 1561 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916391 471732.0 242.605 1.83211 6 0.000518799 283.169 1 temp/skin_10_120_UB.mzML1561 1 CCMSLIB00003138556 2350 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91639 52089.4 364.276 2.74394 5 0.000823975 300.29 1 temp/skin_02_120_OF.mzML2350 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00013654421 1570 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916364 558918.0 243.756 3.12537 6 0.00088501 283.169 1 temp/skin_01_1440_OF.mzML1570 1 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91635 1305750.0 21.266 1.88459 2 0.000488281 259.092 1 temp/skin_03_360_OF.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010139352 1783 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916347 140638.0 284.772 1.02898 2 0.000427246 415.212 1 temp/bld_plt2_03_30_1.mzML1783 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010103106 99 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916318 86610.0 14.8815 3.81275 2 0.000701904 184.095 1 temp/bld_plt1_trep_07_120_T2.mzML99 1 CHEBI:39547 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+Na 184.094 0.0 1.0 C[N+](C)(C)C[C@H](O)CC(=O)O """InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/p+1/t6-/m1/s1""" 3.0 Positive BERKELEY-LAB 184.094 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-O PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010103106 CCMSLIB00000221719 139 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916237 55720.3 20.7985 0.87988 4 0.000137329 156.077 1 temp/skin_01_90_OF.mzML139 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00006366909 905 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916231 98617.7 138.839 12.2662 5 0.00357056 291.086 1 temp/skin_05_600_OF.mzML905 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013654421 1602 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916227 304598.0 246.477 2.69428 6 0.000762939 283.169 1 temp/skin_09_720_FH.mzML1602 1 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916208 1225250.0 21.1622 1.06008 2 0.000274658 259.092 1 temp/skin_09_600_OF.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005435780 320 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916204 75771.6 49.0404 2.61514 8 0.000823975 315.08 1 temp/bld_plt1_05_60_1.mzML320 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013655151 221 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916174 90360.3 33.2408 1.81736 7 0.000427246 235.092 1 temp/bld_plt1_10_0_1.mzML221 1 CCMSLIB00004719178 147 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916141 283312.0 21.6878 0.66577 3 0.000167847 252.109 1 temp/skin_02_90_UB.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003137232 106 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916133 61187.8 15.7402 8.29646 6 0.00151062 182.082 1 temp/bld_plt2_blk_05.mzML106 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00005877199 1240 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916126 76408.6 191.327 2.62691 3 0.00109863 418.223 1 temp/bld_plt1_trep_10_120_T2.mzML1240 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00005738623 2047 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916124 347317.0 319.213 1.2022 10 0.000335693 279.232 1 temp/skin_07_30_UB.mzML2047 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135796 912 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916124 74768.5 139.713 0.450391 3 0.00012207 271.032 1 temp/bld_plt2_02_30_1.mzML912 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 885 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916122 98763.8 135.001 4.47721 6 0.00131226 293.098 1 temp/bld_plt2_trep_10_120_T1.mzML885 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010145118 1268 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916113 64302.9 197.199 0.832966 4 0.000244141 293.098 1 temp/bld_plt2_08_09_1.mzML1268 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010145118 1281 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916106 142601.0 198.305 1.97829 5 0.000579834 293.099 1 temp/bld_plt2_03_120_1.mzML1281 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005883946 454 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916087 48158.4 69.131 63.9822 5 0.0131226 205.084 1 temp/skin_05_600_UB.mzML454 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003136870 2615 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916083 269836.0 414.77 1.29283 11 0.000366211 283.263 1 temp/bld_plt2_11_360_1.mzML2615 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005762391 1424 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916076 255295.0 221.521 2.1574 9 0.000640869 297.055 1 temp/skin_10_720_FH.mzML1424 1 Massbank:LU092402 Imazalil|Enilconazole|1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole ESI Hybrid FT Isolated Massbank Massbank M+H 297.056 0.0 1.0 35554-44-0 ClC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)OCC=C 1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 3.0 Positive MASSBANK 297.056 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H14Cl2N2O PZBPKYOVPCNPJY-UHFFFAOYSA-N PZBPKYOVPCNPJY Benzenoids Benzene and substituted derivatives Benzylethers Histidine alkaloids Imidazole alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762391 CCMSLIB00013654421 1555 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916063 328631.0 244.276 3.01759 6 0.000854492 283.169 1 temp/skin_07_60_OF.mzML1555 1 CCMSLIB00003136956 1857 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916049 241843.0 290.23 4.06714 4 0.00238037 585.271 1 temp/bld_plt2_05_360_1.mzML1857 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00006680056 1473 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916042 160461.0 232.628 0.785328 16 0.000366211 466.316 1 temp/bld_plt1_10_1440_1.mzML1473 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680056 CCMSLIB00006681219 404 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916026 44211.5 61.1042 0.0871338 5 1.52588e-05 175.119 1 temp/skin_02_720_FH.mzML404 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013654421 1567 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916024 497913.0 243.674 3.44868 6 0.000976562 283.169 1 temp/skin_04_30_UB.mzML1567 1 CCMSLIB00013654421 1585 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.916021 528842.0 243.324 2.47874 6 0.000701904 283.169 1 temp/skin_05_360_FH.mzML1585 1 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916014 359297.0 21.396 1.41344 2 0.000366211 259.092 1 temp/skin_10_120_OF.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006679897 1747 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916009 104392.0 276.701 1.6099 13 0.000549316 341.212 1 temp/bld_plt2_03_720_1.mzML1747 1 CANRENONE ESI Orbitrap isolated MoNA MoNA:MoNA037485 M+H 341.211 0.0 1.0 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""" 3.0 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:CCMSLIB00006679897 CCMSLIB00004719177 144 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.916007 222884.0 21.4157 0.242098 2 6.10352e-05 252.109 1 temp/skin_05_720_OF.mzML144 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010133244 143 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915998 113398.0 20.9253 0.973473 7 0.000228882 235.119 1 temp/skin_09_0_FH.mzML143 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010114338 2244 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915993 88098.9 346.047 0.805356 9 0.000213623 265.253 1 temp/skin_07_720_UB.mzML2244 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005758428 626 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915991 85820.8 98.1009 2.51616 4 0.000732422 291.086 1 temp/skin_07_90_UB.mzML626 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00006115153 663 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915973 88411.1 104.485 1.46777 6 0.000427246 291.086 1 temp/skin_09_360_UB.mzML663 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00003134732 2337 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915971 86195.6 362.165 2.94719 7 0.00088501 300.29 1 temp/skin_10_240_FH.mzML2337 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 1.0 544310 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) 3.0 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 CCMSLIB00005738623 2095 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91597 340123.0 320.77 0.327873 10 9.15527e-05 279.232 1 temp/skin_02_1440_UB.mzML2095 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006675278 139 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915937 798968.0 20.2579 2.00237 2 0.000518799 259.093 1 temp/skin_04_240_UB.mzML139 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003136870 2245 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915932 108640.0 343.604 0.646415 10 0.000183105 283.263 1 temp/skin_11_60_UB.mzML2245 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010122949 184 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915931 129815.0 27.8632 1.85055 7 0.00038147 206.139 1 temp/skin_02_360_FH.mzML184 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00013654421 1606 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.915884 728328.0 244.007 2.80205 7 0.000793457 283.169 1 temp/skin_03_360_OF.mzML1606 1 CCMSLIB00010139346 1799 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915865 217946.0 284.943 2.13147 4 0.00088501 415.212 1 temp/bld_plt2_10_720_1.mzML1799 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013654421 1558 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.915864 638206.0 242.516 1.5088 6 0.000427246 283.17 1 temp/skin_02_360_OF.mzML1558 1 CCMSLIB00003136025 1979 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91585 47182.3 314.187 2.10604 3 0.000640869 304.3 1 temp/bld_plt2_10_720_1.mzML1979 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013654421 1545 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.915846 546836.0 242.31 3.23314 6 0.000915527 283.169 1 temp/skin_01_600_FH.mzML1545 1 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915837 773780.0 21.4064 1.29565 2 0.000335693 259.092 1 temp/skin_08_720_OF.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915831 843506.0 21.1664 1.7668 2 0.000457764 259.092 1 temp/skin_11_600_UB.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010150578 162 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915829 68522.1 23.9968 0.48965 3 0.000106812 218.139 1 temp/bld_plt2_05_360_1.mzML162 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654421 1602 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.915802 525744.0 243.854 2.37097 6 0.000671387 283.169 1 temp/skin_09_30_FH.mzML1602 1 CCMSLIB00013654623 1075 ccms_peak/raw_data/skin_blank_26.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.9158 65110.8 159.236 2.95964 7 0.00088501 299.027 1 temp/skin_blank_26.mzML1075 1 CCMSLIB00005738623 2339 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915787 125231.0 373.4 0.655747 10 0.000183105 279.232 1 temp/bld_plt1_07_600_1.mzML2339 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136956 1827 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915785 195940.0 289.863 4.69285 2 0.00274658 585.272 1 temp/bld_plt2_09_480_1.mzML1827 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003135796 927 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915784 88405.0 137.746 0.675586 4 0.000183105 271.032 1 temp/derm_000092423.mzML927 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006675282 140 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915775 476543.0 21.0087 1.53123 2 0.000396729 259.092 1 temp/skin_07_480_FH.mzML140 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00003138556 2362 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915759 74715.5 365.429 2.2358 5 0.000671387 300.29 1 temp/skin_09_1440_OF.mzML2362 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00010152594 2254 ccms_peak/raw_data/diphen_calcurve_blk_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915749 95901.5 341.016 0.655918 2 0.000183105 279.159 1 temp/diphen_calcurve_blk_2.mzML2254 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006366909 881 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915739 111693.0 138.31 12.371 5 0.00360107 291.086 1 temp/skin_02_600_FH.mzML881 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010152594 2292 ccms_peak/raw_data/derm_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915719 54867.7 339.268 0.327959 3 9.15527e-05 279.159 1 temp/derm_blk_04.mzML2292 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010150578 145 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915694 132008.0 21.9629 0.48965 4 0.000106812 218.139 1 temp/bld_plt1_01_120_1.mzML145 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654421 1563 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.915689 1379460.0 243.73 2.47874 6 0.000701904 283.169 1 temp/skin_01_1440_UB.mzML1563 1 CCMSLIB00010133244 146 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915684 100658.0 21.4257 0.454287 7 0.000106812 235.119 1 temp/skin_09_600_FH.mzML146 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005877199 1238 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915677 65452.1 192.152 2.04315 2 0.000854492 418.223 1 temp/bld_plt1_05_240_1.mzML1238 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00013654421 1292 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.915673 231893.0 202.983 2.80205 7 0.000793457 283.169 1 temp/skin_07_120_FH.mzML1292 1 CCMSLIB00003136000 105 ccms_peak/raw_data/skin_blank_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915666 51965.5 15.7943 0.173294 5 3.05176e-05 176.103 1 temp/skin_blank_05.mzML105 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00003134813 1339 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91566 4871830.0 205.114 5.85931 17 0.00296021 505.211 1 temp/skin_09_360_OF.mzML1339 1 Spectral Match to Chlorhexidine from NIST14 LC-ESI qTof Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.214 0.0 1.0 55561 C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) 3.0 Positive GNPS-NIST14-MATCHES 505.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H30Cl2N10 GHXZTYHSJHQHIJ-UHFFFAOYSA-N GHXZTYHSJHQHIJ Benzenoids Benzene and substituted derivatives Halobenzenes Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134813 CCMSLIB00013654421 1591 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.915659 264857.0 242.452 1.07771 6 0.000305176 283.17 1 temp/skin_05_600_UB.mzML1591 1 CCMSLIB00005738623 2058 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915656 359418.0 319.422 0.765038 11 0.000213623 279.232 1 temp/skin_07_600_OF.mzML2058 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1584 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.915656 358104.0 243.039 1.83211 6 0.000518799 283.169 1 temp/skin_05_120_UB.mzML1584 1 CCMSLIB00013654421 1577 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.915655 478760.0 243.802 2.47874 6 0.000701904 283.169 1 temp/skin_09_480_OF.mzML1577 1 CCMSLIB00006366826 685 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915644 82192.1 108.534 13.2097 6 0.00384521 291.086 1 temp/skin_09_60_OF.mzML685 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00006681219 248 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915638 57022.2 36.7646 0.784204 5 0.000137329 175.119 1 temp/skin_02_720_UB.mzML248 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010102901 110 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915636 1275820.0 16.1205 0.462189 4 9.15527e-05 198.085 1 temp/skin_05_720_UB.mzML110 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00004719178 155 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915619 139243.0 22.9236 0.242098 3 6.10352e-05 252.109 1 temp/skin_02_600_OF.mzML155 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010152594 2153 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915618 168422.0 339.747 1.20252 2 0.000335693 279.159 1 temp/bld_plt2_05_0_1.mzML2153 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006679518 279 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915602 72451.8 42.7777 1.48796 6 0.000305176 205.097 1 temp/skin_02_720_OF.mzML279 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006120283 245 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915595 48618.8 37.7407 0.782116 2 0.00012207 156.077 1 temp/bld_plt1_04_600_1.mzML245 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120283 CCMSLIB00000479726 217 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915584 45345.0 33.3429 54.7606 7 0.0120544 220.118 1 temp/bld_plt2_08_360_1.mzML217 1 Pantothenic acid DI-ESI Orbitrap Commercial Alexandrov Theodore Prasad M+H 220.13 219.111 1.0 79-83-4 988 """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)/t7-/m0/s1""" GHOKWGTUZJEAQD-ZETCQYMHSA-N 1.0 Positive GNPS-EMBL-MCF 220.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479726 CCMSLIB00003136956 1855 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915577 277495.0 289.479 4.06714 4 0.00238037 585.271 1 temp/bld_plt2_trep_09_120_T3.mzML1855 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010150578 151 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915567 87533.4 22.4788 1.60885 4 0.000350952 218.139 1 temp/bld_plt2_08_09_1.mzML151 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654421 1559 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.91554 448991.0 241.318 1.5088 6 0.000427246 283.17 1 temp/skin_02_60_UB.mzML1559 1 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915539 582130.0 21.1974 0.824507 2 0.000213623 259.092 1 temp/skin_09_30_UB.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005758428 923 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915536 54500.7 139.758 2.20164 4 0.000640869 291.086 1 temp/skin_11_60_OF.mzML923 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00013654421 1571 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.915533 402880.0 242.41 1.93988 7 0.000549316 283.169 1 temp/skin_08_720_FH.mzML1571 1 CCMSLIB00010150835 164 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915523 71468.9 24.9312 1.10247 4 0.000183105 166.086 1 temp/derm_000092427.mzML164 1 L-phenylalanine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 166.086 165.079 1.0 N[C@@H](Cc1ccccc1)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""" COLNVLDHVKWLRT-QMMMGPOBSA-N 3.0 Positive MCE-DRUG 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010150835 CCMSLIB00013643966 2500 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.915488 591253.0 394.935 0.839507 17 0.000549316 654.331 1 temp/derm_000092374.mzML2500 1 CCMSLIB00010152594 2298 ccms_peak/raw_data/diphen_calcurve_50ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915442 115781.0 341.015 0.437279 2 0.00012207 279.159 1 temp/diphen_calcurve_50ngmL_3.mzML2298 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013655151 213 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.915437 89229.1 32.6205 2.98566 7 0.000701904 235.093 1 temp/bld_plt1_trep_10_120_T3.mzML213 1 CCMSLIB00005435780 198 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915423 116518.0 31.3802 2.90571 9 0.000915527 315.08 1 temp/bld_plt1_01_0_1.mzML198 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00004719177 144 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915413 197836.0 21.4253 0.121049 2 3.05176e-05 252.109 1 temp/skin_02_120_OF.mzML144 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00000567923 2120 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915355 153604.0 328.399 1.73613 11 0.000488281 281.247 1 temp/skin_08_480_FH.mzML2120 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013650515 915 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.915333 264787.0 144.735 30.7372 7 0.00839233 273.027 1 temp/skin_02_0_UB.mzML915 1 CCMSLIB00005435780 204 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915332 136917.0 31.3497 3.00256 8 0.000946045 315.08 1 temp/bld_plt2_05_30_1.mzML204 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006356283 1682 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91532 90479.3 262.523 84.206 2 0.0149078 177.055 1 temp/bld_plt1_trep_07_120_T2.mzML1682 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003134544 1340 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915299 131256.0 206.158 2.35257 15 0.000854492 363.217 1 temp/bld_plt2_01_30_1.mzML1340 1 Spectral Match to Hydrocortisone from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 363.216 0.0 1.0 50237 3.0 Positive GNPS-NIST14-MATCHES 363.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134544 CCMSLIB00003135796 937 ccms_peak/raw_data/skin_blank_13.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915297 62607.9 137.978 0.225195 4 6.10352e-05 271.032 1 temp/skin_blank_13.mzML937 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00004719178 146 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915278 364920.0 21.8719 0.242098 3 6.10352e-05 252.109 1 temp/skin_03_60_FH.mzML146 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010149160 2270 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915264 219389.0 348.364 1.01646 8 0.000610352 600.469 1 temp/skin_09_30_FH.mzML2270 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003142438 388 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915248 225378.0 59.3368 1.01123 4 0.000183105 181.072 1 temp/bld_plt2_09_90_1.mzML388 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00013654421 1582 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.91524 581121.0 241.64 2.04765 6 0.000579834 283.169 1 temp/skin_02_720_UB.mzML1582 1 CCMSLIB00013654421 1573 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.915235 566692.0 243.843 2.04765 7 0.000579834 283.169 1 temp/skin_07_600_OF.mzML1573 1 CCMSLIB00006366826 883 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915226 103077.0 139.433 12.371 6 0.00360107 291.086 1 temp/skin_01_720_FH.mzML883 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00006681219 241 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915193 54024.9 35.7895 1.04561 5 0.000183105 175.119 1 temp/skin_03_480_OF.mzML241 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013654421 1600 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.915179 495207.0 244.18 2.37097 6 0.000671387 283.169 1 temp/skin_04_600_UB.mzML1600 1 CCMSLIB00005877199 1244 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915143 99687.8 191.027 2.84582 3 0.00119019 418.223 1 temp/bld_plt2_trep_10_120_T3.mzML1244 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00005759204 875 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915134 55863.5 138.301 3.25004 5 0.000946045 291.086 1 temp/skin_08_1440_OF.mzML875 1 Massbank:PT104550 Cianidanol|trans-3,3',4',5,7-Pentahydroxyflavane|2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol|(+)-Catechin hydrate|Cyanidanol|(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|Cate ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005759204 CCMSLIB00005435779 986 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915126 103737.0 150.699 4.47721 6 0.00131226 293.098 1 temp/bld_plt2_03_1440_1.mzML986 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004719177 151 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915123 220633.0 22.1777 1.63416 2 0.000411987 252.109 1 temp/skin_07_600_FH.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00005738623 2046 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915123 244325.0 318.55 0.0 9 0.0 279.232 1 temp/skin_08_60_FH.mzML2046 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 146 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915077 272690.0 21.8445 0.423672 3 0.000106812 252.109 1 temp/skin_01_120_OF.mzML146 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2066 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915039 197024.0 319.71 0.437164 9 0.00012207 279.232 1 temp/skin_08_30_OF.mzML2066 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679518 295 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915033 90961.2 45.1512 1.04157 5 0.000213623 205.097 1 temp/skin_01_480_OF.mzML295 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435779 1273 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.915013 87062.3 195.914 4.58133 5 0.00134277 293.098 1 temp/bld_plt2_11_60_1.mzML1273 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010114511 2516 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914977 1097060.0 397.363 4.78856 22 0.00305176 637.305 1 temp/derm_000092421.mzML2516 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914961 212352.0 22.0991 0.121049 3 3.05176e-05 252.109 1 temp/skin_08_720_FH.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010107223 1178 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914947 99192.8 181.411 0.806865 7 0.000152588 189.112 1 temp/skin_08_720_OF.mzML1178 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00005883618 167 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914928 45025.8 24.7646 2.11632 9 0.000442505 209.092 1 temp/bld_plt1_09_60_1.mzML167 1 KYNURENINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 209.092 0.0 1.0 147-85-92 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883618 CCMSLIB00013654421 1570 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.91492 608227.0 242.982 2.90982 6 0.000823975 283.169 1 temp/skin_10_90_FH.mzML1570 1 CCMSLIB00013654421 1568 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.914905 618568.0 243.408 3.55645 6 0.00100708 283.169 1 temp/skin_03_0_OF.mzML1568 1 CCMSLIB00003139700 2485 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91487 162076.0 384.818 1.07883 5 0.000335693 311.164 1 temp/skin_10_360_OF.mzML2485 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 1.0 70356091 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 3.0 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 CCMSLIB00005435780 126 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914865 1501010.0 18.6358 2.32457 8 0.000732422 315.08 1 temp/bld_plt1_10_0_1.mzML126 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00000221217 886 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914855 88885.6 138.723 3.98392 4 0.00115967 291.086 1 temp/skin_01_90_FH.mzML886 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135625 779 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914815 95909.8 122.262 1.15324 6 0.000335693 291.086 1 temp/skin_09_120_FH.mzML779 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003135625 901 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914805 84827.6 140.145 0.943564 6 0.000274658 291.086 1 temp/skin_10_600_UB.mzML901 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013654421 1323 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.914805 886802.0 203.498 3.12537 6 0.00088501 283.169 1 temp/skin_01_360_OF.mzML1323 1 CCMSLIB00013654421 1596 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.914798 405694.0 244.264 2.47874 6 0.000701904 283.169 1 temp/skin_10_360_FH.mzML1596 1 CCMSLIB00006356283 1702 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914784 86860.0 263.161 82.827 2 0.0146637 177.055 1 temp/skin_04_120_FH.mzML1702 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006679266 1343 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914782 218350.0 206.239 0.953041 3 0.000244141 256.17 1 temp/skin_03_720_UB.mzML1343 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00010139346 1860 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914778 1680280.0 283.717 0.293996 5 0.00012207 415.211 1 temp/skin_11_90_OF.mzML1860 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003136099 167 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914763 61239.6 24.5991 0.437859 7 9.15527e-05 209.092 1 temp/bld_plt1_11_120_1.mzML167 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00006115153 906 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914757 143534.0 141.102 1.15324 7 0.000335693 291.086 1 temp/skin_10_600_FH.mzML906 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00000221217 874 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914757 50934.8 137.245 2.72584 4 0.000793457 291.086 1 temp/skin_08_240_UB.mzML874 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010150578 145 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914756 76069.4 21.9885 1.18915 5 0.000259399 218.139 1 temp/bld_plt2_trep_10_120_T2.mzML145 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00000205818 164 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914748 71419.9 24.6008 1.92933 3 0.000320435 166.086 1 temp/derm_000092428.mzML164 1 Massbank:CE000283 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205818 CCMSLIB00010145118 1385 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914745 86703.2 215.747 1.24945 5 0.000366211 293.098 1 temp/bld_plt2_01_240_1.mzML1385 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005738623 2107 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914712 103566.0 324.307 0.765038 9 0.000213623 279.232 1 temp/skin_01_120_OF.mzML2107 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006678666 282 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914709 71088.3 43.86 1.19037 6 0.000244141 205.097 1 temp/skin_02_90_FH.mzML282 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00013654421 1560 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.914677 962675.0 243.094 1.83211 6 0.000518799 283.169 1 temp/skin_10_30_OF.mzML1560 1 CCMSLIB00010145054 119 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914671 191905.0 18.5674 0.627962 5 0.000106812 170.092 1 temp/bld_plt1_01_0_1.mzML119 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00006679518 290 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91467 79385.7 44.6064 0.595183 5 0.00012207 205.097 1 temp/skin_02_120_UB.mzML290 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00000207571 1513 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914659 83864.9 237.752 1.82656 2 0.000350952 192.138 1 temp/skin_07_60_OF.mzML1513 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00000223785 1328 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914645 134687.0 206.105 1.66782 2 0.000427246 256.17 1 temp/skin_07_480_UB.mzML1328 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914645 909044.0 21.4606 2.23795 2 0.000579834 259.093 1 temp/skin_05_360_OF.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006675278 137 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914627 328597.0 19.8028 2.70909 2 0.000701904 259.093 1 temp/skin_07_600_OF.mzML137 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003135625 895 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91461 76415.4 141.484 1.78229 6 0.000518799 291.087 1 temp/skin_04_1440_OF.mzML895 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003137232 140 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914584 125775.0 21.2672 7.03942 6 0.00128174 182.081 1 temp/derm_000092417.mzML140 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00005765733 927 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914575 51804.0 144.429 1.51064 3 0.000320435 212.118 1 temp/bld_plt1_01_120_1.mzML927 1 Massbank:LU084502 1,3-Diphenylguanidine|1,2-diphenylguanidine ESI Hybrid FT Isolated Massbank Massbank M+H 212.118 0.0 1.0 102-06-7 N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) 3.0 Positive MASSBANK 212.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H13N3 OWRCNXZUPFZXOS-UHFFFAOYSA-N OWRCNXZUPFZXOS Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765733 CCMSLIB00013654421 1558 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.914571 353502.0 242.776 2.15542 6 0.000610352 283.169 1 temp/skin_08_0_FH.mzML1558 1 CCMSLIB00006675278 136 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914549 240856.0 19.8489 2.12016 2 0.000549316 259.093 1 temp/skin_07_60_OF.mzML136 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003135796 918 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914547 102406.0 137.507 0.562988 4 0.000152588 271.032 1 temp/derm_000092382.mzML918 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005738623 2030 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914541 270593.0 318.476 0.765038 10 0.000213623 279.232 1 temp/skin_07_0_FH.mzML2030 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136870 2640 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91454 147786.0 413.812 0.754151 10 0.000213623 283.263 1 temp/bld_plt2_05_90_1.mzML2640 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010152594 2289 ccms_peak/raw_data/diphen_calcurve_250ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914531 149108.0 340.583 0.0 2 0.0 279.159 1 temp/diphen_calcurve_250ngmL_3.mzML2289 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1561 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.914451 970931.0 242.615 3.12537 6 0.00088501 283.169 1 temp/skin_08_1440_UB.mzML1561 1 CCMSLIB00010152594 2301 ccms_peak/raw_data/diphen_calcurve_25ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914433 50509.5 340.843 0.0 2 0.0 279.159 1 temp/diphen_calcurve_25ngmL_3.mzML2301 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006675278 132 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914426 281609.0 19.1834 1.53123 2 0.000396729 259.092 1 temp/skin_05_0_OF.mzML132 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006675278 141 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914406 2067220.0 20.7079 1.64901 2 0.000427246 259.092 1 temp/skin_03_480_OF.mzML141 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00004719178 147 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914352 184930.0 21.6165 0.423672 3 0.000106812 252.109 1 temp/skin_05_480_OF.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005738623 2070 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914341 269503.0 320.179 0.98362 9 0.000274658 279.232 1 temp/skin_02_480_OF.mzML2070 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005758428 631 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914339 40434.5 96.339 3.04036 4 0.00088501 291.086 1 temp/skin_03_360_OF.mzML631 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00010149714 1524 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914337 70308.0 236.699 0.952988 4 0.000183105 192.138 1 temp/bld_plt1_trep_07_120_T2.mzML1524 1 Diethyltoluamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 192.138 191.131 1.0 CCN(CC)C(=O)c1cccc(C)c1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" MMOXZBCLCQITDF-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010149714 CCMSLIB00003135796 911 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914329 60913.6 136.893 0.675586 4 0.000183105 271.032 1 temp/derm_000092417.mzML911 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005463870 857 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914327 81338.2 134.531 2.01131 2 0.000473022 235.181 1 temp/skin_02_1440_FH.mzML857 1 Lidocaine LC-ESI Orbitrap Crude Pieter C. Dorrestein A. Jarmusch M+H 235.181 0.0 1.0 137-58-6 CCN(CC)CC(=O)NC1=C(C=CC=C1C)C InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) 3.0 Positive GNPS-LIBRARY 235.181 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H22N2O NNJVILVZKWQKPM-UHFFFAOYSA-N NNJVILVZKWQKPM Benzenoids Benzene and substituted derivatives Xylenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463870 CCMSLIB00003134732 2375 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914299 69763.5 365.453 2.54068 6 0.000762939 300.29 1 temp/skin_05_600_OF.mzML2375 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 1.0 544310 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) 3.0 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 CCMSLIB00013654421 1568 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.914255 472377.0 242.874 2.37097 6 0.000671387 283.169 1 temp/skin_07_240_OF.mzML1568 1 CCMSLIB00005738623 2066 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914247 253347.0 320.004 0.109291 10 3.05176e-05 279.232 1 temp/skin_02_60_FH.mzML2066 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003137464 2441 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914226 183637.0 388.936 2.83383 9 0.000762939 269.227 1 temp/bld_plt1_02_0_1.mzML2441 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00003135796 936 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914213 55169.3 138.924 0.450391 3 0.00012207 271.032 1 temp/bld_plt2_blk_01.mzML936 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006675282 141 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914134 551591.0 21.127 0.70672 2 0.000183105 259.092 1 temp/skin_03_60_FH.mzML141 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00006679518 279 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914079 87197.7 42.981 0.446387 5 9.15527e-05 205.097 1 temp/skin_02_600_FH.mzML279 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1560 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.914074 297001.0 242.06 56.2566 6 0.0159302 283.154 1 temp/skin_05_480_OF.mzML1560 1 CCMSLIB00004719177 155 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914062 147380.0 22.5422 1.27102 2 0.000320435 252.109 1 temp/skin_07_30_FH.mzML155 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010145118 1475 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.914043 74247.9 230.936 0.104121 4 3.05176e-05 293.098 1 temp/bld_plt2_01_240_1.mzML1475 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010145054 221 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913993 46913.5 33.5202 0.0897088 5 1.52588e-05 170.092 1 temp/bld_plt2_08_480_1.mzML221 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00003139085 130 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913989 55146.5 19.2289 2.71155 6 0.000976562 360.15 1 temp/skin_08_30_FH.mzML130 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00003134529 1757 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913972 98730.6 273.978 1.04121 5 0.000305176 293.098 1 temp/bld_plt1_11_0_1.mzML1757 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00010114338 2582 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913955 131518.0 414.238 0.575254 8 0.000152588 265.253 1 temp/bld_plt2_03_720_1.mzML2582 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010139352 1809 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913949 172376.0 284.821 1.91097 3 0.000793457 415.212 1 temp/bld_plt1_11_90_1.mzML1809 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005883630 139 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913942 230509.0 20.9214 1.98593 5 0.000335693 169.036 1 temp/bld_plt1_02_600_1.mzML139 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005766542 1601 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913925 505062.0 251.543 8.63836 3 0.00241089 279.093 1 temp/bld_plt2_07_0_1.mzML1601 1 Massbank:LU130903 Sulfamethazine|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide ESI Hybrid FT Isolated Massbank Massbank M+H 279.091 0.0 1.0 57-68-1 CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 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) 3.0 Positive MASSBANK 279.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14N4O2S ASWVTGNCAZCNNR-UHFFFAOYSA-N ASWVTGNCAZCNNR Benzenoids Benzene and substituted derivatives Benzenesulfonamides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766542 CCMSLIB00003139542 1163 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913918 53835.6 179.771 1.45236 7 0.000274658 189.112 1 temp/derm_000092431.mzML1163 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00000207571 1604 ccms_peak/raw_data/diphen_calcurve_250ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913918 46270.9 237.394 1.42948 2 0.000274658 192.138 1 temp/diphen_calcurve_250ngmL_2.mzML1604 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00005736064 2599 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913911 49512.4 398.008 2.06165 10 0.000579834 281.248 1 temp/skin_01_600_OF.mzML2599 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00010139346 1834 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913894 1545090.0 284.123 0.220497 5 9.15527e-05 415.211 1 temp/skin_10_1440_OF.mzML1834 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135796 932 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913894 91464.7 137.633 0.450391 4 0.00012207 271.032 1 temp/derm_000092455.mzML932 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013654421 1576 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.913884 226941.0 244.93 3.01759 6 0.000854492 283.169 1 temp/skin_02_600_OF.mzML1576 1 CCMSLIB00010152594 2132 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913872 181063.0 339.506 1.53048 2 0.000427246 279.16 1 temp/bld_plt2_09_480_1.mzML2132 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010126570 203 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913869 47635.4 30.9875 1.38655 7 0.000289917 209.092 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML203 1 L-kynurenine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 209.092 0.0 1.0 Nc1ccccc1C(=O)C[C@H](N)C(=O)O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 3.0 Positive BERKELEY-LAB 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010126570 CCMSLIB00006366909 518 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91384 86249.5 78.8574 12.1613 5 0.00354004 291.086 1 temp/skin_11_240_OF.mzML518 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010122949 208 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913837 40570.7 31.7348 0.81424 7 0.000167847 206.139 1 temp/derm_000092453.mzML208 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00010152594 2164 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913837 121575.0 340.193 0.983877 3 0.000274658 279.159 1 temp/bld_plt2_trep_09_120_T2.mzML2164 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010150578 157 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913797 84410.2 23.338 0.979299 3 0.000213623 218.139 1 temp/bld_plt2_09_90_1.mzML157 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013655151 223 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.913793 124402.0 33.8551 2.59622 7 0.000610352 235.093 1 temp/bld_plt1_05_1440_1.mzML223 1 CCMSLIB00003134732 2346 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913785 109864.0 363.907 2.33743 6 0.000701904 300.29 1 temp/skin_05_60_FH.mzML2346 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 1.0 544310 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) 3.0 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 CCMSLIB00006356283 1673 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913782 73569.1 263.058 84.1199 2 0.0148926 177.055 1 temp/bld_plt1_09_600_1.mzML1673 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00004719177 151 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913772 161563.0 22.6807 0.181574 2 4.57764e-05 252.109 1 temp/skin_02_480_FH.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010152594 2142 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913758 150887.0 339.704 0.546598 2 0.000152588 279.159 1 temp/bld_plt2_trep_07_120_T2.mzML2142 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003134529 89 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91374 183351.0 13.3695 0.937087 6 0.000274658 293.098 1 temp/bld_plt1_08_30_1.mzML89 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00013654421 1569 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.91374 970683.0 242.88 2.04765 6 0.000579834 283.169 1 temp/skin_10_240_OF.mzML1569 1 CCMSLIB00010139352 1800 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913701 189833.0 285.111 1.17598 2 0.000488281 415.212 1 temp/bld_plt1_11_30_1.mzML1800 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00000567923 2113 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913669 240524.0 329.676 1.51911 11 0.000427246 281.247 1 temp/skin_08_30_FH.mzML2113 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010114511 2486 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913661 529250.0 397.925 5.07587 18 0.00323486 637.305 1 temp/derm_000092379.mzML2486 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00010108593 260 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913653 202694.0 40.0207 2.93993 5 0.000488281 166.086 1 temp/bld_plt2_01_240_1.mzML260 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003135625 608 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913643 90486.7 93.4014 1.25809 6 0.000366211 291.086 1 temp/skin_09_0_OF.mzML608 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010124262 2672 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913621 118592.0 409.259 7.28594 11 0.00164795 226.18 1 temp/bld_plt1_blk_02.mzML2672 1 VITAMIN K1 CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1.0 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3.0 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124262 CCMSLIB00013654421 1547 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.91362 327073.0 242.362 2.04765 6 0.000579834 283.169 1 temp/skin_04_0_OF.mzML1547 1 CCMSLIB00013654421 1556 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.913572 563050.0 242.387 1.29325 6 0.000366211 283.17 1 temp/skin_01_30_UB.mzML1556 1 CCMSLIB00006120285 97 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913568 4603040.0 14.5156 1.07541 2 0.000167847 156.077 1 temp/skin_11_360_FH.mzML97 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00005435779 1748 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913544 95933.5 274.691 4.26896 6 0.00125122 293.098 1 temp/bld_plt1_07_240_1.mzML1748 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006366909 526 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913541 83165.5 83.9127 12.2662 5 0.00357056 291.086 1 temp/skin_08_120_OF.mzML526 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010148019 1891 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913526 244001.0 294.008 0.406509 9 0.00012207 300.29 1 temp/skin_10_720_FH.mzML1891 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005738623 2351 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913525 118678.0 373.705 1.42078 9 0.000396729 279.232 1 temp/bld_plt2_01_240_1.mzML2351 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000207571 1540 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913496 51106.1 236.59 1.27065 2 0.000244141 192.138 1 temp/bld_plt2_05_90_1.mzML1540 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00010145118 1367 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913485 92148.4 211.148 0.937087 5 0.000274658 293.098 1 temp/bld_plt2_11_60_1.mzML1367 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006681219 202 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913465 275966.0 30.0533 0.174268 5 3.05176e-05 175.119 1 temp/skin_08_600_FH.mzML202 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003135625 532 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913452 90958.3 84.9169 1.36293 6 0.000396729 291.086 1 temp/skin_02_30_OF.mzML532 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013654421 1306 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.913447 314840.0 203.809 3.01759 6 0.000854492 283.169 1 temp/skin_09_60_OF.mzML1306 1 CCMSLIB00010139346 1869 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913443 2209790.0 283.886 0.146998 5 6.10352e-05 415.211 1 temp/skin_11_240_OF.mzML1869 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003136870 2614 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913437 152416.0 415.154 1.18509 11 0.000335693 283.263 1 temp/bld_plt2_10_90_1.mzML2614 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013654421 1568 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.913436 706372.0 243.136 2.90982 6 0.000823975 283.169 1 temp/skin_08_60_OF.mzML1568 1 CCMSLIB00006675278 144 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913426 479463.0 21.5001 1.29565 2 0.000335693 259.092 1 temp/skin_09_0_UB.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013654421 1579 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.913419 579841.0 242.865 1.72434 6 0.000488281 283.17 1 temp/skin_11_60_FH.mzML1579 1 CCMSLIB00005435779 989 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913395 98267.8 152.178 4.47721 6 0.00131226 293.098 1 temp/bld_plt2_02_30_1.mzML989 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1548 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.913389 588081.0 242.807 3.77199 6 0.00106812 283.169 1 temp/skin_07_60_FH.mzML1548 1 CCMSLIB00003134529 1267 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913382 94617.8 196.448 1.14533 5 0.000335693 293.098 1 temp/bld_plt2_05_120_1.mzML1267 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00006681690 220 ccms_peak/raw_data/skin_09_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913377 125475.0 32.6693 0.433235 5 7.62939e-05 176.103 1 temp/skin_09_90_OF.mzML220 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00003139605 196 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913338 27872.6 29.6588 0.842692 7 0.000152588 181.072 1 temp/bld_plt2_09_480_1.mzML196 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00010129864 2027 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913335 168098.0 316.305 0.222042 7 9.15527e-05 412.321 1 temp/skin_02_600_OF.mzML2027 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00006675278 144 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913275 633850.0 21.3597 1.64901 2 0.000427246 259.092 1 temp/skin_11_60_UB.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010125870 2605 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913272 38591.0 413.098 0.799284 6 0.000213623 267.268 1 temp/bld_plt1_01_360_1.mzML2605 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00013654421 1574 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.913272 615613.0 242.001 2.47874 6 0.000701904 283.169 1 temp/skin_09_480_UB.mzML1574 1 CCMSLIB00005435514 1494 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913262 279530.0 232.423 0.816877 18 0.000366211 448.306 1 temp/bld_plt1_01_720_1.mzML1494 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00003135625 877 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913261 65340.1 137.152 0.419362 6 0.00012207 291.086 1 temp/skin_02_90_UB.mzML877 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006675278 135 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913252 431959.0 19.7999 2.35573 2 0.000610352 259.093 1 temp/skin_05_120_OF.mzML135 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010113123 2460 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913239 118973.0 383.643 2.82963 5 0.000823975 291.196 1 temp/skin_10_600_FH.mzML2460 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00003134529 1462 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913238 95596.2 227.317 1.14533 5 0.000335693 293.098 1 temp/bld_plt2_02_120_1.mzML1462 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00010150578 149 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913235 98144.5 22.2957 0.839399 3 0.000183105 218.139 1 temp/bld_plt2_04_360_1.mzML149 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913231 242676.0 22.4512 0.423672 3 0.000106812 252.109 1 temp/skin_02_60_FH.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005736064 2468 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913226 267340.0 392.844 2.17016 11 0.000610352 281.248 1 temp/bld_plt1_11_30_1.mzML2468 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00000221719 146 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91322 152586.0 22.0799 0.586587 3 9.15527e-05 156.077 1 temp/skin_07_0_UB.mzML146 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00013655151 213 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.9132 97748.2 33.3016 2.20679 8 0.000518799 235.093 1 temp/bld_plt1_11_1440_1.mzML213 1 CCMSLIB00005435514 1483 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913198 318389.0 232.511 0.544585 18 0.000244141 448.306 1 temp/derm_000092431.mzML1483 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00006366826 867 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913196 69516.2 137.402 12.371 6 0.00360107 291.086 1 temp/skin_01_600_FH.mzML867 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00013654421 1586 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.913173 697041.0 243.611 3.66422 6 0.0010376 283.169 1 temp/skin_07_240_UB.mzML1586 1 CCMSLIB00003136956 1842 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913171 385022.0 289.98 4.79714 3 0.00280762 585.272 1 temp/bld_plt1_07_240_1.mzML1842 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003139023 293 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913163 75927.9 45.3254 2.00874 6 0.000411987 205.097 1 temp/bld_plt2_01_240_1.mzML293 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913151 643620.0 20.9603 1.29565 2 0.000335693 259.092 1 temp/skin_01_600_UB.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00004719177 151 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91315 185622.0 22.2645 1.02892 2 0.000259399 252.109 1 temp/skin_05_30_OF.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00005738623 2344 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91314 244863.0 373.767 0.765038 10 0.000213623 279.232 1 temp/bld_plt2_04_720_1.mzML2344 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005726302 1601 ccms_peak/raw_data/diphen_calcurve_250ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913114 51399.7 237.179 1.74715 3 0.000335693 192.138 1 temp/diphen_calcurve_250ngmL_3.mzML1601 1 Massbank:UF417604 DEET|Diethyltoluamide|N,N-Diethyl-3-methylbenzamide ESI Hybrid FT Isolated Massbank Massbank M+H 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC=CC(C)=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726302 CCMSLIB00013654421 1602 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.913093 625898.0 243.951 4.09531 6 0.00115967 283.169 1 temp/skin_03_60_OF.mzML1602 1 CCMSLIB00006679518 276 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913083 63200.8 42.7393 1.33916 5 0.000274658 205.097 1 temp/bld_plt1_08_30_1.mzML276 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00000221217 906 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913082 74991.0 138.614 3.6694 4 0.00106812 291.086 1 temp/skin_03_120_OF.mzML906 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00004719177 152 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913076 261130.0 22.5029 0.786819 2 0.000198364 252.109 1 temp/skin_10_0_FH.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00005435779 784 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913006 113302.0 119.937 4.37309 7 0.00128174 293.098 1 temp/bld_plt2_trep_10_120_T1.mzML784 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010145118 1082 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.913006 93969.4 167.445 1.14533 5 0.000335693 293.098 1 temp/bld_plt2_02_30_1.mzML1082 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000221217 899 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912999 69786.5 137.438 1.5726 4 0.000457764 291.087 1 temp/skin_03_60_UB.mzML899 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010113123 2491 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912986 97076.9 389.453 2.20082 5 0.000640869 291.196 1 temp/skin_07_1440_OF.mzML2491 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00005758428 878 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912976 88404.4 138.301 1.88712 4 0.000549316 291.086 1 temp/skin_02_0_FH.mzML878 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00003140041 133 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912974 32724.6 19.804 2.06509 7 0.000671387 325.113 1 temp/skin_04_240_OF.mzML133 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00005435779 1351 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91297 101508.0 211.657 4.58133 6 0.00134277 293.098 1 temp/bld_plt2_03_720_1.mzML1351 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005738623 2360 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912934 205981.0 373.818 0.437164 10 0.00012207 279.232 1 temp/bld_plt2_04_1440_1.mzML2360 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006678666 300 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912922 77516.8 45.8082 1.33916 5 0.000274658 205.097 1 temp/skin_01_120_FH.mzML300 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00000223091 497 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912903 81420.3 76.8468 2.30648 4 0.000671387 291.086 1 temp/skin_02_1440_UB.mzML497 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00005464298 139 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912872 69815.3 20.7208 0.293293 5 4.57764e-05 156.077 1 temp/skin_10_1440_OF.mzML139 1 HISTIDINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 156.077 155.069 1.0 71-00-1 N[C@@H](CC1=CNC=N1)C(O)=O """InChI=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""" 1.0 Positive GNPS-MSMLS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464298 CCMSLIB00003135796 952 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912866 89345.1 140.486 1.01338 4 0.000274658 271.032 1 temp/bld_plt2_trep_07_120_T1.mzML952 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006675278 137 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912858 371839.0 20.0433 1.29565 2 0.000335693 259.092 1 temp/skin_07_600_UB.mzML137 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00000567923 2338 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912857 151969.0 370.506 2.7127 11 0.000762939 281.248 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML2338 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013654421 1553 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.912844 664308.0 243.079 1.5088 6 0.000427246 283.17 1 temp/skin_07_90_FH.mzML1553 1 CCMSLIB00005738623 2060 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912842 423548.0 318.953 0.327873 10 9.15527e-05 279.232 1 temp/skin_10_1440_FH.mzML2060 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000221217 870 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91284 74158.8 137.076 1.99196 4 0.000579834 291.086 1 temp/skin_01_1440_UB.mzML870 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00004694538 453 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912836 60194.0 69.6234 64.3542 6 0.0131989 205.084 1 temp/skin_04_0_UB.mzML453 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003135796 920 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912822 57243.4 138.012 0.562988 3 0.000152588 271.032 1 temp/bld_plt1_blk_05.mzML920 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010145118 1364 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91282 84375.5 211.985 1.04121 5 0.000305176 293.098 1 temp/bld_plt2_04_360_1.mzML1364 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003138424 2015 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912817 127973.0 313.561 29.5858 3 0.00900269 304.3 1 temp/skin_09_90_UB.mzML2015 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013654560 1430 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.912802 155430.0 224.506 1.06106 3 0.000366211 345.137 1 temp/bld_plt1_03_360_1.mzML1430 1 CCMSLIB00010125870 2627 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912786 54787.4 419.112 0.456734 6 0.00012207 267.268 1 temp/derm_000092433.mzML2627 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010145118 1176 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912784 76689.2 182.037 0.832966 5 0.000244141 293.098 1 temp/bld_plt2_08_09_1.mzML1176 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912782 167369.0 22.5289 0.544721 3 0.000137329 252.109 1 temp/skin_08_360_FH.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013655151 226 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.912755 96729.7 34.3481 2.20679 7 0.000518799 235.093 1 temp/bld_plt1_07_1440_1.mzML226 1 CCMSLIB00003135796 918 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912736 75012.0 137.519 0.337793 3 9.15527e-05 271.032 1 temp/derm_000092380.mzML918 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679518 282 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912719 74778.8 43.3093 1.11597 6 0.000228882 205.097 1 temp/skin_05_60_UB.mzML282 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010139352 1795 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912712 149742.0 285.337 1.61698 2 0.000671387 415.212 1 temp/bld_plt2_08_360_1.mzML1795 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006356283 1695 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912708 91573.3 262.395 83.258 2 0.01474 177.055 1 temp/skin_10_1440_OF.mzML1695 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006678577 163 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912705 41000.9 24.7808 1.42031 3 0.000289917 204.123 1 temp/bld_plt2_07_90_1.mzML163 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00010114511 2507 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912705 1240440.0 396.347 4.3097 22 0.00274658 637.305 1 temp/derm_000092388.mzML2507 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00004719177 149 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912694 298678.0 22.2709 0.0605246 2 1.52588e-05 252.109 1 temp/skin_02_90_FH.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00005435779 1197 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912693 93495.1 182.927 4.78957 6 0.00140381 293.098 1 temp/bld_plt2_11_240_1.mzML1197 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136956 1836 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912685 314722.0 289.843 4.27571 4 0.00250244 585.271 1 temp/bld_plt2_05_120_1.mzML1836 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005738623 2092 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912682 807940.0 319.877 0.327873 9 9.15527e-05 279.232 1 temp/skin_04_600_FH.mzML2092 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719177 153 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912669 144643.0 22.4643 0.484197 2 0.00012207 252.109 1 temp/skin_07_60_OF.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00006678966 116 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912657 47393.7 17.2207 0.827643 3 0.000213623 258.11 1 temp/derm_000092421.mzML116 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00003136765 2611 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91265 199488.0 413.994 1.5083 12 0.000427246 283.263 1 temp/bld_plt2_05_0_1.mzML2611 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00006120285 216 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912598 44811.7 33.9286 0.977645 2 0.000152588 156.077 1 temp/bld_plt1_10_120_1.mzML216 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00006675278 142 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912569 759115.0 20.698 2.00237 2 0.000518799 259.093 1 temp/skin_07_360_FH.mzML142 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912561 517242.0 21.3571 1.7668 2 0.000457764 259.092 1 temp/skin_10_360_OF.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006681690 233 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912538 89922.4 34.8094 0.173294 5 3.05176e-05 176.103 1 temp/skin_07_720_OF.mzML233 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00013655151 115 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.912519 180205.0 17.4013 0.973584 7 0.000228882 235.092 1 temp/bld_plt1_01_360_1.mzML115 1 CCMSLIB00006366909 871 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912518 70289.0 137.257 12.4758 5 0.00363159 291.086 1 temp/skin_02_90_FH.mzML871 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010113123 2481 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912482 93730.8 388.15 0.838409 5 0.000244141 291.195 1 temp/skin_08_0_OF.mzML2481 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00010139352 1868 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912456 2183210.0 282.936 1.32298 4 0.000549316 415.211 1 temp/skin_11_1440_UB.mzML1868 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135796 939 ccms_peak/raw_data/skin_blank_25.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912453 61836.0 138.58 0.675586 4 0.000183105 271.032 1 temp/skin_blank_25.mzML939 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435779 1192 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912447 98110.2 184.173 4.58133 6 0.00134277 293.098 1 temp/bld_plt2_02_1440_1.mzML1192 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004719178 152 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912416 211678.0 22.4221 1.63416 3 0.000411987 252.109 1 temp/skin_08_720_UB.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00000221670 320 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9124 37641.0 48.397 0.259941 4 4.57764e-05 176.103 1 temp/skin_03_360_UB.mzML320 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912399 402433.0 21.3763 1.06008 2 0.000274658 259.092 1 temp/skin_03_1440_OF.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00000221371 91 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912394 3734220.0 13.6776 2.43957 4 0.000366211 150.113 1 temp/skin_10_240_OF.mzML91 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00003135259 2772 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912384 60958.6 436.004 6.5368 2 0.00137329 210.087 1 temp/derm_000092453.mzML2772 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006675278 134 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912372 553508.0 19.77 2.00237 2 0.000518799 259.093 1 temp/skin_04_360_UB.mzML134 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010129864 2045 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912372 176992.0 314.014 1.77634 5 0.000732422 412.322 1 temp/skin_09_0_OF.mzML2045 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00004719178 143 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912366 212437.0 21.5535 0.302623 3 7.62939e-05 252.109 1 temp/skin_08_0_OF.mzML143 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003134732 2367 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91234 97349.3 365.32 1.82929 7 0.000549316 300.29 1 temp/skin_04_240_UB.mzML2367 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 1.0 544310 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) 3.0 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 CCMSLIB00010114511 2507 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91233 1200340.0 396.079 4.69279 21 0.00299072 637.305 1 temp/derm_000092374.mzML2507 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00006675282 143 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912318 632117.0 21.2541 1.53123 2 0.000396729 259.092 1 temp/skin_08_360_UB.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00006356283 1745 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912295 56876.0 262.443 83.8613 2 0.0148468 177.055 1 temp/bld_plt2_blk_02.mzML1745 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003136765 2626 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912292 117869.0 415.103 0.969623 12 0.000274658 283.263 1 temp/bld_plt2_04_90_1.mzML2626 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00000567923 2571 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912291 72789.9 397.136 2.17016 11 0.000610352 281.248 1 temp/skin_05_600_FH.mzML2571 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010113123 2490 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912284 75979.2 386.584 1.67682 5 0.000488281 291.195 1 temp/skin_10_1440_FH.mzML2490 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00004719178 150 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912279 195871.0 21.9201 1.14997 3 0.000289917 252.109 1 temp/skin_09_360_UB.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00013654421 1570 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.912271 642029.0 243.865 2.47874 6 0.000701904 283.169 1 temp/skin_09_600_UB.mzML1570 1 CCMSLIB00003135816 155 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912259 133149.0 22.8115 0.682964 2 0.000183105 268.104 1 temp/skin_07_360_FH.mzML155 1 Spectral Match to Adenosine from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.104 267.097 1.0 58617 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 3.0 Positive GNPS-NIST14-MATCHES 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135816 CCMSLIB00010113123 2518 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912258 66594.8 388.98 1.78162 5 0.000518799 291.196 1 temp/skin_10_480_OF.mzML2518 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00005738623 2066 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912256 346711.0 319.64 0.874329 10 0.000244141 279.232 1 temp/skin_10_1440_UB.mzML2066 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1563 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.91224 531811.0 243.761 3.12537 6 0.00088501 283.169 1 temp/skin_09_90_UB.mzML1563 1 CCMSLIB00006366909 595 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912193 86560.8 92.8549 12.5807 5 0.00366211 291.086 1 temp/skin_09_480_OF.mzML595 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005435780 205 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912182 96812.9 31.7449 2.80885 9 0.00088501 315.08 1 temp/bld_plt1_04_60_1.mzML205 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006684613 102 ccms_peak/raw_data/skin_blank_17.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912167 97344.3 15.5317 0.508414 5 0.000183105 360.15 1 temp/skin_blank_17.mzML102 1 LACTULOSE ESI qTof isolated MoNA MoNA:MoNA036769 M+NH4 360.15 0.0 1.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO)O[C@](CO)([C@H]2O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1""" 3.0 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684613 CCMSLIB00003135796 961 ccms_peak/raw_data/skin_blank_18.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912156 101436.0 142.055 0.225195 4 6.10352e-05 271.032 1 temp/skin_blank_18.mzML961 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003136956 1854 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91215 165970.0 288.99 3.23286 2 0.00189209 585.271 1 temp/bld_plt2_04_90_1.mzML1854 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010129864 2066 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912137 105884.0 319.405 1.5543 6 0.000640869 412.322 1 temp/skin_02_240_OF.mzML2066 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00005463897 1846 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912056 158242.0 292.594 0.5125 14 0.000183105 357.279 1 temp/bld_plt2_05_30_1.mzML1846 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00006679469 516 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91205 64711.0 79.2918 1.52532 2 0.000274658 180.066 1 temp/bld_plt2_05_30_1.mzML516 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00005435513 1494 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912047 108402.0 232.708 1.0471 15 0.000488281 466.316 1 temp/bld_plt2_04_1440_1.mzML1494 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00010141355 2125 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912045 120533.0 326.825 0.0980755 2 3.05176e-05 311.164 1 temp/skin_08_720_OF.mzML2125 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00010135391 199 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912043 128389.0 29.4604 0.74022 6 0.000152588 206.139 1 temp/skin_05_0_UB.mzML199 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00006366909 916 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91204 79231.8 141.561 11.8468 5 0.00344849 291.087 1 temp/skin_09_0_OF.mzML916 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010149160 2242 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912028 231313.0 347.848 0.304938 8 0.000183105 600.468 1 temp/skin_02_1440_OF.mzML2242 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003137232 107 ccms_peak/raw_data/derm_000092429.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912015 126623.0 15.7071 7.12323 6 0.001297 182.081 1 temp/derm_000092429.mzML107 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00013655151 216 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.912002 86426.3 33.6977 2.46641 7 0.000579834 235.093 1 temp/bld_plt1_02_0_1.mzML216 1 CCMSLIB00003136956 1846 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912002 275482.0 289.601 3.85857 3 0.0022583 585.271 1 temp/bld_plt2_03_60_1.mzML1846 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00000221217 906 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.912002 56590.1 139.961 2.51616 4 0.000732422 291.086 1 temp/skin_07_240_UB.mzML906 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00004719178 149 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911974 239120.0 22.2 0.121049 3 3.05176e-05 252.109 1 temp/skin_08_30_FH.mzML149 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010122949 160 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911973 200160.0 23.8839 1.48044 7 0.000305176 206.139 1 temp/skin_04_0_FH.mzML160 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00003139975 164 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911924 56610.7 23.8369 15.7631 8 0.0032959 209.092 1 temp/bld_plt2_03_120_1.mzML164 1 Spectral Match to L-Kynurenine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 209.089 208.214 1.0 2922830 1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139975 CCMSLIB00003134732 2343 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911888 97787.4 362.651 2.43906 7 0.000732422 300.29 1 temp/skin_07_720_OF.mzML2343 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 1.0 544310 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) 3.0 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 CCMSLIB00000221371 217 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911874 93871.5 32.7014 2.54122 4 0.00038147 150.113 1 temp/skin_10_600_UB.mzML217 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010149714 1549 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91186 57749.7 237.653 0.0794157 3 1.52588e-05 192.138 1 temp/skin_05_240_UB.mzML1549 1 Diethyltoluamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 192.138 191.131 1.0 CCN(CC)C(=O)c1cccc(C)c1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" MMOXZBCLCQITDF-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010149714 CCMSLIB00000207571 1578 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911854 57295.1 236.542 2.46189 2 0.000473022 192.138 1 temp/bld_plt1_trep_07_120_T1.mzML1578 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00003142438 405 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911842 188415.0 62.4844 1.17977 4 0.000213623 181.072 1 temp/bld_plt2_trep_09_120_T2.mzML405 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00013654421 1577 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.911806 338773.0 242.668 1.83211 6 0.000518799 283.169 1 temp/skin_04_360_FH.mzML1577 1 CCMSLIB00013654421 1562 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.9118 261556.0 242.964 2.2632 6 0.000640869 283.169 1 temp/skin_07_90_OF.mzML1562 1 CCMSLIB00010139346 1817 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911797 171212.0 284.993 1.39648 4 0.000579834 415.212 1 temp/bld_plt1_10_600_1.mzML1817 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00003135294 1162 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911781 351980.0 179.618 4.10228 6 0.000701904 171.102 1 temp/derm_000092431.mzML1162 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006366826 909 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911766 80138.4 138.488 13.1049 6 0.0038147 291.086 1 temp/skin_05_600_UB.mzML909 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00003135625 660 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911764 102481.0 104.759 0.629043 6 0.000183105 291.086 1 temp/skin_09_90_UB.mzML660 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013654421 1555 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.911761 492176.0 242.992 0.646627 6 0.000183105 283.17 1 temp/skin_01_720_FH.mzML1555 1 CCMSLIB00005435779 1640 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911748 107726.0 257.842 3.85248 5 0.00112915 293.098 1 temp/bld_plt1_09_600_1.mzML1640 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00004719177 151 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911744 117479.0 22.788 0.242098 2 6.10352e-05 252.109 1 temp/skin_04_30_OF.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00000207571 1611 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911741 42214.4 236.859 1.74715 2 0.000335693 192.138 1 temp/diphen_calcurve_25ngmL_2_2.mzML1611 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00013654421 1566 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.911727 519422.0 242.428 1.5088 6 0.000427246 283.17 1 temp/skin_10_1440_UB.mzML1566 1 CCMSLIB00010125664 2234 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911704 41616.3 346.215 1.38061 9 0.000366211 265.253 1 temp/skin_07_360_FH.mzML2234 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010150578 156 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9117 109989.0 22.4482 1.399 3 0.000305176 218.139 1 temp/bld_plt2_03_120_1.mzML156 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003137324 116 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911699 150732.0 17.2098 2.44723 5 0.000396729 162.113 1 temp/derm_000092451.mzML116 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00010145118 1573 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911698 39121.7 244.223 0.832966 3 0.000244141 293.098 1 temp/bld_plt2_04_120_1.mzML1573 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010139352 1846 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911687 1653660.0 283.595 1.39648 4 0.000579834 415.211 1 temp/skin_05_1440_UB.mzML1846 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003138424 2044 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911682 94455.9 316.058 29.3852 3 0.00894165 304.3 1 temp/skin_04_240_OF.mzML2044 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00004719177 155 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911656 163994.0 22.8652 0.242098 2 6.10352e-05 252.109 1 temp/skin_04_360_UB.mzML155 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003138424 2043 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911652 128823.0 313.992 28.7835 3 0.00875854 304.3 1 temp/skin_07_0_UB.mzML2043 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010145053 158 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91161 57861.7 23.5283 0.269126 6 4.57764e-05 170.092 1 temp/bld_plt1_09_120_1.mzML158 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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:CCMSLIB00010145053 CCMSLIB00005726321 1352 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911573 959485.0 211.157 1.27864 3 0.000213623 167.07 1 temp/skin_07_30_UB.mzML1352 1 Massbank:UF423301 Ethylparaben|4-Hydroxybenzoate-ethyl ESI Hybrid FT Isolated Massbank Massbank M+H 167.07 0.0 1.0 121-58-4 CCOC(=O)C1=CC=C(O)C=C1 1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 Positive MASSBANK 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726321 CCMSLIB00013654421 1572 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.91157 510576.0 243.128 3.77199 6 0.00106812 283.169 1 temp/skin_07_600_UB.mzML1572 1 CCMSLIB00005435514 1487 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911567 292541.0 232.986 1.22532 15 0.000549316 448.305 1 temp/derm_000092451.mzML1487 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00010152594 2123 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91156 91336.3 339.048 6.23122 2 0.0017395 279.157 1 temp/bld_plt1_04_240_1.mzML2123 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135969 1169 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911551 186456.0 179.849 2.14031 6 0.000366211 171.102 1 temp/derm_000092453.mzML1169 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135969 CCMSLIB00005883630 146 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911535 127572.0 21.6223 1.80539 5 0.000305176 169.036 1 temp/bld_plt2_10_90_1.mzML146 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010129864 2051 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911534 177898.0 315.939 0.962184 5 0.000396729 412.321 1 temp/skin_08_600_FH.mzML2051 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00013654421 1560 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.911501 719360.0 243.467 4.20308 6 0.00119019 283.169 1 temp/skin_07_480_FH.mzML1560 1 CCMSLIB00003136025 2074 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911453 138065.0 315.627 3.30949 3 0.00100708 304.3 1 temp/skin_03_0_UB.mzML2074 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00000223785 1340 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911451 138541.0 205.818 0.11913 2 3.05176e-05 256.17 1 temp/skin_05_720_UB.mzML1340 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00005463880 1872 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911448 141036.0 292.822 0.25625 15 9.15527e-05 357.279 1 temp/bld_plt2_03_1440_1.mzML1872 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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) 1.0 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00003138424 2077 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911443 56652.7 313.688 30.4884 3 0.00927734 304.3 1 temp/bld_plt1_blk_04.mzML2077 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00000207579 1539 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911437 77291.0 237.499 1.35007 3 0.000259399 192.138 1 temp/skin_04_480_OF.mzML1539 1 Massbank:EA021309 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207579 CCMSLIB00005883947 463 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91139 47769.2 71.1947 64.503 5 0.0132294 205.084 1 temp/skin_08_600_FH.mzML463 1 D-TRYPTOPHAN - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883947 CCMSLIB00013654421 1594 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.911388 235659.0 244.716 3.34091 6 0.000946045 283.169 1 temp/skin_09_90_FH.mzML1594 1 CCMSLIB00013654421 1549 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.911367 484257.0 242.253 2.2632 6 0.000640869 283.169 1 temp/skin_02_120_UB.mzML1549 1 CCMSLIB00010149160 2262 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911346 329140.0 348.55 0.711522 9 0.000427246 600.468 1 temp/skin_08_720_OF.mzML2262 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010114338 2245 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91133 74453.8 344.894 1.49566 9 0.000396729 265.253 1 temp/skin_07_240_UB.mzML2245 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911328 1674420.0 21.1428 0.235573 2 6.10352e-05 259.092 1 temp/skin_03_240_UB.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013655151 217 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.911302 72193.9 33.0769 3.11547 6 0.000732422 235.093 1 temp/bld_plt1_trep_10_120_T2.mzML217 1 CCMSLIB00006366909 912 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911298 67780.2 138.576 12.371 5 0.00360107 291.086 1 temp/skin_11_480_FH.mzML912 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006675278 135 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91129 308431.0 19.8925 1.88459 2 0.000488281 259.092 1 temp/skin_05_600_UB.mzML135 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005464034 129 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911264 157320.0 18.7292 1.00349 6 0.000152588 152.057 1 temp/skin_07_360_UB.mzML129 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00006679469 619 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911262 65381.7 97.4927 2.03376 2 0.000366211 180.066 1 temp/bld_plt1_03_90_1.mzML619 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00005883630 141 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911253 136469.0 21.1912 1.53458 5 0.000259399 169.036 1 temp/bld_plt2_07_90_1.mzML141 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010145118 1731 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911194 103461.0 271.654 0.208242 5 6.10352e-05 293.098 1 temp/bld_plt1_03_480_1.mzML1731 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005766542 1597 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911175 701823.0 252.174 8.20097 5 0.00228882 279.093 1 temp/bld_plt2_08_09_1.mzML1597 1 Massbank:LU130903 Sulfamethazine|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide ESI Hybrid FT Isolated Massbank Massbank M+H 279.091 0.0 1.0 57-68-1 CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 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) 3.0 Positive MASSBANK 279.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14N4O2S ASWVTGNCAZCNNR-UHFFFAOYSA-N ASWVTGNCAZCNNR Benzenoids Benzene and substituted derivatives Benzenesulfonamides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766542 CCMSLIB00005435780 229 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911169 105001.0 34.3931 2.51828 8 0.000793457 315.08 1 temp/bld_plt1_03_360_1.mzML229 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010145118 1627 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911166 92173.2 256.784 0.416483 3 0.00012207 293.098 1 temp/bld_plt1_05_1440_1.mzML1627 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654799 1246 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.911159 77725.9 195.279 5.31016 8 0.00180054 339.076 1 temp/derm_000092451.mzML1246 1 CCMSLIB00010148019 1911 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911155 139554.0 295.038 0.406509 9 0.00012207 300.29 1 temp/skin_02_360_FH.mzML1911 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003138424 1986 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911122 88861.9 311.887 29.5858 3 0.00900269 304.3 1 temp/derm_000092384.mzML1986 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010135391 187 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911117 123857.0 27.4198 0.518154 6 0.000106812 206.139 1 temp/skin_01_600_OF.mzML187 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00006678666 296 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911115 70432.1 45.4338 0.967173 5 0.000198364 205.097 1 temp/skin_01_240_UB.mzML296 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00010125664 2214 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911103 65895.8 343.799 0.805356 10 0.000213623 265.253 1 temp/skin_08_240_FH.mzML2214 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00003135796 936 ccms_peak/raw_data/skin_blank_10.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911102 81675.9 138.104 0.675586 3 0.000183105 271.032 1 temp/skin_blank_10.mzML936 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006675278 133 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911093 184786.0 19.6848 2.47352 2 0.000640869 259.093 1 temp/skin_04_60_OF.mzML133 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003138424 1984 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911079 53690.4 313.019 30.4884 3 0.00927734 304.3 1 temp/bld_plt2_02_720_1.mzML1984 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135796 918 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911075 100832.0 139.509 0.900782 4 0.000244141 271.032 1 temp/bld_plt2_11_60_1.mzML918 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134529 1569 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911074 94245.3 243.145 0.312362 6 9.15527e-05 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML1569 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00010145118 1373 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911072 76927.3 215.15 1.24945 4 0.000366211 293.098 1 temp/bld_plt2_10_30_1.mzML1373 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010152594 2132 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911057 225923.0 339.291 0.437279 2 0.00012207 279.159 1 temp/bld_plt2_08_09_1.mzML2132 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005738623 2053 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911038 232570.0 318.658 0.546456 10 0.000152588 279.232 1 temp/skin_07_240_OF.mzML2053 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006119730 127 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911017 107557.0 18.7385 2.27655 2 0.000610352 268.103 1 temp/skin_09_90_UB.mzML127 1 Adenosine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 268.104 0.0 1.0 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N 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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 268.104 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-KQYNXXCUSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006119730 CCMSLIB00005877199 1229 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911006 168505.0 191.273 2.62691 3 0.00109863 418.223 1 temp/bld_plt2_trep_07_120_T2.mzML1229 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00006120285 95 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911001 3181000.0 14.2481 1.3687 2 0.000213623 156.077 1 temp/skin_01_90_FH.mzML95 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00010145118 1757 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.911 90571.7 277.246 0.208242 5 6.10352e-05 293.098 1 temp/bld_plt1_05_60_1.mzML1757 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136069 161 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910988 69947.2 23.5656 1.45953 8 0.000305176 209.092 1 temp/bld_plt1_05_60_1.mzML161 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00006681690 242 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910978 78876.2 36.3391 1.38635 5 0.000244141 176.103 1 temp/skin_07_120_OF.mzML242 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00005435513 1489 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910973 198989.0 232.5 1.89788 16 0.00088501 466.317 1 temp/bld_plt1_07_240_1.mzML1489 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00005435779 695 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910952 129727.0 106.045 4.16484 7 0.0012207 293.098 1 temp/bld_plt2_trep_09_120_T2.mzML695 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010148019 1924 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910945 86629.3 294.721 0.609763 9 0.000183105 300.29 1 temp/skin_02_720_UB.mzML1924 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005463870 825 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910901 91389.5 129.735 2.53036 2 0.000595093 235.18 1 temp/skin_02_600_FH.mzML825 1 Lidocaine LC-ESI Orbitrap Crude Pieter C. Dorrestein A. Jarmusch M+H 235.181 0.0 1.0 137-58-6 CCN(CC)CC(=O)NC1=C(C=CC=C1C)C InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) 3.0 Positive GNPS-LIBRARY 235.181 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H22N2O NNJVILVZKWQKPM-UHFFFAOYSA-N NNJVILVZKWQKPM Benzenoids Benzene and substituted derivatives Xylenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463870 CCMSLIB00013654421 1562 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.91089 623673.0 243.321 2.15542 6 0.000610352 283.169 1 temp/skin_09_360_UB.mzML1562 1 CCMSLIB00003137206 132 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910871 66522.7 19.2238 0.762622 7 0.000274658 360.15 1 temp/skin_05_600_FH.mzML132 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Piel, Dittmann Data deposited by eriche M+NH4 360.15 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.15 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:CCMSLIB00003137206 CCMSLIB00005435779 1628 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910859 116101.0 256.537 2.60303 6 0.000762939 293.098 1 temp/bld_plt1_01_60_1.mzML1628 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1566 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.910839 389825.0 243.246 3.44868 6 0.000976562 283.169 1 temp/skin_07_0_OF.mzML1566 1 CCMSLIB00010144922 1828 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91083 113673.0 284.145 0.57526 9 0.000183105 318.3 1 temp/skin_02_1440_FH.mzML1828 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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 CCMSLIB00003136870 2211 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910826 53809.4 344.589 1.61604 9 0.000457764 283.263 1 temp/bld_plt2_trep_10_120_T1.mzML2211 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003134732 2321 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910821 77067.8 362.531 2.43906 6 0.000732422 300.29 1 temp/skin_10_0_FH.mzML2321 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 1.0 544310 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) 3.0 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 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910806 188539.0 22.1628 0.181574 3 4.57764e-05 252.109 1 temp/skin_09_90_UB.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010152595 2149 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9108 106438.0 340.773 0.983877 3 0.000274658 279.159 1 temp/bld_plt1_09_1440_1.mzML2149 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152595 CCMSLIB00006678666 285 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910779 65372.6 43.5816 0.818377 4 0.000167847 205.097 1 temp/bld_plt1_07_120_1.mzML285 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00005738623 2331 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910776 258582.0 373.31 1.09291 9 0.000305176 279.232 1 temp/bld_plt1_trep_07_120_T3.mzML2331 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010150578 154 ccms_peak/raw_data/bld_plt2_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91077 64748.5 23.1503 0.5596 3 0.00012207 218.139 1 temp/bld_plt2_trep_07_120_T3.mzML154 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010150578 152 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910765 122349.0 22.9632 0.4197 3 9.15527e-05 218.139 1 temp/bld_plt1_11_90_1.mzML152 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910753 226639.0 22.1511 0.181574 3 4.57764e-05 252.109 1 temp/skin_10_600_OF.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00000207571 1510 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910717 37186.3 238.338 0.873574 2 0.000167847 192.138 1 temp/bld_plt2_10_30_1.mzML1510 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00003138556 2363 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910714 57042.1 365.191 1.72767 6 0.000518799 300.29 1 temp/skin_05_120_UB.mzML2363 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00000221217 336 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910709 16919.5 52.94 3.77424 3 0.00109863 291.086 1 temp/skin_01_360_OF.mzML336 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006679469 536 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910699 50631.5 82.906 1.35584 2 0.000244141 180.066 1 temp/bld_plt1_07_240_1.mzML536 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003134544 1332 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910688 98567.4 206.348 2.8567 16 0.0010376 363.217 1 temp/bld_plt2_03_60_1.mzML1332 1 Spectral Match to Hydrocortisone from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 363.216 0.0 1.0 50237 3.0 Positive GNPS-NIST14-MATCHES 363.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134544 CCMSLIB00013654421 1557 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.910645 459886.0 242.277 56.9032 6 0.0161133 283.154 1 temp/skin_02_120_FH.mzML1557 1 CCMSLIB00010139352 1808 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910635 123861.0 285.201 1.39648 2 0.000579834 415.212 1 temp/bld_plt1_03_90_1.mzML1808 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005738623 2068 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910609 319040.0 320.63 0.109291 9 3.05176e-05 279.232 1 temp/skin_08_90_OF.mzML2068 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139346 1869 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910599 2571580.0 283.896 0.293996 5 0.00012207 415.211 1 temp/skin_11_360_OF.mzML1869 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00005435779 1465 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91056 90908.7 228.227 3.01951 6 0.00088501 293.098 1 temp/bld_plt2_11_360_1.mzML1465 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134529 210 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910557 92453.4 31.7475 0.520604 5 0.000152588 293.098 1 temp/bld_plt2_blk_05.mzML210 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003135796 904 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910551 113055.0 138.404 0.788184 4 0.000213623 271.032 1 temp/bld_plt1_11_0_1.mzML904 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006681690 215 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910534 64253.6 32.2838 0.346588 5 6.10352e-05 176.103 1 temp/skin_07_60_OF.mzML215 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00006679139 294 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910528 54772.0 44.703 0.779823 6 0.000137329 176.103 1 temp/skin_05_360_UB.mzML294 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00003142438 393 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910509 175138.0 60.7582 0.0842692 4 1.52588e-05 181.072 1 temp/bld_plt2_10_240_1.mzML393 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00003134529 1478 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910492 88648.1 230.295 1.66593 6 0.000488281 293.098 1 temp/bld_plt2_09_30_1.mzML1478 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003134732 2324 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910464 58791.8 363.067 2.43906 6 0.000732422 300.29 1 temp/skin_07_30_OF.mzML2324 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 1.0 544310 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) 3.0 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 CCMSLIB00005435779 1173 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910459 99418.1 180.577 4.37309 6 0.00128174 293.098 1 temp/bld_plt2_07_720_1.mzML1173 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010145118 1763 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910428 64597.5 273.569 0.937087 5 0.000274658 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML1763 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005877199 1247 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910419 152039.0 191.555 2.77285 4 0.00115967 418.223 1 temp/bld_plt2_trep_10_120_T1.mzML1247 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00003136574 1612 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910401 437884.0 253.429 0.899322 15 0.000335693 373.274 1 temp/bld_plt2_07_480_1.mzML1612 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 373.274 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136574 CCMSLIB00006356283 1674 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910377 64484.3 263.012 84.4646 2 0.0149536 177.055 1 temp/bld_plt2_02_360_1.mzML1674 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00013654421 1573 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.910375 426794.0 242.709 2.69428 6 0.000762939 283.169 1 temp/skin_05_1440_OF.mzML1573 1 CCMSLIB00013654421 1573 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.91036 564808.0 242.404 3.01759 6 0.000854492 283.169 1 temp/skin_09_60_FH.mzML1573 1 CCMSLIB00013655151 214 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.910335 84137.8 33.0306 2.3366 7 0.000549316 235.093 1 temp/bld_plt1_trep_07_120_T2.mzML214 1 CCMSLIB00003134732 2330 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910329 80361.8 364.233 2.54068 6 0.000762939 300.29 1 temp/skin_07_1440_UB.mzML2330 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 1.0 544310 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) 3.0 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 CCMSLIB00006675278 142 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910322 430122.0 21.3288 1.64901 2 0.000427246 259.092 1 temp/skin_10_600_UB.mzML142 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013655151 219 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.910312 101162.0 33.5644 2.3366 7 0.000549316 235.093 1 temp/bld_plt1_07_30_1.mzML219 1 CCMSLIB00004719177 155 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910285 116404.0 22.8912 0.121049 2 3.05176e-05 252.109 1 temp/skin_09_90_FH.mzML155 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003134529 1006 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910275 116183.0 152.291 0.624724 6 0.000183105 293.098 1 temp/bld_plt2_05_90_1.mzML1006 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00010150578 151 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910261 86525.0 22.757 1.18915 3 0.000259399 218.139 1 temp/bld_plt1_11_1440_1.mzML151 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006679469 539 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910254 48935.4 82.4093 1.01688 2 0.000183105 180.066 1 temp/bld_plt2_04_1440_1.mzML539 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003139536 1493 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910202 147651.0 232.929 0.65444 13 0.000305176 466.316 1 temp/bld_plt2_10_240_1.mzML1493 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00004719178 148 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910177 201401.0 21.6087 0.0605246 3 1.52588e-05 252.109 1 temp/skin_07_720_FH.mzML148 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003136025 1970 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910169 93057.3 312.936 2.70776 3 0.000823975 304.3 1 temp/bld_plt1_10_1440_1.mzML1970 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010149160 2226 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910168 367436.0 347.581 0.0 9 0.0 600.468 1 temp/skin_08_1440_UB.mzML2226 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910165 460179.0 21.3252 1.88459 2 0.000488281 259.092 1 temp/skin_08_360_FH.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010139352 1906 ccms_peak/raw_data/skin_blank_20.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910147 89847.5 281.555 1.32298 2 0.000549316 415.212 1 temp/skin_blank_20.mzML1906 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005738623 2039 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910139 275375.0 318.43 0.109291 10 3.05176e-05 279.232 1 temp/skin_02_0_UB.mzML2039 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010152594 2170 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910136 117637.0 340.379 3.60755 2 0.00100708 279.158 1 temp/bld_plt2_04_90_1.mzML2170 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005435779 1538 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910128 111643.0 242.845 3.64424 5 0.00106812 293.098 1 temp/bld_plt1_02_0_1.mzML1538 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435779 788 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910112 128360.0 120.221 3.85248 6 0.00112915 293.098 1 temp/bld_plt2_03_1440_1.mzML788 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1587 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.910108 352070.0 244.511 3.01759 6 0.000854492 283.169 1 temp/skin_01_120_OF.mzML1587 1 CCMSLIB00005738623 2049 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910106 367510.0 319.62 0.218582 9 6.10352e-05 279.232 1 temp/skin_07_1440_UB.mzML2049 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1597 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.910105 486130.0 245.096 2.47874 6 0.000701904 283.169 1 temp/skin_11_360_UB.mzML1597 1 CCMSLIB00010152594 2244 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9101 98576.5 339.918 0.874557 3 0.000244141 279.159 1 temp/bld_plt2_blk_03.mzML2244 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1578 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.91008 501265.0 242.533 1.93988 6 0.000549316 283.169 1 temp/skin_04_720_UB.mzML1578 1 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91007 460315.0 21.4705 1.53123 2 0.000396729 259.092 1 temp/skin_11_1440_OF.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003138424 2046 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.91005 103700.0 312.428 30.7893 3 0.0093689 304.3 1 temp/skin_09_360_FH.mzML2046 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005435779 1109 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910039 71562.7 165.361 4.26896 5 0.00125122 293.098 1 temp/bld_plt1_blk_02.mzML1109 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 910 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910021 76843.9 139.549 0.225195 4 6.10352e-05 271.032 1 temp/bld_plt2_01_480_1.mzML910 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134529 97 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910021 245265.0 14.514 1.35357 6 0.000396729 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML97 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00010125870 2678 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910013 36764.0 417.49 0.913467 6 0.000244141 267.268 1 temp/derm_000092425.mzML2678 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00006675278 144 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910009 1539160.0 21.0123 1.41344 2 0.000366211 259.092 1 temp/skin_03_600_UB.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010139352 1889 ccms_peak/raw_data/skin_blank_13.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.910001 79638.5 280.438 2.05797 2 0.000854492 415.212 1 temp/skin_blank_13.mzML1889 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005738623 2101 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909987 633049.0 318.596 0.218582 9 6.10352e-05 279.232 1 temp/skin_11_1440_UB.mzML2101 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135796 909 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909964 128864.0 139.52 0.337793 5 9.15527e-05 271.032 1 temp/bld_plt2_07_480_1.mzML909 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003142438 390 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909964 142079.0 60.2605 1.01123 4 0.000183105 181.072 1 temp/bld_plt1_09_600_1.mzML390 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00006120285 100 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909962 5333440.0 14.8556 0.391058 2 6.10352e-05 156.077 1 temp/skin_07_120_FH.mzML100 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00005738623 2350 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909961 168226.0 373.13 0.98362 8 0.000274658 279.232 1 temp/bld_plt2_04_360_1.mzML2350 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1556 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.909946 641704.0 243.025 2.37097 6 0.000671387 283.169 1 temp/skin_10_360_UB.mzML1556 1 CCMSLIB00003139779 112 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909938 1329070.0 16.4587 0.231095 5 4.57764e-05 198.085 1 temp/skin_07_360_UB.mzML112 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00003135625 872 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909932 115911.0 138.215 0.629043 6 0.000183105 291.086 1 temp/skin_02_480_FH.mzML872 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010149160 2235 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909888 282106.0 348.482 0.101646 9 6.10352e-05 600.468 1 temp/skin_09_1440_FH.mzML2235 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00004719177 150 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909862 274466.0 22.355 0.0605246 2 1.52588e-05 252.109 1 temp/skin_01_480_OF.mzML150 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003138424 2066 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909843 160723.0 314.852 29.8867 3 0.00909424 304.3 1 temp/skin_11_240_UB.mzML2066 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003142438 389 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909828 157058.0 60.6961 0.337077 4 6.10352e-05 181.072 1 temp/bld_plt2_03_60_1.mzML389 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00010114542 2672 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909777 52592.2 419.684 0.228367 6 6.10352e-05 267.268 1 temp/derm_000092428.mzML2672 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909718 520758.0 21.5517 1.64901 2 0.000427246 259.092 1 temp/skin_02_60_FH.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005759204 872 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909714 55091.7 137.678 2.621 5 0.000762939 291.086 1 temp/skin_01_360_FH.mzML872 1 Massbank:PT104550 Cianidanol|trans-3,3',4',5,7-Pentahydroxyflavane|2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol|(+)-Catechin hydrate|Cyanidanol|(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|Cate ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005759204 CCMSLIB00003134529 1267 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909703 81758.1 195.714 1.14533 5 0.000335693 293.098 1 temp/bld_plt2_07_720_1.mzML1267 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00006681690 214 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909675 68188.2 32.9354 0.433235 5 7.62939e-05 176.103 1 temp/skin_07_60_FH.mzML214 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00006679518 469 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909664 48717.9 72.4045 1.48796 5 0.000305176 205.097 1 temp/bld_plt1_10_0_1.mzML469 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003136956 1833 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909654 358655.0 290.096 3.65 2 0.00213623 585.271 1 temp/bld_plt1_10_120_1.mzML1833 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010145118 1193 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909596 87566.9 182.408 1.35357 4 0.000396729 293.098 1 temp/bld_plt2_05_360_1.mzML1193 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654421 1550 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.909547 245663.0 241.879 2.04765 6 0.000579834 283.169 1 temp/skin_04_30_OF.mzML1550 1 CCMSLIB00005435779 1268 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909529 97360.5 195.682 4.68545 6 0.00137329 293.098 1 temp/bld_plt2_05_0_1.mzML1268 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003140041 124 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909477 68919.2 18.6195 2.06509 7 0.000671387 325.113 1 temp/skin_07_480_FH.mzML124 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00010149160 2275 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909477 284277.0 347.903 0.711522 7 0.000427246 600.469 1 temp/skin_09_90_OF_20200811221253.mzML2275 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010152594 2304 ccms_peak/raw_data/diphen_calcurve_blk_8.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909451 105961.0 340.662 0.437279 2 0.00012207 279.159 1 temp/diphen_calcurve_blk_8.mzML2304 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135498 1078 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909425 74515.9 165.532 1.24945 5 0.000366211 293.098 1 temp/bld_plt2_trep_10_120_T1.mzML1078 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00006366909 896 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909424 98350.5 137.639 11.9516 5 0.003479 291.087 1 temp/skin_05_360_OF.mzML896 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003135294 1181 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909398 170470.0 179.06 3.29966 6 0.000564575 171.102 1 temp/derm_000092449.mzML1181 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135796 935 ccms_peak/raw_data/skin_blank_17.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909394 50513.0 138.034 0.450391 3 0.00012207 271.032 1 temp/skin_blank_17.mzML935 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003137498 99 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909388 186116.0 14.7818 0.784204 7 0.000137329 175.119 1 temp/derm_000092414.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00006675278 136 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909386 308093.0 19.7894 2.59131 2 0.000671387 259.093 1 temp/skin_05_600_OF.mzML136 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010129864 2079 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90937 107419.0 318.437 1.48028 6 0.000610352 412.322 1 temp/skin_02_720_UB.mzML2079 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003135331 130 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909366 41066.4 19.1516 2.06509 6 0.000671387 325.113 1 temp/skin_04_480_OF.mzML130 1 Spectral Match to Lactose from NIST14 ESI qTof Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 342.116 1.0 63423 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 GUBGYTABKSRVRQ-DCSYEGIMSA-N GUBGYTABKSRVRQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135331 CCMSLIB00010152594 2130 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909358 115705.0 339.921 1.63979 2 0.000457764 279.159 1 temp/bld_plt1_07_1440_1.mzML2130 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654421 1591 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.909358 242969.0 244.45 2.47874 6 0.000701904 283.169 1 temp/skin_04_1440_UB.mzML1591 1 CCMSLIB00010150578 145 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90934 91255.8 21.8817 0.769449 3 0.000167847 218.139 1 temp/bld_plt1_01_60_1.mzML145 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00000221217 631 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90934 37467.1 97.6576 2.0968 4 0.000610352 291.086 1 temp/skin_07_360_OF.mzML631 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005435564 1425 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909327 203404.0 214.41 2.57468 13 0.00119019 462.267 1 temp/derm_000092455.mzML1425 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00000223091 663 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909315 92584.4 105.622 1.88712 4 0.000549316 291.086 1 temp/skin_09_60_UB.mzML663 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013654421 1568 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.909313 480305.0 242.668 2.37097 6 0.000671387 283.169 1 temp/skin_04_120_FH.mzML1568 1 CCMSLIB00003136956 1857 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909308 330278.0 289.71 4.17143 3 0.00244141 585.271 1 temp/bld_plt1_trep_09_120_T2.mzML1857 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003137498 98 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909296 191033.0 14.6698 0.348535 7 6.10352e-05 175.119 1 temp/derm_000092427.mzML98 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00000221217 953 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909261 63642.9 147.155 3.04036 4 0.00088501 291.086 1 temp/skin_11_60_FH.mzML953 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005738623 2077 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90924 418693.0 318.659 0.218582 8 6.10352e-05 279.232 1 temp/skin_04_480_UB.mzML2077 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006366909 903 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909232 83622.5 137.789 12.0565 5 0.00350952 291.086 1 temp/skin_04_600_UB.mzML903 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006356283 1773 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909195 61945.2 263.066 83.0856 2 0.0147095 177.055 1 temp/diphen_calcurve_25ngmL_2_3.mzML1773 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003135796 911 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909194 83141.7 138.843 0.337793 4 9.15527e-05 271.032 1 temp/bld_plt2_04_120_1.mzML911 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000207571 1508 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909181 58121.3 236.651 0.317663 2 6.10352e-05 192.138 1 temp/bld_plt1_11_1440_1.mzML1508 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00006680117 1476 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909165 175822.0 232.859 1.6361 16 0.000762939 466.317 1 temp/bld_plt2_10_30_1.mzML1476 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037407 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680117 CCMSLIB00010139352 1814 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909143 141322.0 285.235 1.61698 2 0.000671387 415.212 1 temp/bld_plt1_11_480_1.mzML1814 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013655151 224 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.909128 101660.0 34.645 1.68755 7 0.000396729 235.092 1 temp/bld_plt1_02_60_1.mzML224 1 CCMSLIB00005877199 1241 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909115 149833.0 192.036 2.55394 3 0.00106812 418.223 1 temp/bld_plt2_trep_09_120_T2.mzML1241 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00010152594 2160 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909095 177444.0 340.521 0.327959 2 9.15527e-05 279.159 1 temp/bld_plt2_11_360_1.mzML2160 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010139352 1803 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909064 203196.0 284.464 0.808488 3 0.000335693 415.212 1 temp/bld_plt1_01_600_1.mzML1803 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005738623 2036 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909048 278743.0 319.115 0.109291 9 3.05176e-05 279.232 1 temp/skin_08_30_UB.mzML2036 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006675278 137 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909042 464765.0 20.2986 2.23795 2 0.000579834 259.093 1 temp/skin_02_360_OF.mzML137 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003142438 394 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909039 199135.0 61.0334 0.252808 4 4.57764e-05 181.072 1 temp/bld_plt1_10_60_1.mzML394 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00006356283 1687 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909016 88079.9 262.89 72.5706 2 0.0128479 177.053 1 temp/skin_01_30_UB.mzML1687 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00000221217 343 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.909009 38436.3 52.4407 2.41132 4 0.000701904 291.086 1 temp/skin_11_1440_UB.mzML343 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003137206 132 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908978 79142.8 19.2055 0.677886 8 0.000244141 360.15 1 temp/skin_08_90_OF.mzML132 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Piel, Dittmann Data deposited by eriche M+NH4 360.15 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.15 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:CCMSLIB00003137206 CCMSLIB00010145054 221 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90896 39401.5 33.7035 0.179418 5 3.05176e-05 170.092 1 temp/bld_plt1_11_600_1.mzML221 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00003137498 107 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908939 217335.0 16.011 0.697071 7 0.00012207 175.119 1 temp/derm_000092455.mzML107 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00013654421 1567 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.908908 363203.0 242.421 3.01759 6 0.000854492 283.169 1 temp/skin_09_240_OF.mzML1567 1 CCMSLIB00010152594 2293 ccms_peak/raw_data/diphen_calcurve_1000ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908897 90055.4 340.593 0.327959 3 9.15527e-05 279.159 1 temp/diphen_calcurve_1000ngmL_1.mzML2293 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135969 1190 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90889 78286.1 179.692 2.76456 6 0.000473022 171.102 1 temp/derm_000092426.mzML1190 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135969 CCMSLIB00003135796 913 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908854 108628.0 137.882 0.562988 4 0.000152588 271.032 1 temp/derm_000092431.mzML913 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00004719178 151 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908832 212324.0 22.4222 0.302623 3 7.62939e-05 252.109 1 temp/skin_02_600_FH.mzML151 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00010102901 111 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908829 1366160.0 16.0248 0.231095 4 4.57764e-05 198.085 1 temp/skin_07_120_UB.mzML111 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00006679518 281 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908817 75393.7 42.9535 1.78555 5 0.000366211 205.097 1 temp/bld_plt2_03_1440_1.mzML281 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010114511 2517 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908794 823496.0 397.933 4.50125 21 0.00286865 637.305 1 temp/derm_000092372.mzML2517 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00006416634 127 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908787 86962.7 18.7459 23.3341 2 0.0062561 268.104 1 temp/skin_09_30_UB.mzML127 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00003136025 2039 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908784 115861.0 315.185 3.40977 4 0.0010376 304.3 1 temp/skin_05_1440_OF.mzML2039 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00006679518 275 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908769 58972.7 42.67 1.26476 5 0.000259399 205.097 1 temp/skin_07_0_FH.mzML275 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010152594 2147 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908765 212569.0 340.195 3.60755 2 0.00100708 279.158 1 temp/bld_plt1_05_240_1.mzML2147 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005736064 2491 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908751 210829.0 392.78 2.92972 12 0.000823975 281.248 1 temp/bld_plt2_09_90_1.mzML2491 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00000221371 217 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908725 76947.6 32.2493 2.54122 4 0.00038147 150.113 1 temp/skin_10_60_OF.mzML217 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010114542 2669 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908704 68091.1 418.562 2.0553 6 0.000549316 267.269 1 temp/bld_plt2_03_240_1.mzML2669 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00003139945 1603 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908701 214934.0 252.709 2.37094 15 0.00088501 373.274 1 temp/derm_000092430.mzML1603 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00005764618 1782 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908683 99756.2 275.489 0.213302 7 6.10352e-05 286.144 1 temp/skin_02_600_UB.mzML1782 1 Massbank:LU109602 Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005764618 CCMSLIB00003135796 940 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908666 74443.5 138.925 0.0 4 0.0 271.032 1 temp/bld_plt2_blk_04.mzML940 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003138424 2016 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908637 68543.1 314.748 29.3852 3 0.00894165 304.3 1 temp/skin_10_0_FH.mzML2016 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010145118 91 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90863 175906.0 13.4167 0.416483 6 0.00012207 293.098 1 temp/bld_plt2_trep_10_120_T1.mzML91 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2745 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90863 21968.8 423.583 5.15681 2 0.00108337 210.087 1 temp/skin_03_90_OF.mzML2745 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2606 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908618 263980.0 414.784 1.72377 11 0.000488281 283.263 1 temp/bld_plt2_01_240_1.mzML2606 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010150578 151 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908609 134337.0 22.5543 1.2591 4 0.000274658 218.139 1 temp/bld_plt2_09_0_1.mzML151 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003136870 2215 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908598 103210.0 343.855 1.07736 11 0.000305176 283.263 1 temp/skin_08_60_OF.mzML2215 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005435779 1376 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908574 78746.8 213.147 4.06072 5 0.00119019 293.098 1 temp/bld_plt2_01_1440_1.mzML1376 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003134732 2316 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908565 98352.7 363.018 2.03255 7 0.000610352 300.29 1 temp/skin_01_90_OF.mzML2316 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 1.0 544310 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) 3.0 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 CCMSLIB00003135796 907 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908562 74594.3 137.37 0.788184 4 0.000213623 271.032 1 temp/derm_000092385.mzML907 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003134529 1368 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908536 106968.0 211.76 1.04121 6 0.000305176 293.098 1 temp/bld_plt2_09_30_1.mzML1368 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00010152594 2165 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908532 104801.0 340.777 0.765238 2 0.000213623 279.159 1 temp/bld_plt2_09_0_1.mzML2165 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013655151 205 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.90852 100919.0 32.5355 2.53132 6 0.000595093 235.093 1 temp/bld_plt1_01_0_1.mzML205 1 CCMSLIB00010145118 907 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908492 98930.5 137.334 1.56181 4 0.000457764 293.098 1 temp/bld_plt2_trep_10_120_T3.mzML907 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000568347 2553 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908482 152040.0 392.264 1.0953 6 0.000396729 362.211 1 temp/skin_04_0_UB.mzML2553 1 MoNA:586455 [(2R)-2-ethylhexyl] 2-cyano-3,3-diphenylprop-2-enoate LC-ESI qTof Isolated MoNA MoNA M+H 362.211 361.204 1.0 CCCC[C@@H](CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 3.0 Positive MONA 362.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H30O2 FMJSMJQBSVNSBF-LJQANCHMSA-N FMJSMJQBSVNSBF Benzenoids Benzene and substituted derivatives Diphenylmethanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000568347 CCMSLIB00004719177 143 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908472 191157.0 21.1443 0.181574 2 4.57764e-05 252.109 1 temp/skin_04_360_FH.mzML143 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00005465665 1504 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908459 749769.0 234.198 0.0657306 15 3.05176e-05 464.283 1 temp/derm_000092420.mzML1504 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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 1.0 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=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""" 1.0 Positive BILELIB19 464.283 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:CCMSLIB00005465665 CCMSLIB00010145118 1185 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908454 98776.9 183.683 1.35357 4 0.000396729 293.098 1 temp/bld_plt2_09_480_1.mzML1185 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135608 266 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908439 73431.0 40.647 12.5731 5 0.00257874 205.097 1 temp/skin_03_60_UB.mzML266 1 Spectral Match to L-Tryptophan from NIST14 ESI QqQ Isolated Data from Wolfender Data deposited by pmallard M+H 205.1 0.0 1.0 73223 3.0 Positive GNPS-NIST14-MATCHES 205.1 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135608 CCMSLIB00000221670 216 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908428 66654.4 32.5269 0.086647 4 1.52588e-05 176.103 1 temp/skin_07_600_UB.mzML216 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00003136528 2439 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908417 81335.6 387.241 2.15371 11 0.000579834 269.227 1 temp/bld_plt1_10_600_1.mzML2439 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00003138424 2073 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908405 112776.0 314.84 29.2849 3 0.00891113 304.3 1 temp/skin_11_120_UB.mzML2073 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010145118 1104 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908396 95812.2 167.686 1.04121 5 0.000305176 293.098 1 temp/bld_plt2_05_90_1.mzML1104 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010108593 157 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908395 71365.0 23.6525 2.38869 4 0.000396729 166.086 1 temp/derm_000092448.mzML157 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005435780 197 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908382 99877.8 30.2631 2.42142 9 0.000762939 315.08 1 temp/bld_plt1_11_480_1.mzML197 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006120285 97 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908378 2895480.0 14.4921 0.782116 2 0.00012207 156.077 1 temp/skin_01_240_UB.mzML97 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00006680109 1328 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908362 128959.0 206.351 0.16804 14 6.10352e-05 363.217 1 temp/bld_plt2_trep_09_120_T2.mzML1328 1 CORTISOL ESI Orbitrap isolated MoNA MoNA:MoNA038622 M+H 363.217 0.0 1.0 C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@](C(=O)CO)([C@@]4(C)C[C@@H]([C@@H]31)O)O """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680109 CCMSLIB00003136099 159 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908332 34508.3 24.0018 0.875717 7 0.000183105 209.092 1 temp/bld_plt2_trep_09_120_T2.mzML159 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00005883630 146 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908331 195431.0 21.4004 1.62485 5 0.000274658 169.036 1 temp/bld_plt2_01_30_1.mzML146 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005435779 1378 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908322 90207.2 212.83 4.06072 5 0.00119019 293.098 1 temp/bld_plt2_08_60_1.mzML1378 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005738623 2346 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908315 322314.0 373.439 0.546456 9 0.000152588 279.232 1 temp/bld_plt2_trep_07_120_T2.mzML2346 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005767133 1920 ccms_peak/raw_data/diphen_1ugmL_test_LC_retention_correct.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908292 86274.5 295.35 1.06572 3 0.000244141 229.086 1 temp/diphen_1ugmL_test_LC_retention_correct.mzML1920 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00013654421 1599 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.908266 426818.0 243.568 3.66422 6 0.0010376 283.169 1 temp/skin_04_90_UB.mzML1599 1 CCMSLIB00003136000 221 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90825 85210.6 33.2535 0.259941 5 4.57764e-05 176.103 1 temp/skin_07_0_OF.mzML221 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00003137232 144 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908249 136239.0 21.878 7.29083 6 0.00132751 182.081 1 temp/derm_000092431.mzML144 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00010129864 2010 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908249 252073.0 314.215 0.444085 6 0.000183105 412.321 1 temp/skin_01_720_FH.mzML2010 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003135796 909 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908248 73003.4 139.572 0.675586 3 0.000183105 271.032 1 temp/bld_plt2_07_90_1.mzML909 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010141355 2099 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908247 133713.0 327.887 0.294226 2 9.15527e-05 311.164 1 temp/skin_10_0_FH.mzML2099 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00006356283 1673 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908234 57661.1 262.963 83.6889 2 0.0148163 177.055 1 temp/bld_plt2_10_90_1.mzML1673 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010145118 1482 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908225 63501.6 228.436 0.312362 4 9.15527e-05 293.098 1 temp/bld_plt2_11_240_1.mzML1482 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003139695 131 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908224 121017.0 19.6589 2.6283 6 0.000854492 325.113 1 temp/skin_07_0_UB.mzML131 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 1.0 57501 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139695 CCMSLIB00010139346 1853 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908218 1072920.0 284.801 1.32298 5 0.000549316 415.211 1 temp/skin_04_1440_UB.mzML1853 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00004719177 156 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908193 146705.0 22.9178 0.847344 2 0.000213623 252.109 1 temp/skin_07_0_OF.mzML156 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010149160 2236 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908189 260084.0 349.699 0.101646 10 6.10352e-05 600.468 1 temp/skin_10_360_UB.mzML2236 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00000207571 1515 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908178 48816.9 238.366 2.14423 2 0.000411987 192.138 1 temp/bld_plt2_09_480_1.mzML1515 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00013643019 2507 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.908169 269279.0 397.826 0.186557 15 0.00012207 654.331 1 temp/derm_000092420.mzML2507 1 related spectra of 'framycetin (Delta Mass:17.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 654.331 0.0 1.0 3.0 Positive PRIVATE-USER 654.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643019 CCMSLIB00005738623 2723 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908159 76414.9 436.536 0.109291 8 3.05176e-05 279.232 1 temp/bld_plt2_05_30_1.mzML2723 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000207571 1542 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908143 37472.6 238.021 1.98539 2 0.00038147 192.138 1 temp/bld_plt2_11_240_1.mzML1542 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00000221371 91 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908123 2112200.0 13.7397 2.13462 4 0.000320435 150.113 1 temp/skin_10_1440_OF.mzML91 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006678666 413 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908121 74027.6 64.1279 1.63675 4 0.000335693 205.097 1 temp/skin_10_90_FH.mzML413 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00003134529 1091 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908104 89738.9 169.745 0.937087 5 0.000274658 293.098 1 temp/bld_plt2_07_0_1.mzML1091 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003139023 283 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908091 88374.2 43.4314 1.48796 5 0.000305176 205.097 1 temp/bld_plt2_04_120_1.mzML283 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00010139352 1802 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908087 238861.0 284.495 1.24948 2 0.000518799 415.212 1 temp/bld_plt1_07_600_1.mzML1802 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010149160 2106 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908071 100535.0 326.312 0.50823 8 0.000305176 600.468 1 temp/skin_08_0_UB.mzML2106 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013654421 1585 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.908045 548807.0 242.757 1.83211 6 0.000518799 283.169 1 temp/skin_05_600_OF.mzML1585 1 CCMSLIB00005883630 130 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908022 54054.6 19.8191 1.53458 4 0.000259399 169.036 1 temp/bld_plt2_blk_03.mzML130 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00006679780 199 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.908011 44101.2 30.4158 0.674153 5 0.00012207 181.072 1 temp/bld_plt2_09_0_1.mzML199 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00003135498 1721 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907996 103432.0 271.36 0.208241 5 6.10352e-05 293.098 1 temp/bld_plt1_03_90_1.mzML1721 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00010139352 1805 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907964 179927.0 283.99 1.91097 2 0.000793457 415.212 1 temp/bld_plt1_07_120_1.mzML1805 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003134529 1728 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907959 87999.9 271.396 0.520604 5 0.000152588 293.098 1 temp/bld_plt1_11_1440_1.mzML1728 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00005738623 2358 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907957 73386.0 372.895 1.74866 7 0.000488281 279.232 1 temp/bld_plt2_05_0_1.mzML2358 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005726321 1357 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907945 936315.0 210.402 2.37462 3 0.000396729 167.07 1 temp/skin_07_60_UB.mzML1357 1 Massbank:UF423301 Ethylparaben|4-Hydroxybenzoate-ethyl ESI Hybrid FT Isolated Massbank Massbank M+H 167.07 0.0 1.0 121-58-4 CCOC(=O)C1=CC=C(O)C=C1 1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 Positive MASSBANK 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726321 CCMSLIB00003136956 1853 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907913 186864.0 289.557 3.65 3 0.00213623 585.271 1 temp/bld_plt2_04_120_1.mzML1853 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010125870 2613 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907912 39017.1 418.476 1.48438 6 0.000396729 267.268 1 temp/bld_plt1_trep_07_120_T3.mzML2613 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00000223785 1385 ccms_peak/raw_data/diphen_calcurve_5ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907905 118867.0 205.126 1.54869 2 0.000396729 256.17 1 temp/diphen_calcurve_5ngmL_2.mzML1385 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00006679518 272 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907897 69379.4 41.2334 1.41356 5 0.000289917 205.097 1 temp/skin_05_600_OF.mzML272 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003134529 902 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907888 100399.0 136.565 0.832966 5 0.000244141 293.098 1 temp/bld_plt2_09_720_1.mzML902 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00013654421 1584 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.907877 372952.0 242.004 56.2566 8 0.0159302 283.154 1 temp/skin_11_600_FH.mzML1584 1 CCMSLIB00006416634 130 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907874 109794.0 19.2035 22.8788 2 0.00613403 268.104 1 temp/skin_10_360_OF.mzML130 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00003135625 539 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907829 93753.3 82.8721 0.733883 6 0.000213623 291.086 1 temp/skin_05_30_OF.mzML539 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010114338 2484 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907804 30357.7 389.011 1.38061 8 0.000366211 265.253 1 temp/skin_02_480_FH.mzML2484 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907773 611551.0 21.265 1.88459 2 0.000488281 259.092 1 temp/skin_02_480_UB.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013650515 904 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.907755 127251.0 142.64 31.1842 6 0.0085144 273.027 1 temp/skin_01_720_FH.mzML904 1 CCMSLIB00010135642 1658 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907744 480860.0 258.061 1.01653 12 0.000457764 450.321 1 temp/derm_000092432.mzML1658 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013654421 1569 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.907739 685215.0 242.679 3.23314 6 0.000915527 283.169 1 temp/skin_10_0_OF.mzML1569 1 CCMSLIB00003138468 1842 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907728 146693.0 289.273 0.683333 15 0.000244141 357.279 1 temp/bld_plt2_05_0_1.mzML1842 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1.0 474259 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00013654421 1555 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.907724 327263.0 242.554 0.0 6 0.0 283.17 1 temp/skin_01_0_OF.mzML1555 1 CCMSLIB00005435780 112 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907713 710996.0 16.7247 3.87428 12 0.0012207 315.08 1 temp/bld_plt1_07_30_1.mzML112 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003138424 2023 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907682 94953.5 314.736 30.4884 3 0.00927734 304.3 1 temp/skin_07_600_FH.mzML2023 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006675278 136 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90762 284847.0 20.24 2.47352 2 0.000640869 259.093 1 temp/skin_09_60_UB.mzML136 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003135625 910 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907606 147905.0 142.419 1.15324 6 0.000335693 291.086 1 temp/skin_07_480_OF.mzML910 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005738623 2072 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907604 207579.0 321.062 0.109291 8 3.05176e-05 279.232 1 temp/skin_02_1440_OF.mzML2072 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 154 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907585 148585.0 22.9961 0.484197 3 0.00012207 252.109 1 temp/skin_10_600_UB.mzML154 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00006366909 717 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907575 78961.9 109.55 12.7904 5 0.00372314 291.086 1 temp/skin_03_600_FH.mzML717 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013654421 1604 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.907573 317652.0 244.238 2.15542 7 0.000610352 283.169 1 temp/skin_03_600_UB.mzML1604 1 CCMSLIB00003135294 1179 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90752 95917.8 179.682 3.74556 6 0.000640869 171.102 1 temp/derm_000092422.mzML1179 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003134813 1332 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90747 795742.0 206.632 7.67147 16 0.00387573 505.21 1 temp/skin_09_240_OF.mzML1332 1 Spectral Match to Chlorhexidine from NIST14 LC-ESI qTof Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.214 0.0 1.0 55561 C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) 3.0 Positive GNPS-NIST14-MATCHES 505.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H30Cl2N10 GHXZTYHSJHQHIJ-UHFFFAOYSA-N GHXZTYHSJHQHIJ Benzenoids Benzene and substituted derivatives Halobenzenes Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134813 CCMSLIB00006681219 297 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907463 26908.7 45.167 0.697071 5 0.00012207 175.119 1 temp/skin_05_360_UB.mzML297 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003135796 922 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907421 71774.3 138.097 0.225195 3 6.10352e-05 271.032 1 temp/derm_000092421.mzML922 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005738623 2089 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907407 475873.0 318.297 0.765038 8 0.000213623 279.232 1 temp/skin_11_480_FH.mzML2089 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139346 1893 ccms_peak/raw_data/skin_blank_15.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907384 154227.0 281.53 1.54348 5 0.000640869 415.212 1 temp/skin_blank_15.mzML1893 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010135642 1657 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907351 243845.0 259.277 0.0677684 11 3.05176e-05 450.321 1 temp/derm_000092431.mzML1657 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00004719177 157 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907347 111790.0 23.1967 0.423672 2 0.000106812 252.109 1 temp/skin_05_30_UB.mzML157 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013654421 1573 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.907339 485144.0 243.157 1.93988 6 0.000549316 283.169 1 temp/skin_10_120_OF.mzML1573 1 CCMSLIB00005435779 1362 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907313 82433.4 210.905 4.68545 5 0.00137329 293.098 1 temp/bld_plt2_05_0_1.mzML1362 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010113123 2482 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907283 121391.0 387.176 2.30563 5 0.000671387 291.196 1 temp/skin_07_600_OF.mzML2482 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00006120285 96 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907282 1837110.0 14.5589 0.293293 2 4.57764e-05 156.077 1 temp/skin_01_60_OF.mzML96 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00003135625 912 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907267 90204.3 140.177 0.209681 6 6.10352e-05 291.086 1 temp/skin_05_120_UB.mzML912 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003137706 129 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907264 209639.0 18.8155 1.13827 4 0.000305176 268.104 1 temp/skin_11_90_OF.mzML129 1 Spectral Match to Adenosine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 268.104 0.0 1.0 58617 3.0 Positive GNPS-NIST14-MATCHES 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137706 CCMSLIB00003137665 128 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907261 73596.0 18.908 0.338943 7 0.00012207 360.15 1 temp/skin_01_360_FH.mzML128 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00005436240 108 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907243 200342.0 16.0 1.08661 2 0.000396729 365.105 1 temp/skin_03_30_FH.mzML108 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003136025 2022 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907198 115616.0 310.922 4.41265 3 0.00134277 304.3 1 temp/skin_09_0_FH.mzML2022 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003136870 2180 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907183 70756.3 342.761 1.29283 9 0.000366211 283.263 1 temp/bld_plt2_05_360_1.mzML2180 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005736064 2461 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907178 272112.0 393.672 2.17016 12 0.000610352 281.248 1 temp/bld_plt1_09_60_1.mzML2461 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013655151 217 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.907161 77441.3 33.6229 2.79094 6 0.000656128 235.093 1 temp/bld_plt2_07_90_1.mzML217 1 CCMSLIB00006679518 286 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907159 78592.5 43.4225 0.818377 5 0.000167847 205.097 1 temp/bld_plt1_05_1440_1.mzML286 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003135259 3021 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907143 31846.6 477.443 6.46417 2 0.00135803 210.087 1 temp/derm_000092372.mzML3021 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907121 282286.0 21.3004 1.17787 2 0.000305176 259.092 1 temp/skin_08_30_FH.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006366909 875 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907089 89844.6 137.078 12.8952 5 0.00375366 291.086 1 temp/skin_01_120_OF.mzML875 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003136025 2061 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907082 56784.9 314.44 3.61035 3 0.00109863 304.3 1 temp/skin_03_600_OF.mzML2061 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00000221217 905 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90705 70848.8 137.985 1.99196 4 0.000579834 291.086 1 temp/skin_11_1440_OF.mzML905 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006675278 135 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907027 456348.0 19.9357 2.35573 2 0.000610352 259.093 1 temp/skin_03_30_UB.mzML135 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003138424 2020 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907017 80328.7 315.408 29.1846 3 0.00888062 304.3 1 temp/skin_02_90_FH.mzML2020 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010145118 1180 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.907011 92600.2 181.529 1.56181 4 0.000457764 293.098 1 temp/bld_plt2_02_360_1.mzML1180 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010152594 2121 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906977 127351.0 340.236 2.18639 2 0.000610352 279.158 1 temp/bld_plt2_07_240_1.mzML2121 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906976 599592.0 21.2715 1.29565 2 0.000335693 259.092 1 temp/skin_05_360_FH.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010112940 2604 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906969 99359.9 408.236 8.16296 10 0.00184631 226.18 1 temp/derm_000092427.mzML2604 1 VITAMIN K1 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1.0 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3.0 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112940 CCMSLIB00006679266 3916 ccms_peak/raw_data/diphen_1ulmL_test_LC_newmethod.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906969 60136.5 596.469 0.833911 2 0.000213623 256.17 1 temp/diphen_1ulmL_test_LC_newmethod.mzML3916 1 DIPHENHYDRAMINE ESI Orbitrap isolated MoNA MoNA:MoNA037538 M+H 256.17 0.0 1.0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679266 CCMSLIB00010129864 2014 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906962 97368.5 312.929 1.11021 6 0.000457764 412.321 1 temp/skin_09_60_OF.mzML2014 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00004719177 152 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90695 97262.2 22.6663 0.0605246 2 1.52588e-05 252.109 1 temp/skin_07_60_FH.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003142438 401 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906931 240998.0 62.3199 1.68538 4 0.000305176 181.072 1 temp/bld_plt2_09_0_1.mzML401 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00005435595 1504 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906922 751718.0 234.354 2.36629 12 0.00109863 464.283 1 temp/derm_000092453.mzML1504 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00003137464 2427 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906918 91922.4 386.516 2.15371 9 0.000579834 269.227 1 temp/bld_plt2_trep_07_120_T2.mzML2427 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00006678666 286 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906896 95441.7 43.9436 1.04157 5 0.000213623 205.097 1 temp/skin_03_0_OF.mzML286 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00013654421 1551 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.906798 402264.0 242.583 2.47874 6 0.000701904 283.169 1 temp/skin_08_240_OF.mzML1551 1 CCMSLIB00003139023 286 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90679 63944.2 43.1682 1.26476 6 0.000259399 205.097 1 temp/skin_11_720_UB.mzML286 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00010111124 877 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906746 56908.1 138.082 1.99197 6 0.000579834 291.087 1 temp/skin_08_60_OF.mzML877 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00010145118 988 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906745 94412.3 151.562 1.24945 5 0.000366211 293.098 1 temp/bld_plt2_02_720_1.mzML988 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005736064 2460 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906737 691317.0 392.503 2.82121 12 0.000793457 281.248 1 temp/bld_plt2_05_120_1.mzML2460 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013655151 119 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.906737 78308.6 18.186 2.72604 7 0.000640869 235.093 1 temp/bld_plt2_blk_02.mzML119 1 CCMSLIB00003140183 1331 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906729 95981.5 205.852 2.26855 13 0.000823975 363.217 1 temp/bld_plt1_09_360_1.mzML1331 1 Spectral Match to Hydrocortisone from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 363.216 0.0 1.0 50237 3.0 Positive GNPS-NIST14-MATCHES 363.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140183 CCMSLIB00006675278 141 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906624 704172.0 21.3926 1.06008 2 0.000274658 259.092 1 temp/skin_01_240_FH.mzML141 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010145118 1641 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906615 73240.0 257.463 0.416483 4 0.00012207 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML1641 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000207571 1515 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906593 39555.6 238.033 1.35007 2 0.000259399 192.138 1 temp/bld_plt1_10_60_1.mzML1515 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00005435779 1237 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906578 152055.0 196.036 4.58133 5 0.00134277 293.098 1 temp/bld_plt1_02_480_1.mzML1237 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654763 1398 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.906521 1558070.0 215.043 1.45768 6 0.000396729 272.165 1 temp/skin_09_720_FH.mzML1398 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00006679518 324 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906473 81902.0 49.8163 1.33916 5 0.000274658 205.097 1 temp/skin_11_60_FH.mzML324 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010125870 2620 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906453 33557.4 413.49 1.71275 7 0.000457764 267.268 1 temp/bld_plt2_03_1440_1.mzML2620 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00003140041 129 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906451 44378.6 19.0133 2.44057 7 0.000793457 325.113 1 temp/skin_10_240_OF.mzML129 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00003134529 1359 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90641 135367.0 211.573 0.832966 5 0.000244141 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML1359 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00010114338 2261 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906407 55429.6 344.866 1.26556 8 0.000335693 265.253 1 temp/skin_05_240_OF.mzML2261 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135625 897 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906401 73260.8 138.051 0.943564 6 0.000274658 291.086 1 temp/skin_04_120_OF.mzML897 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013655151 226 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.906397 85577.5 34.7075 2.72604 6 0.000640869 235.093 1 temp/bld_plt2_05_30_1.mzML226 1 CCMSLIB00005738623 2061 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906391 194899.0 320.052 0.765038 8 0.000213623 279.232 1 temp/skin_01_480_UB.mzML2061 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010125870 2630 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906359 53783.7 418.407 2.28367 6 0.000610352 267.269 1 temp/bld_plt2_04_0_1.mzML2630 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00006366909 794 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906343 68139.9 123.927 12.6855 5 0.00369263 291.086 1 temp/skin_03_720_FH.mzML794 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003138424 2012 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906328 64326.4 310.846 29.0843 3 0.0088501 304.3 1 temp/skin_08_720_FH.mzML2012 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003138424 2020 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906286 113562.0 311.438 28.7835 3 0.00875854 304.3 1 temp/skin_02_360_FH.mzML2020 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006675278 135 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906255 561777.0 20.0806 2.47352 2 0.000640869 259.093 1 temp/skin_03_720_UB.mzML135 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005720266 2469 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906202 89138.0 387.884 0.943211 3 0.000274658 291.195 1 temp/skin_07_60_OF.mzML2469 1 Octinoxate LC-ESI Orbitrap Commercial Daniel Petras Ralph Torres M+H 291.195 291.195 1.0 CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720266 CCMSLIB00006679469 541 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9062 59302.8 82.8627 1.35584 2 0.000244141 180.066 1 temp/bld_plt1_trep_09_120_T2.mzML541 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010125870 2642 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906184 33056.6 413.526 2.16949 6 0.000579834 267.269 1 temp/bld_plt2_trep_10_120_T2.mzML2642 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010125870 2719 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906112 32408.0 411.894 1.48438 6 0.000396729 267.268 1 temp/bld_plt2_blk_04.mzML2719 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00003139023 288 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906109 93960.9 43.1189 1.71115 5 0.000350952 205.097 1 temp/skin_11_0_FH.mzML288 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00010135391 183 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906107 123219.0 27.7834 0.074022 6 1.52588e-05 206.139 1 temp/skin_02_480_FH.mzML183 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00006675278 133 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906058 223514.0 19.3321 2.00237 2 0.000518799 259.093 1 temp/skin_05_90_OF.mzML133 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010129864 2023 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906053 170459.0 314.483 0.444085 6 0.000183105 412.321 1 temp/skin_02_1440_FH.mzML2023 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00013654421 1583 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.906044 807775.0 243.335 2.58651 6 0.000732422 283.169 1 temp/skin_05_360_UB.mzML1583 1 CCMSLIB00010114542 2636 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906028 35343.9 417.848 2.0553 6 0.000549316 267.269 1 temp/bld_plt2_10_240_1.mzML2636 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00006678966 105 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.906027 332385.0 15.7392 0.354704 5 9.15527e-05 258.11 1 temp/derm_000092419.mzML105 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00013655151 217 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.906026 87568.3 33.4983 1.75245 7 0.000411987 235.092 1 temp/bld_plt1_11_480_1.mzML217 1 CCMSLIB00005883630 141 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905972 240134.0 21.2531 2.0762 5 0.000350952 169.036 1 temp/bld_plt1_04_60_1.mzML141 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010139352 1832 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905959 124396.0 285.214 1.69048 2 0.000701904 415.212 1 temp/bld_plt2_03_240_1.mzML1832 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00004719177 155 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905923 152930.0 22.7405 0.544721 2 0.000137329 252.109 1 temp/skin_04_90_UB.mzML155 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00005738623 2054 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905878 227449.0 317.518 0.218582 9 6.10352e-05 279.232 1 temp/skin_10_60_OF.mzML2054 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000207571 1529 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905876 48831.4 236.255 1.82656 2 0.000350952 192.138 1 temp/bld_plt2_trep_10_120_T1.mzML1529 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00013655151 221 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.905861 75342.2 34.0071 2.20679 7 0.000518799 235.093 1 temp/bld_plt2_08_09_1.mzML221 1 CCMSLIB00003134732 2335 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905858 59250.0 363.08 3.25208 6 0.000976562 300.29 1 temp/skin_09_480_OF.mzML2335 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 1.0 544310 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) 3.0 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 CCMSLIB00005463897 1869 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905847 113192.0 292.334 0.427083 14 0.000152588 357.279 1 temp/bld_plt1_01_720_1.mzML1869 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00005877199 1249 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905846 112002.0 191.58 2.33503 3 0.000976562 418.223 1 temp/bld_plt2_04_90_1.mzML1249 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00013654763 1384 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.905835 1509170.0 211.48 2.24258 6 0.000610352 272.164 1 temp/skin_03_600_FH.mzML1384 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00006366909 877 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905834 61327.6 137.085 11.3226 5 0.0032959 291.087 1 temp/skin_02_90_OF.mzML877 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010152594 2163 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905809 101836.0 339.719 3.38891 3 0.000946045 279.158 1 temp/bld_plt2_05_360_1.mzML2163 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006679469 523 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905807 68510.0 80.8452 1.2711 2 0.000228882 180.066 1 temp/bld_plt2_01_480_1.mzML523 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00013655151 316 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.905754 57724.8 49.1143 1.88226 6 0.000442505 235.092 1 temp/bld_plt1_10_60_1.mzML316 1 CCMSLIB00006366909 533 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905745 97207.8 82.0612 12.4758 5 0.00363159 291.086 1 temp/skin_05_600_OF.mzML533 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010145118 892 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905742 87388.5 136.418 1.24945 4 0.000366211 293.098 1 temp/bld_plt2_trep_09_120_T2.mzML892 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654421 1556 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.905694 346992.0 242.882 0.86217 6 0.000244141 283.17 1 temp/skin_08_30_FH.mzML1556 1 CCMSLIB00006120285 96 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905689 4642590.0 14.3013 0.684352 2 0.000106812 156.077 1 temp/skin_10_0_FH.mzML96 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00006679469 503 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905685 55092.4 78.1738 1.77954 2 0.000320435 180.066 1 temp/bld_plt1_02_600_1.mzML503 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003140174 1771 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905674 117385.0 276.195 2.13303 6 0.000610352 286.144 1 temp/skin_02_360_UB.mzML1771 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00003138424 2040 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905655 70899.3 313.516 29.5858 3 0.00900269 304.3 1 temp/skin_08_600_UB.mzML2040 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013654421 1557 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.905621 249847.0 242.161 56.6877 7 0.0160522 283.154 1 temp/skin_04_30_UB.mzML1557 1 CCMSLIB00010152594 2143 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905616 155231.0 339.406 0.983877 2 0.000274658 279.159 1 temp/bld_plt2_02_30_1.mzML2143 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000223091 894 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905602 59427.5 137.366 2.0968 4 0.000610352 291.086 1 temp/skin_11_90_UB.mzML894 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003142438 402 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905589 241676.0 61.8452 0.842692 5 0.000152588 181.072 1 temp/bld_plt2_trep_09_120_T1.mzML402 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00004719177 155 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905578 123974.0 23.0156 0.302623 2 7.62939e-05 252.109 1 temp/skin_02_720_FH.mzML155 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010152594 2147 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905563 167115.0 340.09 0.983877 2 0.000274658 279.159 1 temp/bld_plt2_02_1440_1.mzML2147 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005436240 111 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905554 204368.0 16.1992 1.58813 2 0.000579834 365.106 1 temp/skin_01_30_UB.mzML111 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00000221371 222 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905553 62104.9 33.006 2.43957 4 0.000366211 150.113 1 temp/skin_11_30_FH.mzML222 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006675282 144 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905541 316731.0 21.6288 2.00237 3 0.000518799 259.093 1 temp/skin_05_1440_OF.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675282 CCMSLIB00000567923 2463 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905535 274413.0 392.678 3.47226 12 0.000976562 281.248 1 temp/bld_plt2_10_720_1.mzML2463 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013643019 2486 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.905534 449963.0 397.225 0.559672 17 0.000366211 654.332 1 temp/derm_000092419.mzML2486 1 related spectra of 'framycetin (Delta Mass:17.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 654.331 0.0 1.0 3.0 Positive PRIVATE-USER 654.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643019 CCMSLIB00006366909 563 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905521 79036.4 87.8006 12.2662 5 0.00357056 291.086 1 temp/skin_10_240_UB.mzML563 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006679654 204 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905514 20658.2 31.3061 4.70625 4 0.000762939 162.113 1 temp/bld_plt2_04_0_1.mzML204 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00005436240 105 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905453 192849.0 15.6511 0.919443 2 0.000335693 365.105 1 temp/skin_07_30_UB.mzML105 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135625 893 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905442 74775.4 137.461 1.15324 6 0.000335693 291.086 1 temp/skin_04_60_FH.mzML893 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00000221217 907 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905435 57582.8 139.293 2.93552 4 0.000854492 291.086 1 temp/skin_09_720_OF.mzML907 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010145118 1650 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905433 80493.1 257.445 0.520604 4 0.000152588 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML1650 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013650515 917 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.905431 151631.0 143.421 31.8549 7 0.00869751 273.027 1 temp/skin_01_90_FH.mzML917 1 CCMSLIB00010114511 2506 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905422 883792.0 397.67 4.50125 20 0.00286865 637.305 1 temp/derm_000092420.mzML2506 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00005738623 2034 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905391 210788.0 318.214 0.655747 8 0.000183105 279.232 1 temp/skin_07_90_FH.mzML2034 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004719178 146 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905378 200034.0 21.2908 0.0605246 3 1.52588e-05 252.109 1 temp/skin_07_30_OF.mzML146 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00003137365 1502 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905348 43468.4 237.588 1.5089 3 0.000289917 192.138 1 temp/derm_000092419.mzML1502 1 Spectral Match to Diethyltoluamide from NIST14 LC-ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H 192.138 0.0 1.0 134623 O=C(N(CC)CC)c1cccc(C)c1 InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive GNPS-NIST14-MATCHES 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137365 CCMSLIB00005435780 202 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905341 75879.0 31.076 3.09942 8 0.000976562 315.08 1 temp/bld_plt1_trep_09_120_T3.mzML202 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003134732 2348 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905334 86578.5 364.107 2.13417 6 0.000640869 300.29 1 temp/skin_02_60_FH.mzML2348 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 1.0 544310 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) 3.0 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 CCMSLIB00013654421 1557 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.905288 619000.0 243.018 3.44868 5 0.000976562 283.169 1 temp/skin_02_90_FH.mzML1557 1 CCMSLIB00005736064 2457 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905281 119026.0 392.709 1.95315 12 0.000549316 281.248 1 temp/bld_plt1_10_1440_1.mzML2457 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00010102901 105 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905271 1605780.0 15.323 0.231095 4 4.57764e-05 198.085 1 temp/skin_04_60_UB.mzML105 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00005738623 2355 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90525 139620.0 373.22 0.546456 9 0.000152588 279.232 1 temp/bld_plt1_09_120_1.mzML2355 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010152594 2227 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905203 65099.1 339.988 0.655918 3 0.000183105 279.159 1 temp/bld_plt1_blk_05.mzML2227 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010129864 2037 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905202 141205.0 315.439 0.666127 5 0.000274658 412.321 1 temp/skin_08_480_FH.mzML2037 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00010114511 2525 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905192 408751.0 398.465 4.59702 17 0.00292969 637.305 1 temp/derm_000092407.mzML2525 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00000223091 425 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905192 35662.6 66.2314 2.621 4 0.000762939 291.086 1 temp/skin_11_60_FH.mzML425 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00000221217 889 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905149 77575.8 139.741 1.67744 4 0.000488281 291.087 1 temp/skin_07_1440_OF.mzML889 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010148019 1888 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905065 85966.8 294.994 0.406509 9 0.00012207 300.29 1 temp/skin_07_480_FH.mzML1888 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010148019 1944 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90504 219350.0 295.717 0.203254 8 6.10352e-05 300.29 1 temp/skin_03_1440_FH.mzML1944 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00006366909 549 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.905024 87110.0 85.0257 12.7904 5 0.00372314 291.086 1 temp/skin_05_1440_OF.mzML549 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010108593 295 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904977 173746.0 45.1264 2.84806 5 0.000473022 166.086 1 temp/bld_plt2_10_720_1.mzML295 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005435780 112 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904959 842246.0 16.8223 4.45542 11 0.00140381 315.08 1 temp/bld_plt2_08_1440_1.mzML112 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013655151 224 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.904957 72955.1 34.1779 2.72604 6 0.000640869 235.093 1 temp/bld_plt1_09_600_1.mzML224 1 CCMSLIB00006679097 211 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904947 27855.2 31.4495 4.23562 4 0.000686646 162.113 1 temp/bld_plt2_05_120_1.mzML211 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA038487 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679097 CCMSLIB00003142438 400 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904932 116089.0 61.5464 0.252808 4 4.57764e-05 181.072 1 temp/bld_plt1_07_600_1.mzML400 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00003142438 398 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904921 142098.0 61.5131 1.01123 4 0.000183105 181.072 1 temp/bld_plt2_02_30_1.mzML398 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00010148015 1908 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904882 115408.0 294.313 0.0 8 0.0 300.29 1 temp/skin_09_480_FH.mzML1908 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148015 CCMSLIB00006684613 135 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904862 52272.6 19.9229 0.59315 7 0.000213623 360.15 1 temp/skin_03_120_FH.mzML135 1 LACTULOSE ESI qTof isolated MoNA MoNA:MoNA036769 M+NH4 360.15 0.0 1.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO)O[C@](CO)([C@H]2O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1""" 3.0 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684613 CCMSLIB00003135625 913 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904832 65428.9 137.399 1.78229 6 0.000518799 291.087 1 temp/skin_11_30_FH.mzML913 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003142438 387 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90482 189836.0 59.4066 1.26404 5 0.000228882 181.072 1 temp/bld_plt2_08_0_1.mzML387 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00010145118 1213 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904808 82902.0 180.643 1.04121 4 0.000305176 293.098 1 temp/bld_plt1_blk_02.mzML1213 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000578590 1040 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904801 174748.0 160.515 0.121499 6 3.05176e-05 251.175 1 temp/skin_02_360_FH.mzML1040 1 MassbankEU:ET080103 LID_251.1754_11.0|Lidocaine N-Oxide|2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethanamine oxide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 251.175 0.0 1.0 2903-45-9 CC[N+]([O-])(CC)CC(=O)NC1=C(C)C=CC=C1C 1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) 3.0 Positive MASSBANKEU 251.175 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze YDVXPJXUHRROBA-UHFFFAOYSA-N YDVXPJXUHRROBA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578590 CCMSLIB00005738623 1984 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904799 163402.0 311.784 0.765038 9 0.000213623 279.232 1 temp/bld_plt2_11_360_1.mzML1984 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000221217 670 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90477 76185.4 106.506 3.45972 4 0.00100708 291.086 1 temp/skin_09_30_UB.mzML670 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005435779 1345 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904766 88406.3 210.643 4.47721 6 0.00131226 293.098 1 temp/bld_plt1_trep_07_120_T3.mzML1345 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006120285 97 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904756 6778110.0 14.3644 0.195529 2 3.05176e-05 156.077 1 temp/skin_10_600_FH.mzML97 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00010152594 2155 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904737 113987.0 340.156 2.51435 2 0.000701904 279.158 1 temp/bld_plt2_02_720_1.mzML2155 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010114511 2521 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904668 1555140.0 397.727 5.17164 22 0.0032959 637.305 1 temp/derm_000092414.mzML2521 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00005738623 2075 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904639 516062.0 319.44 0.327873 9 9.15527e-05 279.232 1 temp/skin_03_240_FH.mzML2075 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003142438 387 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904612 168057.0 59.3375 0.674153 4 0.00012207 181.072 1 temp/bld_plt1_09_360_1.mzML387 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00000567923 2463 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90458 295284.0 393.177 2.92972 12 0.000823975 281.248 1 temp/bld_plt2_04_720_1.mzML2463 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013654763 1409 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.904547 730005.0 213.418 1.45768 6 0.000396729 272.165 1 temp/skin_09_600_FH.mzML1409 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003136025 2042 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904535 79978.0 314.739 2.80805 3 0.000854492 304.3 1 temp/skin_05_0_UB.mzML2042 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010145118 1467 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904514 88647.4 228.965 0.728845 4 0.000213623 293.098 1 temp/bld_plt2_03_120_1.mzML1467 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654421 1566 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.904501 495956.0 242.708 3.23314 5 0.000915527 283.169 1 temp/skin_07_60_UB.mzML1566 1 CCMSLIB00013654421 1572 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.90449 702332.0 242.835 1.93988 6 0.000549316 283.169 1 temp/skin_09_240_UB.mzML1572 1 CCMSLIB00013654421 1594 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.904478 415912.0 242.897 1.61657 7 0.000457764 283.17 1 temp/skin_05_90_UB.mzML1594 1 CCMSLIB00010148019 1922 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904464 322238.0 295.25 0.203254 8 6.10352e-05 300.29 1 temp/skin_03_0_FH.mzML1922 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005738623 2736 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904417 185249.0 437.106 0.109291 8 3.05176e-05 279.232 1 temp/bld_plt2_trep_07_120_T2.mzML2736 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005883630 143 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904396 259955.0 21.3606 1.62485 5 0.000274658 169.036 1 temp/bld_plt1_01_720_1.mzML143 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00004719177 154 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904384 106329.0 22.9604 0.0605246 2 1.52588e-05 252.109 1 temp/skin_04_0_FH.mzML154 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010149160 2269 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904348 179078.0 348.864 0.101646 8 6.10352e-05 600.468 1 temp/skin_07_240_UB.mzML2269 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006679469 626 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904325 46445.2 95.5142 1.77954 2 0.000320435 180.066 1 temp/bld_plt1_09_360_1.mzML626 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003139133 1618 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904321 154503.0 254.326 1.36008 11 0.000579834 426.321 1 temp/bld_plt2_07_480_1.mzML1618 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00000577909 108 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904295 95647.5 16.1473 7.20703 5 0.00131226 182.081 1 temp/derm_000092420.mzML108 1 L-TYROSINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 182.08 181.074 0.0 60-18-4 6057 O=C(O)C(N)Cc1ccc(O)cc1 InChI=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) 1.0 Positive GNPS-EMBL-MCF 182.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00000577909 CCMSLIB00010125870 2664 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904289 54359.3 417.798 1.94112 6 0.000518799 267.269 1 temp/bld_plt2_04_120_1.mzML2664 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010108593 172 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904287 62474.9 26.2151 2.11308 5 0.000350952 166.086 1 temp/derm_000092417.mzML172 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013654623 1023 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.904274 38031.2 159.643 3.0617 7 0.000915527 299.027 1 temp/bld_plt1_01_120_1.mzML1023 1 CCMSLIB00003134732 2379 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904268 72142.3 364.266 2.2358 5 0.000671387 300.29 1 temp/skin_11_0_UB.mzML2379 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 1.0 544310 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) 3.0 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 CCMSLIB00010150835 166 ccms_peak/raw_data/skin_blank_08.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904244 62017.3 25.3101 0.459363 4 7.62939e-05 166.086 1 temp/skin_blank_08.mzML166 1 L-phenylalanine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 166.086 165.079 1.0 N[C@@H](Cc1ccccc1)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""" COLNVLDHVKWLRT-QMMMGPOBSA-N 3.0 Positive MCE-DRUG 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010150835 CCMSLIB00006366909 896 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904236 64939.2 139.291 11.9516 5 0.003479 291.087 1 temp/skin_10_90_FH.mzML896 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006675278 134 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904224 164933.0 19.7615 2.12016 2 0.000549316 259.093 1 temp/skin_03_240_OF.mzML134 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006675278 131 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904211 219214.0 19.3215 1.88459 2 0.000488281 259.092 1 temp/skin_07_720_OF.mzML131 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003136870 2166 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904204 95706.8 343.248 1.61604 10 0.000457764 283.263 1 temp/bld_plt2_02_30_1.mzML2166 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010150835 258 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9042 284794.0 40.277 0.551236 4 9.15527e-05 166.086 1 temp/bld_plt1_03_480_1.mzML258 1 L-phenylalanine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 166.086 165.079 1.0 N[C@@H](Cc1ccccc1)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""" COLNVLDHVKWLRT-QMMMGPOBSA-N 3.0 Positive MCE-DRUG 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010150835 CCMSLIB00005435562 1393 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904191 156911.0 214.218 3.001 14 0.00149536 498.288 1 temp/derm_000092372.mzML1393 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 498.287 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 498.287 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435562 CCMSLIB00005736064 2498 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904183 279680.0 392.992 3.14673 12 0.00088501 281.248 1 temp/bld_plt1_trep_09_120_T2.mzML2498 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003135259 2813 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904159 50477.2 436.589 6.82733 2 0.00143433 210.087 1 temp/derm_000092423.mzML2813 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006124327 132 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904143 107194.0 19.2122 0.762622 7 0.000274658 360.15 1 temp/skin_01_120_FH.mzML132 1 Lactulose - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+NH4 360.15 0.0 1.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 360.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124327 CCMSLIB00006366909 537 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904131 90387.1 83.8378 13.1049 5 0.0038147 291.086 1 temp/skin_08_1440_FH.mzML537 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013655151 223 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.904117 112389.0 33.9645 2.3366 7 0.000549316 235.093 1 temp/bld_plt1_05_60_1.mzML223 1 CCMSLIB00006366826 897 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90411 104303.0 139.487 12.0565 6 0.00350952 291.086 1 temp/skin_04_30_FH.mzML897 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00006120285 95 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904068 4569500.0 14.3704 0.977645 2 0.000152588 156.077 1 temp/skin_11_240_FH.mzML95 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00010152594 2303 ccms_peak/raw_data/diphen_calcurve_50ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904063 107650.0 340.344 0.10932 2 3.05176e-05 279.159 1 temp/diphen_calcurve_50ngmL_1.mzML2303 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003138424 2025 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904057 84372.2 313.898 29.6861 3 0.0090332 304.3 1 temp/skin_10_600_OF.mzML2025 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003136765 2572 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904013 226277.0 411.846 1.72377 12 0.000488281 283.263 1 temp/bld_plt2_03_30_1.mzML2572 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003134529 1654 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.904003 107935.0 259.619 0.312362 5 9.15527e-05 293.098 1 temp/bld_plt1_07_240_1.mzML1654 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00006709940 1958 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903977 92681.7 309.365 2.62003 3 0.000762939 291.196 1 temp/bld_plt1_05_600_1.mzML1958 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00013654421 1584 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.90397 425568.0 242.618 2.2632 6 0.000640869 283.169 1 temp/skin_03_60_FH.mzML1584 1 CCMSLIB00005436240 105 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903948 63486.6 15.6485 1.42096 2 0.000518799 365.106 1 temp/derm_000092378.mzML105 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010150604 116 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903898 58134.2 17.2913 0.118235 5 3.05176e-05 258.11 1 temp/derm_000092424.mzML116 1 Choline Alfoscerate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 258.11 257.103 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" SUHOQUVVVLNYQR-MRVPVSSYSA-N 3.0 Positive MCE-DRUG 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150604 CCMSLIB00004694538 437 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903888 38362.9 67.3216 64.0566 5 0.0131378 205.084 1 temp/skin_02_1440_UB.mzML437 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00000205815 161 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903884 73891.4 24.7546 2.29682 2 0.00038147 166.086 1 temp/derm_000092419.mzML161 1 Massbank:CE000280 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205815 CCMSLIB00010111124 873 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903873 86878.0 137.298 0.524202 6 0.000152588 291.086 1 temp/skin_02_60_OF.mzML873 1 Cianidanol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.086 0.0 1.0 Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1""" 3.0 Positive BERKELEY-LAB 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111124 CCMSLIB00003139779 106 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90386 521398.0 15.6367 0.0770315 5 1.52588e-05 198.085 1 temp/skin_02_600_FH.mzML106 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00003135259 2768 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903843 60216.3 436.621 6.5368 3 0.00137329 210.087 1 temp/derm_000092417.mzML2768 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654421 1569 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.903842 597370.0 243.81 2.69428 6 0.000762939 283.169 1 temp/skin_05_60_UB.mzML1569 1 CCMSLIB00003142438 386 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903841 198990.0 60.2731 0.337077 4 6.10352e-05 181.072 1 temp/bld_plt1_10_120_1.mzML386 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00010114511 2517 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903823 1135220.0 397.463 4.88433 21 0.00311279 637.305 1 temp/derm_000092415.mzML2517 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903813 280910.0 15.9424 1.7553 2 0.000640869 365.106 1 temp/skin_05_240_FH.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00006366909 913 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903809 58086.6 138.711 13.7339 5 0.0039978 291.086 1 temp/skin_11_90_OF.mzML913 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010139346 1858 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903786 1608270.0 283.758 1.24948 5 0.000518799 415.211 1 temp/skin_03_600_FH.mzML1858 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010141354 2101 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903773 133199.0 327.282 0.0980755 3 3.05176e-05 311.164 1 temp/skin_10_90_UB.mzML2101 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141354 CCMSLIB00010145118 1178 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903748 117314.0 181.543 1.14533 5 0.000335693 293.098 1 temp/bld_plt2_04_360_1.mzML1178 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000207571 1535 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903745 45486.7 237.339 1.5089 2 0.000289917 192.138 1 temp/bld_plt2_05_360_1.mzML1535 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00005884718 232 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903735 92889.5 34.4857 1.68538 6 0.000305176 181.072 1 temp/skin_09_720_UB.mzML232 1 THEOBROMINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 181.072 0.0 1.0 83-67-0 CN1C=NC2=C1C(=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) 1.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884718 CCMSLIB00010114338 2611 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903715 38743.8 414.59 0.575254 8 0.000152588 265.253 1 temp/bld_plt1_03_90_1.mzML2611 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005738623 2092 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903712 179766.0 321.76 0.874329 7 0.000244141 279.232 1 temp/skin_05_240_UB.mzML2092 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136956 1841 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90371 216015.0 289.749 4.48428 3 0.00262451 585.272 1 temp/bld_plt1_trep_09_120_T3.mzML1841 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010152594 2289 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903698 131784.0 339.758 0.10932 2 3.05176e-05 279.159 1 temp/diphen_calcurve_25ngmL_2_3.mzML2289 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005435779 984 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903679 126479.0 151.379 3.9566 6 0.00115967 293.098 1 temp/bld_plt2_08_09_1.mzML984 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003137028 220 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903675 41007.8 33.5322 0.415926 7 9.15527e-05 220.118 1 temp/bld_plt1_11_120_1.mzML220 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 220.118 0.0 1.0 599542 3.0 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028 CCMSLIB00006679971 889 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903672 85055.2 140.515 1.46777 7 0.000427246 291.086 1 temp/skin_10_0_UB.mzML889 1 EPICATECHIN ESI Orbitrap isolated MoNA MoNA:MoNA037543 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679971 CCMSLIB00005435779 1476 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903656 120385.0 228.242 2.60303 7 0.000762939 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML1476 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010150578 153 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903645 72801.3 22.9882 0.769449 4 0.000167847 218.139 1 temp/bld_plt1_11_0_1.mzML153 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010152594 2273 ccms_peak/raw_data/diphen_calcurve_5ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903643 126360.0 340.847 0.437279 2 0.00012207 279.159 1 temp/diphen_calcurve_5ngmL_3.mzML2273 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005738623 2069 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903631 255970.0 318.348 0.218582 9 6.10352e-05 279.232 1 temp/skin_07_360_OF.mzML2069 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679518 294 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903622 82392.4 45.1519 1.85995 5 0.00038147 205.097 1 temp/skin_01_600_FH.mzML294 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006675278 131 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903599 140029.0 19.3024 1.7668 2 0.000457764 259.092 1 temp/skin_05_60_OF.mzML131 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010137636 209 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903585 76356.8 31.4894 0.826854 5 0.000137329 166.086 1 temp/derm_000092388.mzML209 1 D-phenylalanine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 166.086 165.079 0.0 N[C@H](Cc1ccccc1)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-/m1/s1""" COLNVLDHVKWLRT-MRVPVSSYSA-N 3.0 Positive MCE-DRUG 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-MRVPVSSYSA-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:CCMSLIB00010137636 CCMSLIB00005758428 563 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903574 84895.9 85.8151 2.41132 4 0.000701904 291.086 1 temp/skin_11_60_OF.mzML563 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00003135625 871 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903567 68966.6 138.273 1.36293 6 0.000396729 291.086 1 temp/skin_04_60_OF.mzML871 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013650515 941 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.903555 139157.0 145.437 31.6313 6 0.00863647 273.027 1 temp/skin_02_360_FH.mzML941 1 CCMSLIB00006120285 97 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903538 5172090.0 14.5914 0.684352 2 0.000106812 156.077 1 temp/skin_10_600_OF.mzML97 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00005435779 1725 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903534 92229.4 271.937 3.9566 6 0.00115967 293.098 1 temp/bld_plt1_01_600_1.mzML1725 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90348 463851.0 21.5348 2.00237 2 0.000518799 259.093 1 temp/skin_02_30_OF.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010102901 107 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903475 1299990.0 15.949 0.539221 4 0.000106812 198.085 1 temp/skin_05_120_UB.mzML107 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00006679469 549 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903419 45188.0 84.1258 1.2711 2 0.000228882 180.066 1 temp/bld_plt2_03_1440_1.mzML549 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010139352 1837 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903417 1271300.0 285.27 1.54348 3 0.000640869 415.211 1 temp/skin_10_720_FH.mzML1837 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003060632 1016 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9034 31943.7 152.396 0.788184 2 0.000213623 271.032 1 temp/derm_000092378.mzML1016 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00010152594 2152 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903396 169903.0 339.766 0.10932 2 3.05176e-05 279.159 1 temp/bld_plt1_11_480_1.mzML2152 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010150578 148 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903391 56614.6 22.2118 1.18915 3 0.000259399 218.139 1 temp/bld_plt1_07_30_1.mzML148 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003139085 133 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903386 43447.3 19.6725 4.15206 6 0.00149536 360.15 1 temp/skin_02_120_FH.mzML133 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00003139975 159 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903384 48778.2 23.7835 16.347 8 0.00341797 209.092 1 temp/bld_plt1_trep_10_120_T3.mzML159 1 Spectral Match to L-Kynurenine from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 209.089 208.214 1.0 2922830 1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139975 CCMSLIB00010129864 2056 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903365 94316.2 315.425 1.77634 5 0.000732422 412.322 1 temp/skin_08_360_FH.mzML2056 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00005738623 2035 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903361 254890.0 319.015 0.109291 8 3.05176e-05 279.232 1 temp/skin_07_120_FH.mzML2035 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010152594 2279 ccms_peak/raw_data/diphen_calcurve_10ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903332 107108.0 340.584 0.218639 3 6.10352e-05 279.159 1 temp/diphen_calcurve_10ngmL_3.mzML2279 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003139675 132 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903315 60006.6 19.2066 3.47311 5 0.00112915 325.113 1 temp/skin_03_360_FH.mzML132 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 1.0 57501 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139675 CCMSLIB00006675278 136 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903305 228822.0 19.7469 2.00237 2 0.000518799 259.093 1 temp/skin_02_240_OF.mzML136 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006679518 272 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903297 69610.3 42.1734 1.56236 5 0.000320435 205.097 1 temp/skin_02_30_OF.mzML272 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00000205818 165 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90327 79700.8 25.565 2.57244 2 0.000427246 166.086 1 temp/derm_000092431.mzML165 1 Massbank:CE000283 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205818 CCMSLIB00010108593 158 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903247 72738.1 23.8808 2.57244 4 0.000427246 166.086 1 temp/derm_000092447.mzML158 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010114511 2517 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903228 1018120.0 394.302 4.78856 21 0.00305176 637.305 1 temp/derm_000092424.mzML2517 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00003136956 1844 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903198 233444.0 289.281 4.17143 2 0.00244141 585.271 1 temp/bld_plt2_01_1440_1.mzML1844 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010125664 2524 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903194 34660.3 388.4 0.0 8 0.0 265.253 1 temp/skin_09_360_FH.mzML2524 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00006366909 886 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90314 69249.8 137.3 13.4194 5 0.00390625 291.086 1 temp/skin_02_360_FH.mzML886 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00000221719 98 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903138 3613470.0 14.4508 0.391058 2 6.10352e-05 156.077 1 temp/skin_11_120_FH.mzML98 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00000221371 99 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903136 680187.0 14.5214 2.43957 4 0.000366211 150.113 1 temp/skin_07_60_OF.mzML99 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006366826 892 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903131 82008.9 138.033 12.8952 6 0.00375366 291.086 1 temp/skin_04_360_FH.mzML892 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00005738623 2368 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903129 117551.0 372.776 0.655747 8 0.000183105 279.232 1 temp/bld_plt2_04_90_1.mzML2368 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135796 909 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903124 97153.5 138.729 0.450391 3 0.00012207 271.032 1 temp/bld_plt2_03_240_1.mzML909 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010114542 2646 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903098 46660.5 419.489 1.82693 6 0.000488281 267.268 1 temp/bld_plt2_07_90_1.mzML2646 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00006681219 297 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903085 31046.0 45.24 0.0 5 0.0 175.119 1 temp/skin_05_30_UB.mzML297 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00005738623 2067 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903077 475408.0 321.031 0.765038 9 0.000213623 279.232 1 temp/skin_03_0_OF.mzML2067 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005770161 1761 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903018 100459.0 274.542 0.746558 7 0.000213623 286.144 1 temp/skin_02_90_FH.mzML1761 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005770161 CCMSLIB00000221217 892 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903017 62433.7 137.614 3.6694 4 0.00106812 291.086 1 temp/skin_11_360_FH.mzML892 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010139352 1807 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90301 158410.0 284.956 1.61698 2 0.000671387 415.212 1 temp/bld_plt2_05_120_1.mzML1807 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003138556 2373 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.903006 72621.0 365.121 1.72767 6 0.000518799 300.29 1 temp/skin_05_360_UB.mzML2373 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00006675278 133 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902983 234604.0 19.2244 2.35573 2 0.000610352 259.093 1 temp/skin_09_480_OF.mzML133 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902936 769738.0 21.1851 2.35573 2 0.000610352 259.093 1 temp/skin_05_0_FH.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005884958 356 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902916 238195.0 56.8561 73.5912 6 0.0134735 183.099 1 temp/skin_01_240_FH.mzML356 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00006356283 1752 ccms_peak/raw_data/skin_blank_21.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902915 60034.7 261.262 83.4303 2 0.0147705 177.055 1 temp/skin_blank_21.mzML1752 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006366909 543 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9029 71790.1 85.8609 12.2662 5 0.00357056 291.086 1 temp/skin_08_60_FH.mzML543 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010152594 2133 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902897 132067.0 340.203 3.71687 2 0.0010376 279.158 1 temp/bld_plt2_08_360_1.mzML2133 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005738623 2047 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902859 179758.0 319.496 0.218582 8 6.10352e-05 279.232 1 temp/skin_08_30_FH.mzML2047 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000221217 563 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902842 81466.4 85.3611 2.51616 4 0.000732422 291.086 1 temp/skin_11_0_FH.mzML563 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003138556 2333 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902818 91320.4 362.765 2.43906 6 0.000732422 300.29 1 temp/skin_08_480_FH.mzML2333 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00010114338 2255 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902803 169294.0 346.67 2.07092 9 0.000549316 265.252 1 temp/skin_03_1440_OF.mzML2255 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006680056 1486 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902796 133195.0 233.3 1.6361 14 0.000762939 466.317 1 temp/bld_plt1_05_480_1.mzML1486 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680056 CCMSLIB00003137464 2437 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902786 117959.0 387.432 2.83383 9 0.000762939 269.227 1 temp/bld_plt2_01_240_1.mzML2437 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00013655151 232 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.902756 90258.4 35.2715 1.62264 7 0.00038147 235.092 1 temp/bld_plt1_11_120_1.mzML232 1 CCMSLIB00000221217 893 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902741 62506.9 136.863 2.0968 4 0.000610352 291.086 1 temp/skin_03_60_FH.mzML893 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005435779 1564 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902687 75044.2 243.18 3.54012 6 0.0010376 293.098 1 temp/bld_plt2_08_60_1.mzML1564 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654421 1347 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.902668 322401.0 207.509 2.80205 7 0.000793457 283.169 1 temp/skin_05_0_OF.mzML1347 1 CCMSLIB00004719177 155 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902664 148113.0 22.9293 1.14997 2 0.000289917 252.109 1 temp/skin_03_30_UB.mzML155 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003135259 2768 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902647 53561.7 435.75 6.39154 2 0.00134277 210.087 1 temp/derm_000092432.mzML2768 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006366826 928 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902647 70543.8 139.804 12.0565 6 0.00350952 291.086 1 temp/skin_11_90_FH.mzML928 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00003136870 2190 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902635 150035.0 343.801 2.37019 11 0.000671387 283.264 1 temp/bld_plt1_11_0_1.mzML2190 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005435514 1493 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902623 377634.0 232.305 0.88495 17 0.000396729 448.306 1 temp/derm_000092420.mzML1493 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00010149160 2270 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902606 269522.0 349.026 0.101646 8 6.10352e-05 600.468 1 temp/skin_10_480_OF.mzML2270 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006681219 298 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902594 23689.8 45.4295 0.697071 6 0.00012207 175.119 1 temp/skin_05_0_OF.mzML298 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00005435780 297 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902551 96423.9 46.423 2.51828 8 0.000793457 315.08 1 temp/bld_plt1_02_480_1.mzML297 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013655151 227 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.90254 83676.8 35.0091 1.81736 8 0.000427246 235.092 1 temp/bld_plt1_01_600_1.mzML227 1 CCMSLIB00010145118 1815 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902536 59272.7 286.456 0.624725 4 0.000183105 293.098 1 temp/bld_plt1_03_90_1.mzML1815 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010129864 2090 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902531 147145.0 317.543 1.40627 6 0.000579834 412.322 1 temp/skin_11_60_OF.mzML2090 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00006366909 903 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902513 84129.6 137.824 13.1049 5 0.0038147 291.086 1 temp/skin_03_240_OF.mzML903 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005738623 1982 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902513 192681.0 311.99 0.437164 11 0.00012207 279.232 1 temp/bld_plt2_10_240_1.mzML1982 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005883630 144 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9025 90644.1 21.688 2.16647 5 0.000366211 169.036 1 temp/bld_plt2_04_90_1.mzML144 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005435779 889 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902484 114009.0 135.548 4.16484 5 0.0012207 293.098 1 temp/bld_plt2_03_1440_1.mzML889 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006675278 132 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90248 163986.0 19.2785 2.23795 2 0.000579834 259.093 1 temp/skin_05_30_OF.mzML132 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00000223089 883 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902478 85544.3 137.366 2.30648 5 0.000671387 291.086 1 temp/skin_02_1440_OF.mzML883 1 Massbank:PR100262 (+)-Catechin|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 154-23-4 Oc(c3)c(O)cc(c3)[C@@H](O1)[C@@H](O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223089 CCMSLIB00005435515 1476 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902476 183812.0 233.509 0.141845 15 6.10352e-05 430.295 1 temp/bld_plt1_01_120_1.mzML1476 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00005436240 108 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902442 573807.0 15.9308 1.92247 2 0.000701904 365.106 1 temp/skin_04_240_FH.mzML108 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013649586 2510 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.902433 245955.0 396.429 1.3059 12 0.000854492 654.331 1 temp/derm_000092421.mzML2510 1 CCMSLIB00010114511 2523 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902368 899505.0 394.863 4.69279 21 0.00299072 637.305 1 temp/derm_000092450.mzML2523 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00010145054 230 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902343 50304.1 35.618 0.179418 5 3.05176e-05 170.092 1 temp/bld_plt2_08_360_1.mzML230 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00010114511 2523 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902319 698774.0 397.687 5.17164 20 0.0032959 637.305 1 temp/derm_000092431.mzML2523 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00010152594 2247 ccms_peak/raw_data/derm_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902317 95738.1 338.985 0.10932 3 3.05176e-05 279.159 1 temp/derm_blk_01.mzML2247 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003142438 393 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902317 165269.0 61.1448 1.0955 4 0.000198364 181.072 1 temp/bld_plt1_02_0_1.mzML393 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00003138424 2059 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902285 58712.4 318.348 29.0843 3 0.0088501 304.3 1 temp/skin_10_1440_OF.mzML2059 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003138556 2333 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90228 48516.5 364.155 1.93092 5 0.000579834 300.29 1 temp/skin_02_120_UB.mzML2333 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00013654421 1578 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.902272 331039.0 242.398 0.646627 6 0.000183105 283.17 1 temp/skin_05_90_OF.mzML1578 1 CCMSLIB00003138424 2066 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902241 112718.0 317.437 29.8867 3 0.00909424 304.3 1 temp/skin_04_120_OF.mzML2066 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00004694538 443 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902218 60365.1 67.464 64.131 5 0.0131531 205.084 1 temp/skin_03_720_OF.mzML443 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00010122949 204 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902167 140417.0 30.0314 1.33239 7 0.000274658 206.139 1 temp/skin_09_600_OF.mzML204 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00013654421 1553 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.902165 355333.0 242.573 2.47874 5 0.000701904 283.169 1 temp/skin_07_30_UB.mzML1553 1 CCMSLIB00006675278 136 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902159 263081.0 19.9768 1.64901 2 0.000427246 259.092 1 temp/skin_07_0_OF.mzML136 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010135391 177 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902141 77516.4 27.0746 0.148044 6 3.05176e-05 206.139 1 temp/skin_01_1440_FH.mzML177 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00010145054 155 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902127 58405.6 23.3018 0.717671 5 0.00012207 170.093 1 temp/bld_plt2_02_360_1.mzML155 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00003138721 1841 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902127 219308.0 289.08 2.73334 14 0.000976562 357.279 1 temp/bld_plt1_10_600_1.mzML1841 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-2H2O 357.278 0.0 1.0 474259 3.0 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138721 CCMSLIB00010149160 2087 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902113 202052.0 324.629 0.304938 8 0.000183105 600.468 1 temp/skin_07_1440_FH.mzML2087 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010139352 1894 ccms_peak/raw_data/skin_blank_24.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902101 105310.0 281.617 1.24948 2 0.000518799 415.212 1 temp/skin_blank_24.mzML1894 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003137464 2454 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902072 57538.7 387.059 2.38041 8 0.000640869 269.227 1 temp/bld_plt2_08_1440_1.mzML2454 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00013650515 955 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.902052 239829.0 147.839 30.9607 6 0.00845337 273.027 1 temp/skin_07_720_OF.mzML955 1 CCMSLIB00010145054 172 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.902009 51462.9 26.1817 0.717671 5 0.00012207 170.092 1 temp/bld_plt1_04_60_1.mzML172 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00010114338 2514 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901996 27354.9 388.95 2.07092 7 0.000549316 265.252 1 temp/skin_09_0_FH.mzML2514 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005883630 148 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90199 108912.0 21.3763 1.08323 5 0.000183105 169.036 1 temp/bld_plt2_03_120_1.mzML148 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005738623 2059 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901961 132021.0 320.308 0.546456 10 0.000152588 279.232 1 temp/skin_08_120_OF.mzML2059 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2068 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90193 296763.0 317.83 0.437164 10 0.00012207 279.232 1 temp/skin_09_120_UB.mzML2068 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010150578 153 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901928 73421.1 22.7364 0.769449 4 0.000167847 218.139 1 temp/bld_plt2_04_120_1.mzML153 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003136765 2158 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901882 74517.9 342.747 1.40057 12 0.000396729 283.263 1 temp/bld_plt1_05_60_1.mzML2158 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00006366909 878 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90188 96093.0 138.007 12.8952 5 0.00375366 291.086 1 temp/skin_02_360_UB.mzML878 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003138424 2004 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901814 79596.5 313.348 30.3881 3 0.00924683 304.3 1 temp/bld_plt2_trep_10_120_T3.mzML2004 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005738623 2048 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901761 167283.0 318.668 0.546456 9 0.000152588 279.232 1 temp/skin_10_30_OF.mzML2048 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010150578 157 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901751 82625.5 23.3753 0.5596 4 0.00012207 218.139 1 temp/bld_plt1_09_120_1.mzML157 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00000207587 1967 ccms_peak/raw_data/diphen_1ugmL_test_LC_retention_correct_checkcoltemp.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901745 85443.1 300.574 0.666073 2 0.000152588 229.086 1 temp/diphen_1ugmL_test_LC_retention_correct_checkcoltemp.mzML1967 1 Massbank:EA023003 Benzophenone-3|2-Hydroxy-4-methoxybenzophenone|(2-hydroxy-4-methoxy-phenyl)-phenyl-methanone ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 229.086 0.0 1.0 131-57-7 c1(C(c2ccccc2)=O)c(cc(OC)cc1)O 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207587 CCMSLIB00013655151 119 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.901735 183010.0 17.6291 2.72604 8 0.000640869 235.093 1 temp/bld_plt2_11_240_1.mzML119 1 CCMSLIB00013655151 224 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.901703 86749.6 34.2802 2.2717 6 0.000534058 235.093 1 temp/bld_plt1_11_30_1.mzML224 1 CCMSLIB00013655151 216 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.901693 84896.3 33.7332 2.14189 6 0.00050354 235.092 1 temp/bld_plt1_03_480_1.mzML216 1 CCMSLIB00013655151 215 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.901653 78416.5 33.7766 1.94717 6 0.000457764 235.092 1 temp/bld_plt1_10_120_1.mzML215 1 CCMSLIB00010102901 108 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901627 1344270.0 15.6114 0.539221 4 0.000106812 198.085 1 temp/skin_07_600_OF.mzML108 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00005738623 2336 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901607 102566.0 372.041 0.327873 8 9.15527e-05 279.232 1 temp/bld_plt1_11_30_1.mzML2336 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005770161 1772 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.9016 77375.4 275.081 0.319953 6 9.15527e-05 286.144 1 temp/skin_01_480_UB.mzML1772 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005770161 CCMSLIB00000207571 1528 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901596 48301.8 238.139 1.11182 2 0.000213623 192.138 1 temp/bld_plt1_09_360_1.mzML1528 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00010130194 479 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901594 28668.5 73.3099 1.41356 2 0.000289917 205.097 1 temp/bld_plt2_04_1440_1.mzML479 1 DL-Tryptophan ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 205.097 204.09 1.0 NC(Cc1c[nH]c2ccccc12)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)""" QIVBCDIJIAJPQS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00010130194 CCMSLIB00003134732 2334 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901554 67823.6 363.319 2.74394 5 0.000823975 300.29 1 temp/skin_01_480_FH.mzML2334 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 1.0 544310 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) 3.0 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 CCMSLIB00003136528 2444 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901543 82888.2 388.65 2.38041 10 0.000640869 269.227 1 temp/bld_plt1_09_1440_1.mzML2444 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00005738623 2350 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901531 121071.0 371.648 0.98362 9 0.000274658 279.232 1 temp/bld_plt2_11_60_1.mzML2350 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655151 223 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.901515 61752.9 33.9801 2.72604 6 0.000640869 235.093 1 temp/bld_plt2_08_60_1.mzML223 1 CCMSLIB00006356283 1782 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901498 58150.4 263.039 82.827 2 0.0146637 177.055 1 temp/diphen_calcurve_25ngmL_2_2.mzML1782 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003136025 2011 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901492 96148.5 313.193 3.71064 3 0.00112915 304.3 1 temp/skin_08_0_OF.mzML2011 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013654623 1033 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.901446 34964.7 159.478 3.67404 6 0.00109863 299.027 1 temp/bld_plt1_trep_09_120_T3.mzML1033 1 CCMSLIB00005738623 2367 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901441 188298.0 374.063 0.218582 9 6.10352e-05 279.232 1 temp/bld_plt1_07_30_1.mzML2367 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010152594 2133 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901433 138263.0 339.518 4.70075 2 0.00131226 279.158 1 temp/bld_plt1_02_60_1.mzML2133 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135796 914 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901432 82654.4 137.567 0.450391 4 0.00012207 271.032 1 temp/derm_000092372.mzML914 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010145118 1184 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901412 92841.8 181.502 0.832966 5 0.000244141 293.098 1 temp/bld_plt2_04_90_1.mzML1184 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005883630 141 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901387 149354.0 21.3531 1.71512 5 0.000289917 169.036 1 temp/bld_plt1_trep_07_120_T2.mzML141 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00004719177 153 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901385 118894.0 22.9237 0.363147 2 9.15527e-05 252.109 1 temp/skin_08_720_OF.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003135498 1561 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901326 85338.3 244.08 0.104121 6 3.05176e-05 293.098 1 temp/bld_plt2_03_120_1.mzML1561 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00010108593 167 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901326 65278.6 25.1894 2.57244 5 0.000427246 166.086 1 temp/derm_000092421.mzML167 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00006366909 789 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90131 92279.3 122.704 12.8952 5 0.00375366 291.086 1 temp/skin_08_600_FH.mzML789 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013655151 219 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.901303 62480.3 33.421 2.3366 7 0.000549316 235.093 1 temp/bld_plt2_09_30_1.mzML219 1 CCMSLIB00010114511 2515 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901285 451977.0 396.972 4.9801 19 0.00317383 637.305 1 temp/derm_000092376.mzML2515 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00010152594 2307 ccms_peak/raw_data/diphen_calcurve_blk_5.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901255 74499.2 340.859 0.10932 3 3.05176e-05 279.159 1 temp/diphen_calcurve_blk_5.mzML2307 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003142438 386 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901251 150633.0 59.7019 0.421346 4 7.62939e-05 181.072 1 temp/bld_plt2_08_09_1.mzML386 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00003135498 1079 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901224 114097.0 166.703 0.937087 5 0.000274658 293.098 1 temp/bld_plt2_03_30_1.mzML1079 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00003142438 393 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901214 222263.0 60.7057 1.0955 4 0.000198364 181.072 1 temp/bld_plt1_trep_09_120_T1.mzML393 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00013650515 950 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.901206 112565.0 144.701 30.9607 6 0.00845337 273.027 1 temp/skin_11_30_UB.mzML950 1 CCMSLIB00006120285 97 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901201 6405700.0 14.2231 0.586587 2 9.15527e-05 156.077 1 temp/skin_10_30_FH.mzML97 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00010139346 1819 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901182 140027.0 284.63 1.39648 4 0.000579834 415.212 1 temp/bld_plt2_02_120_1.mzML1819 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010139352 1803 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90117 155855.0 285.177 1.02898 3 0.000427246 415.212 1 temp/bld_plt1_01_0_1.mzML1803 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00000221371 221 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901166 77484.4 32.7052 2.54122 4 0.00038147 150.113 1 temp/skin_11_0_FH.mzML221 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00013655151 231 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.90113 66371.6 35.2221 2.20679 6 0.000518799 235.093 1 temp/bld_plt1_01_720_1.mzML231 1 CCMSLIB00003138424 2056 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901121 136595.0 315.486 29.5858 3 0.00900269 304.3 1 temp/skin_03_0_FH.mzML2056 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005435779 1095 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901113 88352.8 167.807 3.9566 5 0.00115967 293.098 1 temp/bld_plt2_04_120_1.mzML1095 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000577929 463 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901055 41305.2 72.1611 13.3914 4 0.00274658 205.097 1 temp/bld_plt1_03_480_1.mzML463 1 D-TRYPTOPHAN LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 205.1 204.09 0.0 153-94-6 9060 c1cccc2c1c(c[nH]2)C[C@@H](N)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 1.0 Positive GNPS-EMBL-MCF 205.1 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:CCMSLIB00000577929 CCMSLIB00006679654 214 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901036 46406.8 33.0197 4.04737 4 0.000656128 162.113 1 temp/bld_plt2_10_30_1.mzML214 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00003139779 106 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901025 965016.0 15.5256 0.539221 5 0.000106812 198.085 1 temp/skin_02_1440_UB.mzML106 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00004719177 153 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901013 157173.0 22.696 0.786819 2 0.000198364 252.109 1 temp/skin_01_480_UB.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00000221371 209 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.901013 99317.7 30.903 3.45606 4 0.000518799 150.112 1 temp/skin_10_30_FH.mzML209 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010107223 1152 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900998 75878.1 181.346 0.645492 7 0.00012207 189.112 1 temp/skin_01_720_OF.mzML1152 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003136956 1840 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900977 316732.0 289.761 4.06714 2 0.00238037 585.271 1 temp/bld_plt1_07_120_1.mzML1840 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00006679518 275 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900895 78637.8 42.1272 0.892775 5 0.000183105 205.097 1 temp/bld_plt1_07_30_1.mzML275 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00000207571 1510 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900824 64738.1 236.078 2.06481 2 0.000396729 192.138 1 temp/bld_plt2_trep_09_120_T2.mzML1510 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00010144922 1850 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900821 81149.5 283.616 0.383507 7 0.00012207 318.3 1 temp/skin_03_60_FH.mzML1850 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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 CCMSLIB00006678666 273 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900807 67902.6 42.3916 1.04157 5 0.000213623 205.097 1 temp/skin_09_30_UB.mzML273 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00005883630 145 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900778 141994.0 21.4702 1.44431 5 0.000244141 169.036 1 temp/bld_plt2_01_1440_1.mzML145 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00000567923 2139 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900758 239722.0 328.866 2.27867 11 0.000640869 281.248 1 temp/skin_08_600_UB.mzML2139 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006366909 785 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900657 63911.3 123.836 13.6291 5 0.00396729 291.086 1 temp/skin_05_60_UB.mzML785 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003138424 2056 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900638 57403.2 314.575 29.6861 3 0.0090332 304.3 1 temp/skin_05_480_UB.mzML2056 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013655151 212 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.900598 84492.8 32.7854 2.85585 6 0.000671387 235.093 1 temp/bld_plt1_11_90_1.mzML212 1 CCMSLIB00006356283 1682 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900591 56540.0 263.15 83.4303 2 0.0147705 177.055 1 temp/bld_plt2_01_480_1.mzML1682 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005738623 2055 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90058 384407.0 318.775 0.765038 10 0.000213623 279.232 1 temp/skin_08_240_FH.mzML2055 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005736064 2464 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90054 208641.0 392.601 3.47226 12 0.000976562 281.248 1 temp/bld_plt1_02_0_1.mzML2464 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013654763 1421 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.900532 474433.0 213.691 1.34555 6 0.000366211 272.165 1 temp/skin_01_600_OF.mzML1421 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00000221371 101 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900529 2546130.0 15.0543 2.84616 4 0.000427246 150.113 1 temp/skin_05_240_FH.mzML101 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010145118 1176 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900528 67841.4 181.935 1.45769 5 0.000427246 293.098 1 temp/bld_plt2_04_720_1.mzML1176 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136956 1839 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900526 131350.0 289.867 4.38 2 0.00256348 585.272 1 temp/bld_plt2_trep_07_120_T2.mzML1839 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005720266 2454 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900519 66621.9 386.232 1.46722 3 0.000427246 291.195 1 temp/skin_07_90_OF.mzML2454 1 Octinoxate LC-ESI Orbitrap Commercial Daniel Petras Ralph Torres M+H 291.195 291.195 1.0 CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720266 CCMSLIB00005435779 1661 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900513 57240.6 261.139 3.01951 5 0.00088501 293.098 1 temp/bld_plt2_08_480_1.mzML1661 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135498 401 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90051 101024.0 60.3387 0.624724 5 0.000183105 293.098 1 temp/bld_plt2_blk_01.mzML401 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00003135259 2744 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900496 57758.2 437.576 6.02839 2 0.00126648 210.087 1 temp/derm_000092451.mzML2744 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000223089 878 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900451 49040.7 138.019 1.46776 5 0.000427246 291.087 1 temp/skin_08_60_FH.mzML878 1 Massbank:PR100262 (+)-Catechin|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 154-23-4 Oc(c3)c(O)cc(c3)[C@@H](O1)[C@@H](O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223089 CCMSLIB00010148019 1881 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900438 118599.0 292.808 1.01627 10 0.000305176 300.29 1 temp/skin_07_600_FH.mzML1881 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00000567923 2125 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90043 385742.0 327.293 1.95315 11 0.000549316 281.248 1 temp/skin_08_600_FH.mzML2125 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006675278 130 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900424 304869.0 19.4904 1.64901 2 0.000427246 259.092 1 temp/skin_01_60_UB.mzML130 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.90037 641520.0 21.066 1.88459 2 0.000488281 259.092 1 temp/skin_01_480_FH.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010102901 107 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900365 1659270.0 15.7264 0.385158 4 7.62939e-05 198.085 1 temp/skin_03_1440_UB.mzML107 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003139700 2466 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900345 104928.0 383.277 1.96151 4 0.000610352 311.165 1 temp/skin_10_240_UB.mzML2466 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 1.0 70356091 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 3.0 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 CCMSLIB00003136765 2703 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900325 77435.3 414.009 1.07736 12 0.000305176 283.263 1 temp/skin_03_60_UB.mzML2703 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010108593 298 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900314 114065.0 46.482 2.48057 5 0.000411987 166.086 1 temp/bld_plt2_trep_09_120_T1.mzML298 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010145118 1087 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900303 113982.0 166.471 0.832966 5 0.000244141 293.098 1 temp/bld_plt2_04_90_1.mzML1087 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005464429 168 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900297 44975.5 24.9135 1.53251 7 0.000320435 209.092 1 temp/bld_plt2_09_480_1.mzML168 1 KYNURENINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 209.092 208.085 1.0 343-65-7 N[C@@H](CC(=O)C1=CC=CC=C1N)C(O)=O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 1.0 Positive GNPS-MSMLS 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464429 CCMSLIB00003136365 121 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900292 144923.0 17.7568 2.38968 2 0.000915527 383.116 1 temp/bld_plt1_03_360_1.mzML121 1 Spectral Match to .beta.-D-Glucose from NIST14 ESI QQQ Isolated Data from Edlund, McLean, Dorrestein Data deposited by aedlund 2M+Na 383.117 180.063 1.0 492615 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 383.117 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 WQZGKKKJIJFFOK-VFUOTHLCSA-N WQZGKKKJIJFFOK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides|Flavonoids Disaccharides|Flavones|Monosaccharides|Polysaccharides Carbohydrates|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136365 CCMSLIB00005738623 2780 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900286 90971.4 441.479 0.109291 7 3.05176e-05 279.232 1 temp/bld_plt2_04_1440_1.mzML2780 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000567955 1880 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900262 66965.9 292.137 1.95315 9 0.000549316 281.248 1 temp/skin_09_600_UB.mzML1880 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005463897 1847 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900236 152936.0 292.506 0.683333 15 0.000244141 357.279 1 temp/bld_plt1_05_1440_1.mzML1847 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00006675278 136 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900235 257931.0 20.156 2.00237 2 0.000518799 259.093 1 temp/skin_05_60_FH.mzML136 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010139352 1813 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900217 152963.0 284.446 1.39648 2 0.000579834 415.212 1 temp/bld_plt1_trep_09_120_T1.mzML1813 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900213 591381.0 21.3688 2.47352 2 0.000640869 259.093 1 temp/skin_08_720_UB.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00004694538 434 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900193 67472.8 66.6845 63.6846 5 0.0130615 205.084 1 temp/skin_05_720_UB.mzML434 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00005736064 2487 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900161 261553.0 393.001 3.25524 12 0.000915527 281.248 1 temp/bld_plt2_09_0_1.mzML2487 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005435779 1291 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900131 88507.4 199.236 4.58133 5 0.00134277 293.098 1 temp/bld_plt2_04_1440_1.mzML1291 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00000567923 2470 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900119 113652.0 393.389 2.27867 11 0.000640869 281.248 1 temp/bld_plt1_04_600_1.mzML2470 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006416954 133 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900117 75185.6 19.5317 24.8138 3 0.00665283 268.103 1 temp/skin_09_120_UB.mzML133 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416954 CCMSLIB00006675278 144 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900065 380425.0 21.3144 1.29565 2 0.000335693 259.092 1 temp/skin_04_0_OF.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010129864 2063 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900039 196380.0 319.188 0.740141 6 0.000305176 412.321 1 temp/skin_09_720_FH.mzML2063 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00006675278 134 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900034 245001.0 19.5832 0.942293 2 0.000244141 259.092 1 temp/skin_05_60_UB.mzML134 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900034 526135.0 21.1137 1.06008 2 0.000274658 259.092 1 temp/skin_03_30_FH.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010139352 1828 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900027 143649.0 284.806 1.54348 3 0.000640869 415.212 1 temp/bld_plt2_trep_09_120_T3.mzML1828 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135796 894 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.900022 53508.7 138.556 0.675586 3 0.000183105 271.032 1 temp/bld_plt2_07_240_1.mzML894 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006356283 1734 ccms_peak/raw_data/diphen_calcurve_blk_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899997 74195.5 262.98 83.7751 2 0.0148315 177.055 1 temp/diphen_calcurve_blk_1.mzML1734 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010150835 169 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899994 55703.0 25.0838 0.918727 3 0.000152588 166.086 1 temp/derm_000092425.mzML169 1 L-phenylalanine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 166.086 165.079 1.0 N[C@@H](Cc1ccccc1)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""" COLNVLDHVKWLRT-QMMMGPOBSA-N 3.0 Positive MCE-DRUG 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010150835 CCMSLIB00010145118 1187 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899964 92611.3 183.71 0.937087 5 0.000274658 293.098 1 temp/bld_plt2_01_480_1.mzML1187 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003142438 401 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899955 118932.0 61.4902 1.17977 4 0.000213623 181.072 1 temp/bld_plt2_10_720_1.mzML401 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00010141355 2112 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899885 118121.0 328.136 0.490377 2 0.000152588 311.164 1 temp/skin_10_120_UB.mzML2112 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00006679469 624 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899882 50572.0 95.0424 1.86428 2 0.000335693 180.066 1 temp/bld_plt1_08_240_1.mzML624 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00013643966 2494 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.899864 248340.0 394.818 0.559672 15 0.000366211 654.332 1 temp/derm_000092384.mzML2494 1 CCMSLIB00013655151 211 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.899863 92006.3 32.7186 1.94717 6 0.000457764 235.092 1 temp/bld_plt1_01_360_1.mzML211 1 CCMSLIB00003138556 2378 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899841 75872.6 364.878 2.13417 6 0.000640869 300.29 1 temp/skin_04_600_UB.mzML2378 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89984 366926.0 21.2974 1.06008 2 0.000274658 259.092 1 temp/skin_01_480_OF.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005738623 2344 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899839 60465.2 373.574 0.327873 8 9.15527e-05 279.232 1 temp/bld_plt1_08_240_1.mzML2344 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010148019 1911 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899809 266964.0 294.345 0.508136 8 0.000152588 300.29 1 temp/skin_05_600_FH.mzML1911 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005464217 532 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899768 63046.0 82.0471 1.01688 2 0.000183105 180.066 1 temp/bld_plt2_09_0_1.mzML532 1 HIPPURATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 180.066 179.058 1.0 495-69-2 OC(=O)CNC(=O)C1=CC=CC=C1 """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 1.0 Positive GNPS-MSMLS 180.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464217 CCMSLIB00000207571 1553 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899748 82397.2 237.506 2.06481 2 0.000396729 192.138 1 temp/skin_03_360_FH.mzML1553 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00006679654 219 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899731 35095.5 33.3789 3.29437 4 0.000534058 162.113 1 temp/bld_plt1_11_120_1.mzML219 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00013654763 1386 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.899725 590238.0 212.459 2.57897 6 0.000701904 272.164 1 temp/skin_09_480_FH.mzML1386 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003139700 2460 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899712 123790.0 383.81 1.07883 5 0.000335693 311.164 1 temp/skin_08_480_OF.mzML2460 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 1.0 70356091 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 3.0 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 CCMSLIB00006681690 303 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899695 44805.3 46.2754 0.259941 5 4.57764e-05 176.103 1 temp/skin_03_30_UB.mzML303 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00010145118 1680 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899682 68554.1 258.037 0.416483 5 0.00012207 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML1680 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010114511 2538 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899682 627986.0 396.456 4.78856 19 0.00305176 637.305 1 temp/derm_000092452.mzML2538 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00000221719 135 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899677 60941.5 20.0677 1.46647 4 0.000228882 156.077 1 temp/skin_08_0_OF.mzML135 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00010102901 107 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899672 1183360.0 15.744 0.231095 4 4.57764e-05 198.085 1 temp/skin_05_600_UB.mzML107 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00000579756 1541 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899667 72662.4 237.703 1.58832 4 0.000305176 192.138 1 temp/skin_05_30_UB.mzML1541 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00010150578 160 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899632 115185.0 23.2846 1.1192 3 0.000244141 218.139 1 temp/bld_plt2_05_120_1.mzML160 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00005463897 1836 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899612 196334.0 293.171 0.170833 15 6.10352e-05 357.279 1 temp/bld_plt1_02_600_1.mzML1836 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00013654763 1391 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.899588 331883.0 214.546 1.79406 5 0.000488281 272.165 1 temp/skin_02_720_FH.mzML1391 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00005883947 440 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899538 45950.5 68.0762 63.6846 6 0.0130615 205.084 1 temp/skin_03_720_UB.mzML440 1 D-TRYPTOPHAN - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883947 CCMSLIB00013650515 942 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.899505 190080.0 147.244 30.7372 6 0.00839233 273.027 1 temp/skin_10_120_UB.mzML942 1 CCMSLIB00013650515 923 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.89948 193291.0 146.247 29.843 6 0.00814819 273.027 1 temp/skin_05_720_FH.mzML923 1 CCMSLIB00005883947 449 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899478 54837.8 69.5966 64.9494 6 0.0133209 205.084 1 temp/skin_09_1440_OF.mzML449 1 D-TRYPTOPHAN - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883947 CCMSLIB00010152594 2166 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899466 89401.7 340.825 0.765238 2 0.000213623 279.159 1 temp/bld_plt1_01_720_1.mzML2166 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006366826 864 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899458 58715.9 137.477 11.3226 6 0.0032959 291.087 1 temp/skin_02_30_OF.mzML864 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00006366743 884 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899444 57004.0 137.913 11.8468 4 0.00344849 291.087 1 temp/skin_09_240_UB.mzML884 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00003134529 987 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89941 126216.0 151.189 1.24945 5 0.000366211 293.098 1 temp/bld_plt2_02_360_1.mzML987 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003134732 2344 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899398 98281.2 363.407 2.33743 6 0.000701904 300.29 1 temp/skin_09_30_OF.mzML2344 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 1.0 544310 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) 3.0 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 CCMSLIB00003135498 1178 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899398 84535.6 181.969 0.832966 5 0.000244141 293.098 1 temp/bld_plt2_03_60_1.mzML1178 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00013650515 934 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.899386 241265.0 145.964 30.7372 6 0.00839233 273.027 1 temp/skin_08_1440_FH.mzML934 1 CCMSLIB00010148019 1889 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899356 92324.5 293.948 0.406509 8 0.00012207 300.29 1 temp/skin_01_720_UB.mzML1889 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899348 321694.0 16.1137 1.42096 2 0.000518799 365.106 1 temp/skin_07_240_UB.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005435780 216 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899298 87314.9 32.7597 3.00256 7 0.000946045 315.08 1 temp/bld_plt1_10_600_1.mzML216 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899295 471370.0 21.46 0.942293 2 0.000244141 259.092 1 temp/skin_02_360_FH.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003136025 2002 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899244 41423.9 311.074 3.61035 3 0.00109863 304.3 1 temp/skin_10_720_FH.mzML2002 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00006675278 131 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899235 207491.0 19.0094 2.70909 2 0.000701904 259.093 1 temp/skin_07_30_FH.mzML131 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003139410 1829 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899225 71860.6 287.961 3.85248 6 0.00112915 293.098 1 temp/bld_plt1_07_120_1.mzML1829 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H 293.097 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139410 CCMSLIB00010152594 2186 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899225 75452.6 340.712 1.0932 2 0.000305176 279.159 1 temp/bld_plt2_trep_10_120_T1.mzML2186 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005883630 140 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899208 221233.0 20.9733 2.0762 5 0.000350952 169.036 1 temp/bld_plt1_10_360_1.mzML140 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005738623 2333 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8992 130124.0 373.597 0.765038 9 0.000213623 279.232 1 temp/bld_plt1_01_120_1.mzML2333 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010114511 2523 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899196 389094.0 394.193 5.6505 20 0.00360107 637.306 1 temp/derm_000092418.mzML2523 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00003136956 2717 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899192 72945.5 432.613 3.23286 2 0.00189209 585.271 1 temp/bld_plt1_11_90_1.mzML2717 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005883630 142 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899192 201325.0 21.1934 1.53458 5 0.000259399 169.036 1 temp/bld_plt1_09_120_1.mzML142 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010108593 167 ccms_peak/raw_data/derm_000092429.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899179 65396.6 25.177 2.38869 4 0.000396729 166.086 1 temp/derm_000092429.mzML167 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00006366909 920 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899157 66858.8 139.082 11.9516 5 0.003479 291.087 1 temp/skin_11_240_OF.mzML920 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005738623 2339 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899123 96778.4 372.576 1.85795 9 0.000518799 279.233 1 temp/bld_plt1_02_0_1.mzML2339 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000567923 2468 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899066 98076.5 392.963 2.49569 12 0.000701904 281.248 1 temp/bld_plt1_05_60_1.mzML2468 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00000207571 1604 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899054 42550.7 237.035 1.58832 2 0.000305176 192.138 1 temp/diphen_calcurve_25ngmL_2_3.mzML1604 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00003136099 161 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899037 43642.8 24.2741 2.26227 7 0.000473022 209.092 1 temp/bld_plt2_09_0_1.mzML161 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00003135796 950 ccms_peak/raw_data/skin_blank_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.899009 83660.4 139.519 1.12598 4 0.000305176 271.032 1 temp/skin_blank_03.mzML950 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005463897 1859 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898996 314289.0 292.42 0.0854167 15 3.05176e-05 357.279 1 temp/bld_plt1_03_480_1.mzML1859 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00010152594 2155 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898986 138653.0 338.892 0.327959 2 9.15527e-05 279.159 1 temp/bld_plt1_09_360_1.mzML2155 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010114511 2502 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89898 411461.0 394.677 5.07587 17 0.00323486 637.305 1 temp/derm_000092447.mzML2502 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00013655151 213 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.898978 79655.7 33.0369 3.18037 6 0.000747681 235.093 1 temp/bld_plt2_07_0_1.mzML213 1 CCMSLIB00005435514 1485 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898967 146068.0 232.594 0.544585 16 0.000244141 448.306 1 temp/bld_plt1_07_600_1.mzML1485 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00006366743 875 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898936 39352.8 137.996 13.5242 4 0.00393677 291.086 1 temp/skin_04_30_OF.mzML875 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00003139779 105 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898933 754726.0 15.4089 0.616252 5 0.00012207 198.085 1 temp/skin_08_600_FH.mzML105 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00010139346 1901 ccms_peak/raw_data/skin_blank_14.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898919 221434.0 281.15 1.39648 4 0.000579834 415.212 1 temp/skin_blank_14.mzML1901 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010149160 2266 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898905 179765.0 347.896 1.01646 9 0.000610352 600.469 1 temp/skin_08_360_FH.mzML2266 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005435780 113 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8989 537625.0 16.9388 3.97113 12 0.00125122 315.08 1 temp/bld_plt1_07_120_1.mzML113 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003138424 2035 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898873 93061.7 312.266 30.1875 3 0.00918579 304.3 1 temp/skin_05_600_OF.mzML2035 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006675278 148 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898864 543710.0 21.6247 1.53123 2 0.000396729 259.092 1 temp/skin_05_240_OF.mzML148 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006678666 474 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89883 55899.6 73.0779 1.33916 4 0.000274658 205.097 1 temp/bld_plt1_11_120_1.mzML474 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00010114338 2611 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898826 63585.4 414.108 0.115051 8 3.05176e-05 265.253 1 temp/bld_plt2_11_360_1.mzML2611 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00000567923 2482 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898792 157105.0 391.97 2.38718 12 0.000671387 281.248 1 temp/bld_plt2_05_360_1.mzML2482 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003136765 2612 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89879 437595.0 413.942 0.538679 12 0.000152588 283.263 1 temp/bld_plt2_11_60_1.mzML2612 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00000221217 873 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898784 53671.2 139.015 2.93552 4 0.000854492 291.086 1 temp/skin_08_0_OF.mzML873 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006366909 876 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898751 47849.9 137.59 14.5726 5 0.00424194 291.086 1 temp/skin_09_1440_FH.mzML876 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006681219 401 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898748 32621.4 61.5981 0.784204 5 0.000137329 175.119 1 temp/skin_04_0_UB.mzML401 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010114511 2485 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898708 1645570.0 397.068 5.07587 21 0.00323486 637.305 1 temp/derm_000092419.mzML2485 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00004719178 152 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898704 149038.0 22.5489 0.907869 3 0.000228882 252.109 1 temp/skin_04_60_OF.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00005435564 1379 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898685 136515.0 213.678 2.31061 13 0.00106812 462.267 1 temp/derm_000092420.mzML1379 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00013655151 229 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.898675 115007.0 35.1863 2.07698 6 0.000488281 235.092 1 temp/bld_plt1_04_240_1.mzML229 1 CCMSLIB00003136528 2431 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898674 128663.0 388.506 2.26706 10 0.000610352 269.227 1 temp/bld_plt1_10_1440_1.mzML2431 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00003134732 2387 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898652 79729.4 364.602 2.33743 6 0.000701904 300.29 1 temp/skin_11_720_UB.mzML2387 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 1.0 544310 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) 3.0 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 CCMSLIB00010133244 146 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898652 69506.8 21.5182 0.389389 7 9.15527e-05 235.119 1 temp/skin_03_240_FH.mzML146 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010108593 269 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898643 188060.0 41.0167 2.75618 5 0.000457764 166.086 1 temp/bld_plt2_11_360_1.mzML269 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010149160 2167 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898641 75221.2 332.178 1.21975 6 0.000732422 600.467 1 temp/skin_04_600_OF.mzML2167 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005435780 204 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898621 97659.4 30.8583 2.90571 7 0.000915527 315.08 1 temp/bld_plt1_09_60_1.mzML204 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005436240 118 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898614 132724.0 17.2999 2.17323 2 0.000793457 365.106 1 temp/skin_05_720_FH.mzML118 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003136870 2228 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898591 75524.5 344.465 0.430943 10 0.00012207 283.263 1 temp/skin_09_480_UB.mzML2228 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010152594 2155 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898568 134606.0 340.262 1.96775 2 0.000549316 279.159 1 temp/bld_plt2_11_60_1.mzML2155 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003134529 1637 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898556 76733.0 258.63 0.312362 6 9.15527e-05 293.098 1 temp/bld_plt1_02_0_1.mzML1637 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00005738623 2335 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898533 109047.0 371.607 1.2022 8 0.000335693 279.232 1 temp/bld_plt1_trep_09_120_T3.mzML2335 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010152560 158 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898511 51801.8 23.5078 0.605245 2 0.000152588 252.109 1 temp/skin_11_0_OF.mzML158 1 Cordycepin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 252.109 251.102 1.0 Nc1c2ncn([C@@H]3O[C@H](CO)C[C@H]3O)c2ncn1 """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""" OFEZSBMBBKLLBJ-BAJZRUMYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010152560 CCMSLIB00013654421 1569 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.898509 385710.0 242.781 0.646627 5 0.000183105 283.17 1 temp/skin_01_240_OF.mzML1569 1 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898476 677354.0 21.2645 1.7668 2 0.000457764 259.092 1 temp/skin_05_600_FH.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005464534 140 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898465 67306.4 20.6493 2.10424 2 0.000732422 348.071 1 temp/bld_plt1_08_240_1.mzML140 1 ADENOSINE-MONOPHOSPHATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 348.07 347.063 1.0 4578-31-8 NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O """InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1""" 1.0 Positive GNPS-MSMLS 348.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N5O7P UDMBCSSLTHHNCD-KQYNXXCUSA-N UDMBCSSLTHHNCD Nucleosides, nucleotides, and analogues Purine nucleotides Purine ribonucleotides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464534 CCMSLIB00003134529 1464 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898453 66593.3 226.899 1.24945 4 0.000366211 293.098 1 temp/bld_plt2_05_0_1.mzML1464 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003139005 207 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898396 57310.0 30.9559 0.758423 5 0.000137329 181.072 1 temp/skin_08_720_UB.mzML207 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00006120285 98 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898379 4810030.0 14.4862 0.586587 2 9.15527e-05 156.077 1 temp/skin_10_30_OF.mzML98 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00010113123 2492 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898341 152641.0 387.12 1.25761 5 0.000366211 291.195 1 temp/skin_07_600_UB.mzML2492 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00003136956 1832 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898323 154305.0 289.762 4.06714 2 0.00238037 585.271 1 temp/bld_plt1_05_1440_1.mzML1832 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005435779 1177 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898315 85568.4 181.486 4.78957 6 0.00140381 293.098 1 temp/bld_plt2_05_30_1.mzML1177 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010150578 150 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898287 100918.0 22.7581 1.5389 3 0.000335693 218.139 1 temp/bld_plt2_09_30_1.mzML150 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003136956 1835 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898271 231411.0 289.783 4.06714 2 0.00238037 585.271 1 temp/bld_plt1_07_600_1.mzML1835 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003138424 2026 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898271 88672.3 314.118 29.3852 3 0.00894165 304.3 1 temp/skin_08_360_UB.mzML2026 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006366909 801 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898232 57041.9 123.207 13.3146 5 0.00387573 291.086 1 temp/skin_09_720_OF.mzML801 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003139675 119 ccms_peak/raw_data/skin_blank_19.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898157 85295.4 17.7025 2.6283 6 0.000854492 325.113 1 temp/skin_blank_19.mzML119 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 1.0 57501 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139675 CCMSLIB00010150578 154 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898123 94571.1 22.7011 0.62955 3 0.000137329 218.139 1 temp/bld_plt2_11_240_1.mzML154 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010139352 1677 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898104 137317.0 261.823 2.20497 2 0.000915527 415.212 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML1677 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006681219 291 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898092 33249.7 44.8757 0.261401 5 4.57764e-05 175.119 1 temp/skin_02_1440_FH.mzML291 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00005435812 821 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898045 22671.7 126.268 4.92756 2 0.000961304 195.088 1 temp/bld_plt2_03_720_1.mzML821 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00013655151 221 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.898035 70203.9 33.4066 2.98566 8 0.000701904 235.093 1 temp/bld_plt2_03_120_1.mzML221 1 CCMSLIB00010141355 2120 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89803 112865.0 327.58 0.588453 3 0.000183105 311.164 1 temp/skin_10_240_FH.mzML2120 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00010139346 1863 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898022 2611050.0 283.128 1.32298 5 0.000549316 415.211 1 temp/skin_11_480_OF.mzML1863 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00010145118 1544 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898012 56916.3 242.765 0.937087 2 0.000274658 293.098 1 temp/bld_plt1_08_240_1.mzML1544 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003137464 2419 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.898002 59872.9 386.897 1.81365 9 0.000488281 269.227 1 temp/bld_plt2_08_09_1.mzML2419 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00006675278 149 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897958 515921.0 21.6461 0.942293 2 0.000244141 259.092 1 temp/skin_05_360_UB.mzML149 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005736064 2099 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897921 86770.7 327.375 1.41061 10 0.000396729 281.247 1 temp/skin_07_1440_UB.mzML2099 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00010108593 160 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897849 72881.1 24.3103 2.57244 4 0.000427246 166.086 1 temp/derm_000092442.mzML160 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005883750 146 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897804 28927.4 21.9936 0.822982 5 0.000198364 241.031 1 temp/bld_plt1_02_480_1.mzML146 1 CYSTINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 241.031 0.0 1.0 56-89-3 N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 1.0 Positive GNPS-LIBRARY 241.031 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12N2O4S2 LEVWYRKDKASIDU-IMJSIDKUSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883750 CCMSLIB00013654560 1427 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.897784 165589.0 224.373 1.06106 3 0.000366211 345.137 1 temp/bld_plt2_03_720_1.mzML1427 1 CCMSLIB00005738623 2066 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897777 453233.0 319.512 0.327873 9 9.15527e-05 279.232 1 temp/skin_10_240_UB.mzML2066 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435564 1414 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897772 155000.0 213.499 2.24459 14 0.0010376 462.267 1 temp/derm_000092454.mzML1414 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00005435515 1477 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897764 217904.0 233.048 0.212767 15 9.15527e-05 430.295 1 temp/bld_plt1_10_360_1.mzML1477 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00013654763 1378 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.897748 718054.0 212.915 1.68193 5 0.000457764 272.165 1 temp/skin_03_720_FH.mzML1378 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00005738623 2076 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897746 265644.0 318.633 0.109291 10 3.05176e-05 279.232 1 temp/skin_04_60_FH.mzML2076 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010152594 2155 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897738 138612.0 340.125 1.0932 2 0.000305176 279.159 1 temp/bld_plt2_09_30_1.mzML2155 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006121255 1309 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897628 107775.0 204.716 0.11913 2 3.05176e-05 256.17 1 temp/bld_plt2_10_30_1.mzML1309 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121255 CCMSLIB00003136870 2684 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897623 96346.4 413.261 0.215472 10 6.10352e-05 283.263 1 temp/skin_04_60_FH.mzML2684 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 2678 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897599 77953.3 414.293 1.61604 10 0.000457764 283.263 1 temp/skin_09_120_UB.mzML2678 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006679228 723 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897596 46769.6 109.886 0.391075 2 7.62939e-05 195.088 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML723 1 CAFFEINE ESI Orbitrap isolated MoNA MoNA:MoNA038710 M+H 195.088 0.0 1.0 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""" 3.0 positive MONA 195.088 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679228 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897588 385455.0 21.5141 1.7668 2 0.000457764 259.092 1 temp/skin_05_1440_FH.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003139779 108 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897583 1222100.0 15.5608 0.693284 5 0.000137329 198.085 1 temp/skin_03_240_UB.mzML108 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00010145118 1201 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897575 58726.7 185.058 1.14533 4 0.000335693 293.098 1 temp/bld_plt2_trep_09_120_T1.mzML1201 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006675278 148 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897559 906282.0 21.5532 1.53123 2 0.000396729 259.092 1 temp/skin_03_360_UB.mzML148 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003060632 990 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897558 29120.9 154.287 0.337793 2 9.15527e-05 271.032 1 temp/bld_plt1_04_240_1.mzML990 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00000567923 2470 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897557 129873.0 393.604 2.7127 11 0.000762939 281.248 1 temp/bld_plt1_10_60_1.mzML2470 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006675278 130 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897535 155142.0 19.0588 1.7668 2 0.000457764 259.092 1 temp/skin_07_90_OF.mzML130 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003136528 2443 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897525 90128.5 388.016 2.72047 10 0.000732422 269.227 1 temp/bld_plt2_10_90_1.mzML2443 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00000567923 2451 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89751 390213.0 392.736 3.14673 12 0.00088501 281.248 1 temp/bld_plt1_trep_10_120_T1.mzML2451 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010114338 2468 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897499 25233.2 391.025 1.03546 7 0.000274658 265.253 1 temp/bld_plt2_11_60_1.mzML2468 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00000221217 790 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897481 55057.9 123.767 2.83068 4 0.000823975 291.086 1 temp/skin_09_480_OF.mzML790 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010114511 2548 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897465 671779.0 397.027 4.40547 20 0.00280762 637.305 1 temp/derm_000092425.mzML2548 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00010149160 2232 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897446 262979.0 349.441 0.50823 8 0.000305176 600.468 1 temp/skin_07_60_OF.mzML2232 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006366826 796 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897425 91849.7 122.957 12.5807 6 0.00366211 291.086 1 temp/skin_04_0_UB.mzML796 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00010114511 2530 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897402 657052.0 396.507 4.9801 20 0.00317383 637.305 1 temp/derm_000092427.mzML2530 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00005463897 1854 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897402 193340.0 291.875 0.683333 15 0.000244141 357.279 1 temp/bld_plt2_02_720_1.mzML1854 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00005884958 350 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897375 202229.0 54.6488 72.6744 6 0.0133057 183.099 1 temp/skin_04_30_OF.mzML350 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00010102901 102 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897365 1120000.0 15.0463 0.231095 4 4.57764e-05 198.085 1 temp/skin_07_0_FH.mzML102 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00010149160 2242 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897363 271300.0 349.575 0.711522 8 0.000427246 600.469 1 temp/skin_08_60_FH.mzML2242 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00000222459 448 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897323 68808.9 68.5007 3.42229 7 0.000701904 205.097 1 temp/skin_07_360_OF.mzML448 1 Massbank:PB006082 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000222459 CCMSLIB00005435780 190 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897318 101506.0 29.0114 2.51828 8 0.000793457 315.08 1 temp/bld_plt1_10_60_1.mzML190 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010139352 1847 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897316 957489.0 284.908 0.808488 4 0.000335693 415.211 1 temp/skin_04_30_FH.mzML1847 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006366909 895 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897289 63084.1 138.74 11.5323 5 0.00335693 291.087 1 temp/skin_07_720_UB.mzML895 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010102901 108 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897272 817125.0 15.7641 0.154063 4 3.05176e-05 198.085 1 temp/skin_02_60_UB.mzML108 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00006680117 1469 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897267 197146.0 232.475 1.70154 17 0.000793457 466.317 1 temp/bld_plt1_04_240_1.mzML1469 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037407 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680117 CCMSLIB00003136870 2162 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89725 81412.2 343.187 1.40057 10 0.000396729 283.263 1 temp/bld_plt2_trep_07_120_T2.mzML2162 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003142438 394 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89725 190973.0 60.608 0.589884 4 0.000106812 181.072 1 temp/bld_plt1_08_30_1.mzML394 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00003136956 2703 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897246 126800.0 432.331 1.87714 3 0.00109863 585.27 1 temp/bld_plt1_02_60_1.mzML2703 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005463906 1629 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897186 139451.0 253.831 0.572296 13 0.000213623 373.274 1 temp/derm_000092388.mzML1629 1 CHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 373.274 408.288 1.0 81-25-4 221493.0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[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 1.0 Positive GNPS-MSMLS 373.274 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:CCMSLIB00005463906 CCMSLIB00005738623 2319 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897147 112977.0 373.294 0.98362 8 0.000274658 279.232 1 temp/bld_plt1_10_0_1.mzML2319 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679657 92 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897143 183905.0 13.7624 0.195529 4 3.05176e-05 156.077 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML92 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00006675278 135 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89714 288331.0 19.9614 1.41344 2 0.000366211 259.092 1 temp/skin_04_480_OF.mzML135 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010145118 1651 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897137 63397.8 257.921 0.312362 4 9.15527e-05 293.098 1 temp/bld_plt2_02_120_1.mzML1651 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2805 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897123 72171.1 432.666 6.31891 2 0.00132751 210.087 1 temp/derm_000092454.mzML2805 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1546 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897117 102397.0 242.335 0.104121 5 3.05176e-05 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML1546 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010114511 2510 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897075 676327.0 394.972 4.9801 19 0.00317383 637.305 1 temp/derm_000092432.mzML2510 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00003142438 397 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897067 201285.0 60.8996 0.252808 3 4.57764e-05 181.072 1 temp/bld_plt1_09_60_1.mzML397 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00003136956 1836 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.897057 227978.0 289.029 3.65 3 0.00213623 585.271 1 temp/bld_plt2_04_360_1.mzML1836 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005738623 2047 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896984 210505.0 317.896 0.0 8 0.0 279.232 1 temp/skin_08_480_UB.mzML2047 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006366909 910 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896973 71865.0 138.302 12.6855 5 0.00369263 291.086 1 temp/skin_04_90_UB.mzML910 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003138424 2142 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896962 105780.0 327.033 30.3881 3 0.00924683 304.3 1 temp/skin_11_1440_FH.mzML2142 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013650515 945 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.896936 313110.0 147.89 31.1842 6 0.0085144 273.027 1 temp/skin_10_0_OF.mzML945 1 CCMSLIB00006681690 228 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896932 133690.0 33.9097 0.693176 4 0.00012207 176.103 1 temp/skin_05_90_UB.mzML228 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00003142438 397 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896923 132157.0 61.616 0.758423 4 0.000137329 181.072 1 temp/bld_plt2_03_120_1.mzML397 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00005736064 2470 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896913 411932.0 391.697 2.7127 12 0.000762939 281.248 1 temp/bld_plt2_02_720_1.mzML2470 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00010149158 2270 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896911 413674.0 348.231 0.101646 14 6.10352e-05 600.468 1 temp/skin_04_90_UB.mzML2270 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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 CCMSLIB00010114542 2672 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896908 35959.9 418.236 1.82693 5 0.000488281 267.268 1 temp/bld_plt2_trep_10_120_T1.mzML2672 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00005736064 2478 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896897 201711.0 393.54 2.60419 12 0.000732422 281.248 1 temp/bld_plt2_10_90_1.mzML2478 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00010108414 1334 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896894 148958.0 206.491 0.0 14 0.0 363.217 1 temp/bld_plt2_03_1440_1.mzML1334 1 Cobadex CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 363.217 0.0 1.0 CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1""" 3.0 Positive BERKELEY-LAB 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-UHFFFAOYSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108414 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896855 461626.0 21.4722 1.64901 2 0.000427246 259.092 1 temp/skin_05_120_FH.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010108593 162 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896834 75319.2 24.53 2.75618 4 0.000457764 166.086 1 temp/derm_000092420.mzML162 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00006675278 149 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896825 774041.0 21.595 1.7668 2 0.000457764 259.092 1 temp/skin_03_480_UB.mzML149 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003136956 1824 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89681 158982.0 289.929 4.48428 2 0.00262451 585.272 1 temp/bld_plt1_trep_07_120_T3.mzML1824 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013654421 1555 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.8968 350774.0 242.711 3.01759 5 0.000854492 283.169 1 temp/skin_09_30_UB.mzML1555 1 CCMSLIB00013654763 1360 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.896798 372346.0 213.213 0.897032 5 0.000244141 272.165 1 temp/bld_plt1_trep_07_120_T3.mzML1360 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003136765 2591 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896786 378485.0 413.716 1.93925 12 0.000549316 283.264 1 temp/bld_plt2_10_720_1.mzML2591 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010152594 2144 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896772 57074.7 338.074 0.437279 2 0.00012207 279.159 1 temp/derm_000092376.mzML2144 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005883438 644 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896759 34067.1 98.2663 1.10162 2 0.000198364 180.066 1 temp/bld_plt2_08_60_1.mzML644 1 HIPPURATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 180.066 0.0 1.0 495-69-2 OC(=O)CNC(=O)C1=CC=CC=C1 InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) 1.0 Positive GNPS-LIBRARY 180.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883438 CCMSLIB00010139352 1813 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896749 160829.0 284.373 1.46998 2 0.000610352 415.212 1 temp/bld_plt2_10_240_1.mzML1813 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010152594 2152 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896742 91217.6 339.431 3.27959 2 0.000915527 279.158 1 temp/bld_plt2_04_1440_1.mzML2152 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005435779 641 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896737 79703.7 95.5604 4.58133 6 0.00134277 293.098 1 temp/bld_plt1_blk_02.mzML641 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006681219 297 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89668 35862.8 45.7067 0.522803 5 9.15527e-05 175.119 1 temp/skin_04_30_UB.mzML297 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013655151 112 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.896669 152513.0 17.3809 1.23321 7 0.000289917 235.092 1 temp/bld_plt1_01_0_1.mzML112 1 CCMSLIB00013654623 1072 ccms_peak/raw_data/skin_blank_22.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.896668 38819.9 157.874 2.95964 7 0.00088501 299.027 1 temp/skin_blank_22.mzML1072 1 CCMSLIB00013650515 933 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.896648 731886.0 147.394 31.296 6 0.00854492 273.027 1 temp/skin_07_120_OF.mzML933 1 CCMSLIB00000221371 105 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896617 3381970.0 15.5508 2.84616 4 0.000427246 150.113 1 temp/skin_05_600_FH.mzML105 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010152594 2268 ccms_peak/raw_data/diphen_calcurve_1ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896616 138351.0 341.195 0.218639 2 6.10352e-05 279.159 1 temp/diphen_calcurve_1ngmL_1.mzML2268 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006366826 549 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896606 97512.7 85.2301 12.4758 6 0.00363159 291.086 1 temp/skin_10_120_FH.mzML549 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00003134813 1343 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89659 346124.0 208.153 6.76539 15 0.00341797 505.211 1 temp/skin_10_120_OF.mzML1343 1 Spectral Match to Chlorhexidine from NIST14 LC-ESI qTof Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.214 0.0 1.0 55561 C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) 3.0 Positive GNPS-NIST14-MATCHES 505.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H30Cl2N10 GHXZTYHSJHQHIJ-UHFFFAOYSA-N GHXZTYHSJHQHIJ Benzenoids Benzene and substituted derivatives Halobenzenes Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134813 CCMSLIB00003134732 2312 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896577 105286.0 363.272 2.74394 6 0.000823975 300.29 1 temp/derm_000092417.mzML2312 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 1.0 544310 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) 3.0 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 CCMSLIB00010145118 1000 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896573 72451.1 152.63 1.04121 3 0.000305176 293.098 1 temp/bld_plt2_trep_10_120_T3.mzML1000 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013650515 943 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.896545 208378.0 146.151 31.8549 6 0.00869751 273.027 1 temp/skin_04_240_UB.mzML943 1 CCMSLIB00003134732 2358 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896539 43727.9 364.442 2.2358 5 0.000671387 300.29 1 temp/skin_02_600_UB.mzML2358 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 1.0 544310 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) 3.0 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 CCMSLIB00010102901 112 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896523 1140840.0 16.3482 0.308126 4 6.10352e-05 198.085 1 temp/skin_05_480_UB.mzML112 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00013654421 1558 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.896518 438914.0 242.71 4.20308 5 0.00119019 283.169 1 temp/skin_02_0_OF.mzML1558 1 CCMSLIB00010129864 2075 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896507 85637.7 317.277 1.62831 5 0.000671387 412.322 1 temp/skin_04_600_FH.mzML2075 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00006679518 456 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896505 52462.0 70.9689 1.41356 5 0.000289917 205.097 1 temp/bld_plt1_11_1440_1.mzML456 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435514 1485 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896497 296185.0 232.381 0.88495 17 0.000396729 448.306 1 temp/bld_plt1_01_360_1.mzML1485 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00005435812 731 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896431 38482.0 113.25 4.38006 2 0.000854492 195.088 1 temp/bld_plt1_09_60_1.mzML731 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00000567923 2452 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896401 522596.0 392.813 2.7127 12 0.000762939 281.248 1 temp/bld_plt2_03_720_1.mzML2452 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006681219 297 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89636 49080.5 45.0045 1.30701 5 0.000228882 175.119 1 temp/skin_03_240_UB.mzML297 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013654763 1380 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.89636 173464.0 213.896 1.79406 5 0.000488281 272.165 1 temp/bld_plt1_09_360_1.mzML1380 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00005738623 2033 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896358 119436.0 320.185 0.765038 7 0.000213623 279.232 1 temp/derm_000092451.mzML2033 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006681219 293 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896356 30794.3 45.2301 0.0 5 0.0 175.119 1 temp/skin_05_30_FH.mzML293 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00004719177 155 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896289 106440.0 22.6894 0.121049 2 3.05176e-05 252.109 1 temp/skin_04_30_UB.mzML155 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00000221371 222 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896228 66887.2 33.301 2.84616 4 0.000427246 150.113 1 temp/skin_10_720_OF.mzML222 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005738623 2056 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896223 153072.0 321.962 0.655747 9 0.000183105 279.232 1 temp/skin_01_60_UB.mzML2056 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010148019 1925 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896213 272152.0 294.262 0.71139 9 0.000213623 300.29 1 temp/skin_03_360_FH.mzML1925 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003138424 2064 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896171 150539.0 316.768 29.6861 3 0.0090332 304.3 1 temp/skin_04_60_FH.mzML2064 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013654623 1068 ccms_peak/raw_data/skin_blank_18.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.896169 46176.9 158.033 3.67404 7 0.00109863 299.027 1 temp/skin_blank_18.mzML1068 1 CCMSLIB00003136528 2451 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896133 96331.5 388.416 2.83383 11 0.000762939 269.227 1 temp/bld_plt2_07_0_1.mzML2451 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00010108593 262 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8961 143837.0 40.019 2.75618 5 0.000457764 166.086 1 temp/bld_plt2_trep_10_120_T2.mzML262 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010133733 883 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896028 74831.7 133.527 0.0913318 6 3.05176e-05 334.14 1 temp/skin_09_360_FH.mzML883 1 Golotimod ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 334.14 333.132 1.0 N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O """InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1""" CATMPQFFVNKDEY-YPMHNXCESA-N 3.0 Positive MCE-DRUG 334.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 CATMPQFFVNKDEY-YPMHNXCESA-N CATMPQFFVNKDEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133733 CCMSLIB00010139352 1798 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896027 116386.0 284.954 1.02898 3 0.000427246 415.212 1 temp/bld_plt1_02_60_1.mzML1798 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010122949 197 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896013 106151.0 29.5457 0.888262 7 0.000183105 206.139 1 temp/skin_05_720_FH.mzML197 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00005463897 1839 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.896001 431590.0 292.032 0.683333 14 0.000244141 357.279 1 temp/bld_plt2_10_30_1.mzML1839 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00013654763 1374 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.895974 368297.0 213.262 1.12129 5 0.000305176 272.165 1 temp/bld_plt2_trep_09_120_T1.mzML1374 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00004719177 152 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895971 113201.0 22.836 0.605246 2 0.000152588 252.109 1 temp/skin_02_1440_FH.mzML152 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00000567955 1938 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895966 33636.4 302.3 2.27867 7 0.000640869 281.248 1 temp/derm_000092415.mzML1938 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006366909 906 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895955 96606.8 141.22 13.2097 5 0.00384521 291.086 1 temp/skin_04_0_FH.mzML906 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005738623 2075 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895945 196108.0 321.529 0.655747 8 0.000183105 279.232 1 temp/skin_10_720_OF.mzML2075 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136870 2633 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895926 101123.0 412.605 1.5083 10 0.000427246 283.263 1 temp/skin_01_1440_UB.mzML2633 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006675278 142 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895907 301917.0 21.1004 1.53123 2 0.000396729 259.092 1 temp/skin_10_240_OF.mzML142 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010148019 1918 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895905 114349.0 294.618 1.32115 8 0.000396729 300.29 1 temp/skin_09_360_OF.mzML1918 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005435779 1642 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895904 76657.1 257.075 3.436 6 0.00100708 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML1642 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135498 993 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895901 102134.0 152.071 0.832966 6 0.000244141 293.098 1 temp/bld_plt2_03_240_1.mzML993 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00005435780 112 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89588 795484.0 16.7879 3.87428 11 0.0012207 315.08 1 temp/bld_plt1_10_120_1.mzML112 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010148019 1922 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895877 85743.9 293.487 0.508136 8 0.000152588 300.29 1 temp/skin_11_30_UB.mzML1922 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010114511 2492 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895865 883372.0 397.032 4.11816 20 0.00262451 637.305 1 temp/derm_000092451.mzML2492 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00010139352 1905 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895833 146945.0 284.512 1.83747 2 0.000762939 415.212 1 temp/bld_plt2_trep_07_120_T1.mzML1905 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013643966 2517 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.895822 396093.0 397.182 0.932786 16 0.000610352 654.331 1 temp/derm_000092414.mzML2517 1 CCMSLIB00000223089 884 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895807 62189.7 138.754 1.67744 5 0.000488281 291.087 1 temp/skin_07_600_FH.mzML884 1 Massbank:PR100262 (+)-Catechin|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 154-23-4 Oc(c3)c(O)cc(c3)[C@@H](O1)[C@@H](O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223089 CCMSLIB00010149714 1513 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895799 61081.6 236.374 0.714741 4 0.000137329 192.138 1 temp/bld_plt1_07_240_1.mzML1513 1 Diethyltoluamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 192.138 191.131 1.0 CCN(CC)C(=O)c1cccc(C)c1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" MMOXZBCLCQITDF-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010149714 CCMSLIB00006120285 118 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895779 41159.3 17.7612 0.684352 2 0.000106812 156.077 1 temp/derm_000092426.mzML118 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00013654421 1583 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.895679 292568.0 244.253 3.01759 5 0.000854492 283.169 1 temp/skin_10_600_UB.mzML1583 1 CCMSLIB00006366909 872 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89566 64348.3 136.956 12.1613 5 0.00354004 291.086 1 temp/skin_01_480_UB.mzML872 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005877199 1252 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895642 90948.1 191.399 2.26206 3 0.000946045 418.223 1 temp/bld_plt2_trep_10_120_T2.mzML1252 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00006675278 142 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895613 248108.0 21.0328 1.29565 2 0.000335693 259.092 1 temp/skin_01_240_UB.mzML142 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003134529 1274 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895598 81127.1 196.744 1.35357 4 0.000396729 293.098 1 temp/bld_plt2_02_360_1.mzML1274 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00005738623 2332 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895587 228477.0 372.311 1.42078 8 0.000396729 279.232 1 temp/bld_plt2_08_360_1.mzML2332 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136956 1834 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895572 220060.0 289.706 4.17143 2 0.00244141 585.271 1 temp/bld_plt1_05_480_1.mzML1834 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010152594 2130 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895569 118078.0 338.93 2.29571 2 0.000640869 279.158 1 temp/bld_plt2_04_720_1.mzML2130 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005738623 2025 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895544 106464.0 318.243 0.546456 9 0.000152588 279.232 1 temp/skin_07_60_FH.mzML2025 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013650515 935 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.895531 140434.0 144.844 30.8489 6 0.00842285 273.027 1 temp/skin_02_720_FH.mzML935 1 CCMSLIB00006366826 921 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89549 93216.2 139.703 12.7904 6 0.00372314 291.086 1 temp/skin_03_120_FH.mzML921 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00010145118 1832 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895489 75167.8 288.277 0.832966 4 0.000244141 293.098 1 temp/bld_plt1_11_480_1.mzML1832 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010152594 2142 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895477 131653.0 340.27 0.874557 2 0.000244141 279.159 1 temp/bld_plt2_08_480_1.mzML2142 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654763 1391 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.895454 617903.0 212.256 1.45768 5 0.000396729 272.165 1 temp/skin_01_480_OF.mzML1391 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003142438 386 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895449 138995.0 60.1379 0.926961 4 0.000167847 181.072 1 temp/bld_plt1_trep_10_120_T2.mzML386 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00006366909 787 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895434 61314.6 121.762 12.1613 5 0.00354004 291.086 1 temp/skin_10_720_UB.mzML787 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005435514 1494 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895421 106703.0 232.411 0.340365 14 0.000152588 448.306 1 temp/bld_plt2_trep_09_120_T1.mzML1494 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00003136528 2409 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895405 54182.0 386.144 2.38041 10 0.000640869 269.227 1 temp/bld_plt2_03_30_1.mzML2409 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00003135498 1470 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895347 93661.1 230.636 1.24945 5 0.000366211 293.098 1 temp/bld_plt2_08_480_1.mzML1470 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00005877199 1229 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895329 121057.0 191.432 2.69988 3 0.00112915 418.223 1 temp/bld_plt1_11_90_1.mzML1229 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00003142438 375 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895324 180598.0 57.8724 0.758423 4 0.000137329 181.072 1 temp/bld_plt1_trep_09_120_T3.mzML375 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00013650515 938 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.895321 215705.0 145.136 31.1842 6 0.0085144 273.027 1 temp/skin_04_60_UB.mzML938 1 CCMSLIB00006356283 1665 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895316 69330.8 263.373 82.9132 2 0.014679 177.055 1 temp/bld_plt1_08_30_1.mzML1665 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00013654763 1369 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.895313 427618.0 213.498 1.34555 5 0.000366211 272.165 1 temp/bld_plt1_07_120_1.mzML1369 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00006678666 479 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895292 41235.9 73.9071 1.93435 4 0.000396729 205.097 1 temp/bld_plt2_08_09_1.mzML479 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006366826 657 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895261 90427.6 102.129 12.7904 6 0.00372314 291.086 1 temp/skin_09_60_FH.mzML657 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00000567923 2130 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895247 415449.0 327.579 1.51911 12 0.000427246 281.247 1 temp/skin_08_720_OF.mzML2130 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010152594 2298 ccms_peak/raw_data/diphen_calcurve_1000ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895245 90442.2 340.84 0.218639 2 6.10352e-05 279.159 1 temp/diphen_calcurve_1000ngmL_2.mzML2298 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003139779 104 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895218 625905.0 15.7473 0.539221 5 0.000106812 198.085 1 temp/skin_01_360_OF.mzML104 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00000221213 533 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895204 62679.4 86.0958 2.30648 5 0.000671387 291.086 1 temp/skin_08_30_UB.mzML533 1 ReSpect:PT104550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221213 CCMSLIB00003139779 107 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895191 896310.0 15.4695 0.231095 5 4.57764e-05 198.085 1 temp/skin_01_600_OF.mzML107 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00003136765 2252 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895188 110981.0 345.688 0.430943 12 0.00012207 283.263 1 temp/skin_05_1440_FH.mzML2252 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013655151 215 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.895157 122148.0 33.7983 2.40151 6 0.000564575 235.093 1 temp/bld_plt1_02_480_1.mzML215 1 CCMSLIB00006675278 148 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895136 450472.0 21.6887 0.942293 2 0.000244141 259.092 1 temp/skin_09_30_OF.mzML148 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005435780 207 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895134 88667.3 31.6311 3.19628 8 0.00100708 315.08 1 temp/bld_plt1_11_0_1.mzML207 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010145118 1292 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895132 97315.7 198.057 1.35357 5 0.000396729 293.098 1 temp/bld_plt2_11_240_1.mzML1292 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013650515 944 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.895121 636847.0 147.571 30.5136 6 0.0083313 273.027 1 temp/skin_10_30_UB.mzML944 1 CCMSLIB00003136956 1856 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895113 182561.0 289.217 4.38 3 0.00256348 585.272 1 temp/bld_plt2_09_90_1.mzML1856 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005435779 1614 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895088 78713.8 241.552 3.64424 5 0.00106812 293.098 1 temp/bld_plt1_blk_02.mzML1614 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006678577 169 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895085 60123.8 25.6946 0.373765 3 7.62939e-05 204.123 1 temp/bld_plt2_03_60_1.mzML169 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00010125870 2624 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895063 38351.1 415.242 1.25602 7 0.000335693 267.268 1 temp/derm_000092388.mzML2624 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00005435779 806 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895019 127375.0 122.255 4.16484 6 0.0012207 293.098 1 temp/bld_plt2_trep_10_120_T3.mzML806 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010150578 148 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895019 84539.4 22.2334 0.20985 4 4.57764e-05 218.139 1 temp/bld_plt1_10_120_1.mzML148 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006675278 142 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895018 338708.0 21.3183 1.53123 2 0.000396729 259.092 1 temp/skin_02_480_FH.mzML142 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006679469 608 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.895009 55558.0 94.3868 1.52532 2 0.000274658 180.066 1 temp/bld_plt2_08_360_1.mzML608 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00005738623 2332 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894992 217913.0 371.685 1.2022 8 0.000335693 279.232 1 temp/bld_plt2_05_120_1.mzML2332 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005883947 448 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894914 62067.1 68.6837 64.131 6 0.0131531 205.084 1 temp/skin_05_480_UB.mzML448 1 D-TRYPTOPHAN - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883947 CCMSLIB00010149160 2109 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894898 161428.0 327.202 0.711522 7 0.000427246 600.468 1 temp/skin_08_0_FH.mzML2109 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135796 911 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89488 88849.1 139.426 0.337793 3 9.15527e-05 271.032 1 temp/bld_plt2_trep_09_120_T2.mzML911 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000479706 231 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89482 101641.0 34.5017 19.2592 3 0.00300598 156.077 1 temp/skin_08_600_UB.mzML231 1 Histidine DI-ESI Orbitrap Commercial Alexandrov Theodore Prasad M+H 156.08 155.069 1.0 71-00-1 6274 """InChI=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""" HNDVDQJCIGZPNO-YFKPBYRVSA-N 1.0 Positive GNPS-EMBL-MCF 156.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479706 CCMSLIB00003142438 401 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894806 248913.0 62.5286 0.758423 4 0.000137329 181.072 1 temp/bld_plt2_10_30_1.mzML401 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00003142438 387 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894805 245024.0 58.9955 1.01123 5 0.000183105 181.072 1 temp/bld_plt2_09_30_1.mzML387 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00010139352 1846 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894803 131236.0 284.424 1.83747 2 0.000762939 415.212 1 temp/bld_plt1_trep_10_120_T3.mzML1846 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005883630 144 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894799 178922.0 21.2335 1.62485 5 0.000274658 169.036 1 temp/bld_plt2_08_0_1.mzML144 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00006678909 121 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894789 395397.0 18.1164 0.871338 6 0.000152588 175.119 1 temp/bld_plt2_08_0_1.mzML121 1 ARGININE ESI Orbitrap isolated MoNA MoNA:MoNA037126 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006678909 CCMSLIB00010139352 1812 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894785 66047.9 284.898 1.32298 3 0.000549316 415.212 1 temp/bld_plt1_09_120_1.mzML1812 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00006366412 806 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894778 25920.2 124.484 12.7904 3 0.00372314 291.086 1 temp/skin_09_720_FH.mzML806 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00000567923 2461 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894765 205451.0 392.265 2.06165 12 0.000579834 281.248 1 temp/bld_plt1_01_0_1.mzML2461 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010152594 2164 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894763 102857.0 339.307 3.17027 2 0.00088501 279.158 1 temp/bld_plt2_04_120_1.mzML2164 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006366826 856 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89476 62091.0 137.257 11.9516 6 0.003479 291.087 1 temp/skin_01_1440_FH.mzML856 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00010152594 2135 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894723 96256.4 338.919 3.38891 2 0.000946045 279.158 1 temp/bld_plt1_01_60_1.mzML2135 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006366909 885 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894693 63939.9 137.848 13.1049 5 0.0038147 291.086 1 temp/skin_04_240_OF.mzML885 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006678966 103 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894566 146308.0 15.4939 0.945878 5 0.000244141 258.11 1 temp/derm_000092452.mzML103 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00003142438 404 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894543 139018.0 62.6059 1.43258 4 0.000259399 181.072 1 temp/bld_plt2_03_720_1.mzML404 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00010139352 1831 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89453 100280.0 285.129 1.98447 2 0.000823975 415.212 1 temp/bld_plt2_09_90_1.mzML1831 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135625 916 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894487 94710.9 139.797 1.67745 6 0.000488281 291.086 1 temp/skin_11_720_FH.mzML916 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010150578 149 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894481 67620.0 22.1815 0.34975 3 7.62939e-05 218.139 1 temp/bld_plt2_07_0_1.mzML149 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006681219 338 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894461 59133.4 51.2879 0.261401 5 4.57764e-05 175.119 1 temp/skin_03_0_UB.mzML338 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003136956 1838 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894447 231223.0 290.041 4.17143 2 0.00244141 585.271 1 temp/bld_plt1_09_1440_1.mzML1838 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010125870 2598 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894441 26593.5 413.166 2.7404 6 0.000732422 267.269 1 temp/bld_plt2_02_360_1.mzML2598 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00006356283 1704 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894431 84129.5 262.945 83.1718 2 0.0147247 177.055 1 temp/bld_plt2_09_720_1.mzML1704 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010148019 1890 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894422 100353.0 293.255 0.101627 7 3.05176e-05 300.29 1 temp/skin_02_600_FH.mzML1890 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003142438 389 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894405 163987.0 60.0922 0.926961 4 0.000167847 181.072 1 temp/bld_plt2_09_240_1.mzML389 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00005435594 1505 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894364 142395.0 234.353 0.63276 13 0.000305176 482.293 1 temp/derm_000092420.mzML1505 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.293 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 482.293 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:CCMSLIB00005435594 CCMSLIB00006356283 1684 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894359 62952.1 262.794 82.9994 2 0.0146942 177.055 1 temp/bld_plt2_08_60_1.mzML1684 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003138556 2341 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894327 69594.7 364.437 2.84557 6 0.000854492 300.29 1 temp/skin_07_600_OF.mzML2341 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00010139352 1837 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894312 131501.0 285.001 1.76397 3 0.000732422 415.212 1 temp/bld_plt1_trep_10_120_T2.mzML1837 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010145118 98 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89427 247016.0 14.9228 0.624725 5 0.000183105 293.098 1 temp/bld_plt2_trep_09_120_T2.mzML98 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643966 2519 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.894258 272012.0 397.695 0.559672 14 0.000366211 654.332 1 temp/derm_000092415.mzML2519 1 CCMSLIB00005738623 2087 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894254 83625.1 321.361 0.765038 8 0.000213623 279.232 1 temp/skin_05_90_OF.mzML2087 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005736064 2472 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894242 182004.0 392.967 2.17016 12 0.000610352 281.248 1 temp/bld_plt1_11_1440_1.mzML2472 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00010145118 1312 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894211 79612.2 195.811 1.24945 4 0.000366211 293.098 1 temp/bld_plt1_blk_02.mzML1312 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133244 110 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894161 239785.0 16.4801 0.519185 7 0.00012207 235.119 1 temp/skin_05_1440_UB.mzML110 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00006679518 402 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894141 70572.4 60.6639 1.48796 5 0.000305176 205.097 1 temp/derm_000092448.mzML402 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00003134529 903 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894122 86700.5 136.657 0.832966 4 0.000244141 293.098 1 temp/bld_plt2_trep_10_120_T2.mzML903 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003135871 1521 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894097 72709.0 237.535 1.66773 4 0.000320435 192.138 1 temp/skin_04_30_OF.mzML1521 1 Spectral Match to Diethyltoluamide from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 192.138 0.0 1.0 134623 3.0 Positive GNPS-NIST14-MATCHES 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135871 CCMSLIB00006681219 209 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894083 100392.0 31.3647 0.174268 5 3.05176e-05 175.119 1 temp/skin_02_0_FH.mzML209 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003136000 228 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.894039 191612.0 33.7892 86.7336 5 0.015274 176.118 1 temp/skin_07_360_UB.mzML228 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00005883630 142 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893993 151188.0 21.3222 1.98593 5 0.000335693 169.036 1 temp/bld_plt1_05_240_1.mzML142 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00000222459 468 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893988 72296.5 70.8099 3.94307 6 0.000808716 205.097 1 temp/skin_03_1440_UB.mzML468 1 Massbank:PB006082 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000222459 CCMSLIB00000221371 102 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893987 1070740.0 15.0669 2.23627 4 0.000335693 150.113 1 temp/skin_05_0_UB.mzML102 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006681219 298 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893985 37036.1 45.2731 1.04561 5 0.000183105 175.119 1 temp/skin_05_720_UB.mzML298 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00005738623 2344 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893978 167772.0 371.974 0.765038 8 0.000213623 279.232 1 temp/bld_plt2_02_1440_1.mzML2344 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2341 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893975 72893.5 372.299 1.42078 7 0.000396729 279.232 1 temp/bld_plt1_05_480_1.mzML2341 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134529 1275 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893948 72194.5 197.343 0.937087 5 0.000274658 293.098 1 temp/bld_plt2_03_60_1.mzML1275 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00013654763 1359 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.893912 278593.0 213.185 1.34555 5 0.000366211 272.165 1 temp/skin_05_720_FH.mzML1359 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003135259 2859 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893909 26996.3 457.281 7.6989 2 0.00161743 210.088 1 temp/bld_plt2_08_360_1.mzML2859 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006675278 147 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893895 460123.0 21.5586 1.41344 2 0.000366211 259.092 1 temp/skin_02_1440_OF.mzML147 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003135498 1190 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893884 86738.6 182.193 0.937087 6 0.000274658 293.098 1 temp/bld_plt2_09_90_1.mzML1190 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00010139352 1804 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893881 154478.0 284.979 1.39648 2 0.000579834 415.212 1 temp/bld_plt1_08_600_1.mzML1804 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005738623 2366 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893871 137051.0 373.596 0.546456 9 0.000152588 279.232 1 temp/bld_plt1_01_720_1.mzML2366 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2062 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89387 226323.0 319.993 0.0 9 0.0 279.232 1 temp/skin_08_1440_FH.mzML2062 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654763 1370 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.893848 264188.0 213.912 1.79406 5 0.000488281 272.165 1 temp/bld_plt2_08_09_1.mzML1370 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003135932 1862 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893836 52966.4 284.887 4.75012 7 0.000869751 183.102 1 temp/skin_02_720_UB.mzML1862 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006678666 278 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893823 62642.1 42.6592 1.04157 4 0.000213623 205.097 1 temp/skin_02_360_FH.mzML278 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00010125664 2609 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893818 53581.2 415.257 0.345152 8 9.15527e-05 265.253 1 temp/bld_plt2_01_240_1.mzML2609 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00006681219 399 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893794 28686.4 60.9061 0.348535 5 6.10352e-05 175.119 1 temp/skin_04_60_FH.mzML399 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00005883946 446 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893789 47658.0 68.4649 64.2798 5 0.0131836 205.084 1 temp/skin_05_360_UB.mzML446 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00010133244 110 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893781 721351.0 16.2528 0.0 9 0.0 235.119 1 temp/skin_02_720_UB.mzML110 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003136956 1847 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893779 208003.0 290.109 4.48428 2 0.00262451 585.272 1 temp/bld_plt2_05_0_1.mzML1847 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010145118 304 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89376 81294.2 45.659 1.14533 4 0.000335693 293.098 1 temp/bld_plt2_blk_02.mzML304 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435780 129 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893754 821670.0 18.9588 2.80885 9 0.00088501 315.08 1 temp/bld_plt1_02_90_1.mzML129 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006356283 1716 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893724 94606.5 263.097 83.6027 2 0.014801 177.055 1 temp/skin_03_0_FH.mzML1716 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00013654763 1368 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.893656 303322.0 213.067 0.897032 5 0.000244141 272.165 1 temp/bld_plt1_trep_09_120_T3.mzML1368 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010152594 2149 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893621 76613.7 339.819 5.35666 2 0.00149536 279.158 1 temp/bld_plt1_01_360_1.mzML2149 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006366826 912 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893617 62836.8 140.825 11.9516 5 0.003479 291.087 1 temp/skin_07_0_UB.mzML912 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00000567955 2828 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893613 84697.3 452.51 2.17016 10 0.000610352 281.248 1 temp/bld_plt1_02_60_1.mzML2828 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005463906 1631 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893611 311125.0 254.447 1.06283 14 0.000396729 373.274 1 temp/derm_000092451.mzML1631 1 CHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 373.274 408.288 1.0 81-25-4 221493.0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[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 1.0 Positive GNPS-MSMLS 373.274 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:CCMSLIB00005463906 CCMSLIB00010133612 1833 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8936 156981.0 284.39 43.0993 2 0.0198364 460.269 1 temp/skin_08_60_OF.mzML1833 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013655151 224 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.893575 70234.5 34.3873 2.66113 7 0.00062561 235.093 1 temp/bld_plt1_trep_09_120_T3.mzML224 1 CCMSLIB00000567923 2568 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893572 67400.7 393.899 0.976573 10 0.000274658 281.247 1 temp/skin_02_720_UB.mzML2568 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006679518 275 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893571 67886.2 41.9609 0.669581 5 0.000137329 205.097 1 temp/bld_plt1_10_0_1.mzML275 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00006675278 133 ccms_peak/raw_data/skin_09_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893541 242523.0 19.5719 2.12016 2 0.000549316 259.093 1 temp/skin_09_90_OF.mzML133 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005738623 2342 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893532 123063.0 372.825 0.218582 9 6.10352e-05 279.232 1 temp/bld_plt1_07_120_1.mzML2342 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003138424 2042 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893476 120346.0 319.255 29.2849 3 0.00891113 304.3 1 temp/derm_000092382.mzML2042 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010148019 1903 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893454 163338.0 294.211 0.203254 8 6.10352e-05 300.29 1 temp/skin_10_480_UB.mzML1903 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003135796 954 ccms_peak/raw_data/skin_blank_14.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893445 68214.1 139.4 0.337793 3 9.15527e-05 271.032 1 temp/skin_blank_14.mzML954 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010148019 1920 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893444 167291.0 294.634 0.203254 7 6.10352e-05 300.29 1 temp/skin_10_360_FH.mzML1920 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005463909 1851 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893443 57147.7 288.927 0.341667 11 0.00012207 357.279 1 temp/bld_plt2_01_30_1.mzML1851 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00010152594 2162 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893442 142022.0 340.159 0.546598 2 0.000152588 279.159 1 temp/bld_plt2_08_60_1.mzML2162 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006120271 114 ccms_peak/raw_data/skin_blank_08.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89343 59671.0 17.427 0.684352 4 0.000106812 156.077 1 temp/skin_blank_08.mzML114 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120271 CCMSLIB00010145118 1203 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893404 84692.3 182.821 1.04121 4 0.000305176 293.098 1 temp/bld_plt2_05_90_1.mzML1203 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003134529 1009 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89336 83090.1 150.212 0.624724 6 0.000183105 293.098 1 temp/bld_plt1_blk_02.mzML1009 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00013650515 948 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.893357 162703.0 147.484 30.1783 6 0.00823975 273.027 1 temp/skin_09_480_OF.mzML948 1 CCMSLIB00003140041 132 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893343 67670.7 19.3123 3.00377 7 0.000976562 325.113 1 temp/skin_04_240_FH.mzML132 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00005738623 2337 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893338 255147.0 373.527 0.655747 9 0.000183105 279.232 1 temp/bld_plt2_05_30_1.mzML2337 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136956 1817 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893336 85920.3 289.002 3.54571 2 0.0020752 585.271 1 temp/bld_plt1_04_240_1.mzML1817 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013644959 965 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.893333 75854.4 147.553 2.79987 5 0.00088501 316.09 1 temp/bld_plt2_11_360_1.mzML965 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00003137206 130 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893327 75904.4 19.2286 0.254207 7 9.15527e-05 360.15 1 temp/skin_01_480_OF.mzML130 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Piel, Dittmann Data deposited by eriche M+NH4 360.15 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.15 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:CCMSLIB00003137206 CCMSLIB00005738623 2080 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893325 110732.0 320.495 0.0 7 0.0 279.232 1 temp/skin_09_600_OF.mzML2080 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 1545 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893199 62623.9 244.373 0.416483 4 0.00012207 293.098 1 temp/bld_plt2_03_720_1.mzML1545 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2775 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893175 50902.2 437.119 6.39154 2 0.00134277 210.087 1 temp/derm_000092412.mzML2775 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003139085 131 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893171 50716.6 19.1437 3.21997 6 0.00115967 360.15 1 temp/skin_10_360_UB.mzML131 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00006679654 119 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89317 248462.0 17.841 3.20025 4 0.000518799 162.113 1 temp/skin_01_60_OF.mzML119 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00000567955 2152 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893157 71320.1 328.309 2.27867 10 0.000640869 281.248 1 temp/skin_03_60_UB.mzML2152 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010135391 168 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893125 89631.9 25.4409 0.148044 7 3.05176e-05 206.139 1 temp/skin_04_30_OF.mzML168 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00010145118 1454 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893095 65348.2 229.291 1.14533 4 0.000335693 293.098 1 temp/bld_plt2_03_720_1.mzML1454 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010141355 2099 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893077 129936.0 327.2 0.490377 2 0.000152588 311.164 1 temp/skin_10_360_UB.mzML2099 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00013650515 938 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.893054 242375.0 146.986 31.8549 6 0.00869751 273.027 1 temp/skin_02_600_FH.mzML938 1 CCMSLIB00010114511 2530 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893046 458594.0 396.537 5.26741 17 0.00335693 637.305 1 temp/derm_000092380.mzML2530 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00010114338 2217 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893015 53465.4 345.565 0.460203 9 0.00012207 265.253 1 temp/skin_07_30_FH.mzML2217 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010125664 2253 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.893003 41708.4 344.175 2.07092 8 0.000549316 265.252 1 temp/skin_11_30_UB.mzML2253 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010152594 2244 ccms_peak/raw_data/diphen_calcurve_blk_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892949 85433.1 341.419 0.655918 2 0.000183105 279.159 1 temp/diphen_calcurve_blk_3.mzML2244 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000567955 1909 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892926 105181.0 296.408 1.41061 10 0.000396729 281.247 1 temp/skin_10_120_UB.mzML1909 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005755632 280 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8929 49931.2 43.3796 2.9015 3 0.000595093 205.097 1 temp/bld_plt2_trep_09_120_T1.mzML280 1 Massbank:PT100553 (S)-2-Amino-3-(3-indolyl)propionic acid|L-Trp|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid|3-beta-Indolylalanine|L-Tryptophane|L-alpha-Amino-3-indolepropionic Acid ESI qTof Isolated Massbank Massbank M+H 205.098 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00005755632 CCMSLIB00005720200 397 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892888 34032.5 59.1762 2.9759 3 0.000610352 205.097 1 temp/bld_plt2_blk_05.mzML397 1 Tryptophan LC-ESI qTof Commercial Naydja M+H 205.098 204.09 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-LIBRARY 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00005720200 CCMSLIB00013652397 2527 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.892882 160206.0 389.79 1.60942 6 0.000610352 379.238 1 temp/skin_05_600_OF.mzML2527 1 CCMSLIB00000567955 2384 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892877 56808.2 366.081 1.73613 8 0.000488281 281.247 1 temp/skin_03_480_UB.mzML2384 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000577929 277 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892846 48112.4 42.3844 13.9866 4 0.00286865 205.097 1 temp/skin_02_480_OF.mzML277 1 D-TRYPTOPHAN LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 205.1 204.09 0.0 153-94-6 9060 c1cccc2c1c(c[nH]2)C[C@@H](N)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 1.0 Positive GNPS-EMBL-MCF 205.1 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:CCMSLIB00000577929 CCMSLIB00005736064 2473 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892824 82820.8 393.638 3.03823 11 0.000854492 281.248 1 temp/bld_plt1_trep_09_120_T3.mzML2473 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003135259 2802 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892818 30442.2 436.818 6.7547 2 0.00141907 210.087 1 temp/skin_02_600_FH.mzML2802 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010126570 166 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892813 37484.3 24.7398 1.53251 7 0.000320435 209.092 1 temp/bld_plt1_trep_09_120_T2.mzML166 1 L-kynurenine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 209.092 0.0 1.0 Nc1ccccc1C(=O)C[C@H](N)C(=O)O """InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1""" 3.0 Positive BERKELEY-LAB 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010126570 CCMSLIB00010102901 107 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892806 1110120.0 15.9068 0.0 4 0.0 198.085 1 temp/skin_04_360_UB.mzML107 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00006679654 217 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892796 26644.1 32.7356 4.42387 4 0.000717163 162.113 1 temp/bld_plt2_03_120_1.mzML217 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00003135259 2635 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892771 28492.7 424.876 8.13469 2 0.00170898 210.088 1 temp/bld_plt2_07_240_1.mzML2635 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013650515 937 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.892757 262039.0 147.4 31.1842 6 0.0085144 273.027 1 temp/skin_09_60_OF.mzML937 1 CCMSLIB00010149160 2125 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892751 118555.0 326.703 1.01646 9 0.000610352 600.469 1 temp/skin_09_120_UB.mzML2125 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013655151 220 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.892749 99761.4 33.5502 2.3366 6 0.000549316 235.093 1 temp/bld_plt1_11_600_1.mzML220 1 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892728 434225.0 21.4171 2.00237 2 0.000518799 259.093 1 temp/skin_02_120_FH.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013655219 182 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.892716 446661.0 27.0638 33.6124 2 0.0108948 324.119 1 temp/skin_03_720_OF.mzML182 1 CCMSLIB00003135796 1027 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892693 36580.7 152.776 0.225195 3 6.10352e-05 271.032 1 temp/derm_000092455.mzML1027 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006681219 298 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892669 48292.0 45.3773 0.609937 5 0.000106812 175.119 1 temp/skin_04_60_FH.mzML298 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010148019 1880 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892664 204645.0 294.377 0.101627 7 3.05176e-05 300.29 1 temp/skin_02_480_FH.mzML1880 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00000221217 593 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892639 109255.0 91.0022 2.621 4 0.000762939 291.086 1 temp/skin_09_120_UB.mzML593 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010152594 2147 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892615 99852.3 340.092 2.40503 2 0.000671387 279.158 1 temp/bld_plt2_10_90_1.mzML2147 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003136765 2700 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892615 123077.0 414.014 0.646415 12 0.000183105 283.263 1 temp/skin_11_1440_OF.mzML2700 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010152594 2172 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892536 89121.7 340.967 1.0932 4 0.000305176 279.159 1 temp/bld_plt2_09_90_1.mzML2172 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000841947 1933 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892512 74057.4 300.926 0.266429 3 6.10352e-05 229.086 1 temp/skin_10_60_UB.mzML1933 1 MassbankEU:SM862902 Benzophenone-3|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 229.086 0.0 1.0 131-57-7 COc1ccc(C(=O)c2ccccc2)c(O)c1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANKEU 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841947 CCMSLIB00010141355 2121 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892448 89904.5 328.188 0.0 2 0.0 311.164 1 temp/skin_10_480_UB.mzML2121 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00000221217 911 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892434 28461.7 142.793 2.83068 4 0.000823975 291.086 1 temp/skin_07_90_OF.mzML911 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006675278 134 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892426 303179.0 19.7261 0.824507 2 0.000213623 259.092 1 temp/skin_02_360_UB.mzML134 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013643816 1161 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.892421 690972.0 180.876 2.38798 8 0.000671387 281.154 1 temp/skin_10_1440_OF.mzML1161 1 CCMSLIB00005738623 2324 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892404 133084.0 372.051 0.98362 8 0.000274658 279.232 1 temp/bld_plt1_02_480_1.mzML2324 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655151 312 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.892399 42159.5 48.817 2.72604 6 0.000640869 235.093 1 temp/bld_plt1_02_0_1.mzML312 1 CCMSLIB00006678666 506 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892362 42813.2 77.2507 1.63675 4 0.000335693 205.097 1 temp/bld_plt1_05_60_1.mzML506 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00010135391 192 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892343 92490.7 28.4959 0.074022 6 1.52588e-05 206.139 1 temp/skin_05_360_FH.mzML192 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00000577929 283 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892339 66318.5 43.5003 12.6475 4 0.00259399 205.097 1 temp/bld_plt2_01_1440_1.mzML283 1 D-TRYPTOPHAN LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 205.1 204.09 0.0 153-94-6 9060 c1cccc2c1c(c[nH]2)C[C@@H](N)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 1.0 Positive GNPS-EMBL-MCF 205.1 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:CCMSLIB00000577929 CCMSLIB00010150578 149 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892326 97871.6 22.1939 1.04925 3 0.000228882 218.139 1 temp/bld_plt1_trep_10_120_T2.mzML149 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00010152594 2230 ccms_peak/raw_data/diphen_1ulmL_test_LC_newmethod.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892319 67486.3 341.474 1.42116 2 0.000396729 279.159 1 temp/diphen_1ulmL_test_LC_newmethod.mzML2230 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003136956 1826 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892308 175838.0 290.296 3.96285 2 0.00231934 585.271 1 temp/bld_plt2_08_360_1.mzML1826 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013652397 2547 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.892299 153038.0 390.037 0.724238 7 0.000274658 379.238 1 temp/skin_05_240_OF.mzML2547 1 CCMSLIB00010152594 2301 ccms_peak/raw_data/diphen_calcurve_blk_7.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89226 89507.4 341.092 0.218639 2 6.10352e-05 279.159 1 temp/diphen_calcurve_blk_7.mzML2301 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006680071 1335 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892253 108288.0 206.398 0.588142 14 0.000213623 363.217 1 temp/bld_plt2_09_30_1.mzML1335 1 CORTISOL ESI Orbitrap isolated MoNA MoNA:MoNA037253 M+H 363.217 0.0 1.0 C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@](C(=O)CO)([C@@]4(C)C[C@@H]([C@@H]31)O)O """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680071 CCMSLIB00003136574 1624 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89224 259915.0 253.966 0.163513 15 6.10352e-05 373.274 1 temp/bld_plt2_04_1440_1.mzML1624 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 373.274 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136574 CCMSLIB00010139352 1893 ccms_peak/raw_data/skin_blank_17.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892235 110376.0 281.934 1.24948 2 0.000518799 415.212 1 temp/skin_blank_17.mzML1893 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013654763 1383 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.892208 252898.0 213.878 2.13045 4 0.000579834 272.164 1 temp/skin_07_720_FH.mzML1383 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00005738623 2335 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8922 85111.5 371.89 0.327873 8 9.15527e-05 279.232 1 temp/bld_plt1_10_360_1.mzML2335 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2754 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892199 93873.7 437.119 0.218582 8 6.10352e-05 279.232 1 temp/bld_plt2_11_360_1.mzML2754 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010108593 263 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892165 136916.0 39.9512 2.66431 5 0.000442505 166.086 1 temp/bld_plt2_03_1440_1.mzML263 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003138424 2011 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892138 81004.5 314.588 30.1875 3 0.00918579 304.3 1 temp/skin_01_600_FH.mzML2011 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00004694538 445 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892109 49148.7 67.9497 64.5774 5 0.0132446 205.084 1 temp/skin_04_90_FH.mzML445 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00010149714 1526 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892074 57813.0 237.834 0.0794157 3 1.52588e-05 192.138 1 temp/bld_plt2_04_1440_1.mzML1526 1 Diethyltoluamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 192.138 191.131 1.0 CCN(CC)C(=O)c1cccc(C)c1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" MMOXZBCLCQITDF-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010149714 CCMSLIB00005435780 225 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892048 104363.0 34.9446 2.71199 8 0.000854492 315.08 1 temp/bld_plt2_04_720_1.mzML225 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003136956 2723 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.892036 91858.2 432.606 3.44143 2 0.00201416 585.271 1 temp/bld_plt2_04_1440_1.mzML2723 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00000221217 600 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891996 87275.3 95.3614 1.99196 4 0.000579834 291.086 1 temp/skin_04_1440_OF.mzML600 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005877199 1230 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891983 128018.0 190.908 2.408 4 0.00100708 418.223 1 temp/bld_plt1_trep_09_120_T3.mzML1230 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00013650515 937 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.891968 231641.0 146.105 30.5136 6 0.0083313 273.027 1 temp/skin_02_90_OF.mzML937 1 CCMSLIB00005435780 125 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891957 75870.0 18.9628 3.00256 8 0.000946045 315.08 1 temp/bld_plt2_blk_05.mzML125 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013654763 1370 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.891939 412029.0 214.08 1.56981 5 0.000427246 272.165 1 temp/bld_plt1_05_60_1.mzML1370 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010129864 2031 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891936 144253.0 317.423 0.666127 6 0.000274658 412.321 1 temp/skin_01_240_FH.mzML2031 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00005435514 1478 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891929 172951.0 233.399 0.340365 15 0.000152588 448.306 1 temp/derm_000092430.mzML1478 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00003135259 2787 ccms_peak/raw_data/derm_000092381.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891899 71214.8 437.14 6.60944 2 0.00138855 210.087 1 temp/derm_000092381.mzML2787 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010148019 1917 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891891 200106.0 295.688 0.508136 8 0.000152588 300.29 1 temp/skin_08_600_FH.mzML1917 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010102901 108 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891862 722573.0 15.9781 0.385158 4 7.62939e-05 198.085 1 temp/skin_02_360_UB.mzML108 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00000567923 2104 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891851 753337.0 326.563 2.17016 12 0.000610352 281.248 1 temp/skin_08_1440_FH.mzML2104 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010148019 1890 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891834 188735.0 294.061 0.0 7 0.0 300.29 1 temp/skin_02_1440_FH.mzML1890 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00006356283 1709 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891829 116842.0 262.314 83.258 2 0.01474 177.055 1 temp/skin_03_30_UB.mzML1709 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005738623 2042 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891826 111164.0 317.925 0.218582 9 6.10352e-05 279.232 1 temp/skin_08_60_UB.mzML2042 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005463897 1848 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891825 120029.0 292.027 0.939583 14 0.000335693 357.279 1 temp/bld_plt2_08_480_1.mzML1848 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00005738623 2355 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891824 195151.0 372.664 0.98362 9 0.000274658 279.232 1 temp/bld_plt2_07_0_1.mzML2355 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010114338 2684 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891793 24680.6 413.324 0.805356 7 0.000213623 265.253 1 temp/skin_11_600_UB.mzML2684 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010145118 300 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891773 38574.4 44.6566 0.832966 4 0.000244141 293.098 1 temp/bld_plt1_blk_01.mzML300 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010108593 166 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89177 57723.8 24.9294 2.29682 4 0.00038147 166.086 1 temp/derm_000092416.mzML166 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003135259 2710 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89177 22775.8 425.25 7.04522 2 0.0014801 210.087 1 temp/skin_08_120_OF.mzML2710 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138424 2046 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891743 73585.1 314.687 29.1846 3 0.00888062 304.3 1 temp/skin_04_1440_UB.mzML2046 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006678666 274 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891734 58492.0 42.2534 1.93435 4 0.000396729 205.097 1 temp/bld_plt2_trep_10_120_T3.mzML274 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00010152594 2301 ccms_peak/raw_data/diphen_calcurve_100ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891719 74381.0 340.21 0.218639 3 6.10352e-05 279.159 1 temp/diphen_calcurve_100ngmL_2.mzML2301 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013650515 943 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.891692 159952.0 144.899 31.4078 5 0.00857544 273.027 1 temp/skin_09_720_OF.mzML943 1 CCMSLIB00010102901 105 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891665 934051.0 15.5526 0.539221 4 0.000106812 198.085 1 temp/skin_02_90_UB.mzML105 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00010148019 1921 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891639 198450.0 293.73 0.406509 7 0.00012207 300.29 1 temp/skin_03_30_FH.mzML1921 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005435780 110 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891635 649505.0 16.7006 4.64913 12 0.00146484 315.08 1 temp/bld_plt1_trep_07_120_T2.mzML110 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005877199 1227 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891631 136482.0 191.614 2.91879 3 0.0012207 418.223 1 temp/bld_plt1_trep_07_120_T3.mzML1227 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00003134529 1642 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891594 132210.0 257.62 0.312362 5 9.15527e-05 293.098 1 temp/bld_plt1_05_600_1.mzML1642 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00010130062 1770 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89154 79021.3 276.886 0.426605 6 0.00012207 286.144 1 temp/bld_plt2_08_1440_1.mzML1770 1 piperine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 286.144 285.137 1.0 O=C(/C=C/C=C/c1cc2c(cc1)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+""" MXXWOMGUGJBKIW-YPCIICBESA-N 3.0 Positive MCE-DRUG 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010130062 CCMSLIB00013650515 923 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.891539 200112.0 144.088 30.1783 6 0.00823975 273.027 1 temp/skin_10_480_FH.mzML923 1 CCMSLIB00003134732 2373 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891511 54517.2 364.194 2.13417 6 0.000640869 300.29 1 temp/skin_04_90_UB.mzML2373 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 1.0 544310 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) 3.0 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 CCMSLIB00010151226 1385 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891489 241321.0 214.132 0.187669 4 6.10352e-05 325.227 1 temp/skin_10_600_UB.mzML1385 1 Denatonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 325.227 325.227 1.0 CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1 """InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1""" ZFQMTVNLDNXRNQ-UHFFFAOYSA-O 3.0 Positive MCE-DRUG 325.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze ZFQMTVNLDNXRNQ-UHFFFAOYSA-O ZFQMTVNLDNXRNQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151226 CCMSLIB00013654763 1392 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.891487 261379.0 213.952 1.23342 6 0.000335693 272.165 1 temp/skin_05_720_OF.mzML1392 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003139779 103 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891422 1065730.0 15.1715 0.154063 5 3.05176e-05 198.085 1 temp/skin_02_720_UB.mzML103 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00010145118 1472 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891419 81873.0 228.016 0.728845 4 0.000213623 293.098 1 temp/bld_plt2_08_60_1.mzML1472 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435515 1486 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891417 180692.0 232.643 1.13476 14 0.000488281 430.296 1 temp/bld_plt2_04_360_1.mzML1486 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00003137232 208 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891406 53033.6 31.1149 8.12886 6 0.0014801 182.081 1 temp/skin_05_30_UB.mzML208 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 182.08 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.08 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137232 CCMSLIB00010145118 1551 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891369 90206.6 242.328 0.312362 4 9.15527e-05 293.098 1 temp/bld_plt2_02_120_1.mzML1551 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006366909 578 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891366 77386.9 89.5099 13.1049 5 0.0038147 291.086 1 temp/skin_05_1440_FH.mzML578 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010152594 2151 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891348 144826.0 339.196 5.13802 2 0.00143433 279.158 1 temp/bld_plt2_01_480_1.mzML2151 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000567955 2247 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891338 88996.5 351.301 1.73613 8 0.000488281 281.247 1 temp/skin_02_480_FH.mzML2247 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013655151 222 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.891324 89394.1 34.0758 2.72604 6 0.000640869 235.093 1 temp/bld_plt1_05_600_1.mzML222 1 CCMSLIB00006675278 144 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89132 396930.0 21.3553 0.70672 2 0.000183105 259.092 1 temp/skin_02_120_UB.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010152594 2194 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891313 78963.8 340.113 0.327959 2 9.15527e-05 279.159 1 temp/bld_plt1_trep_10_120_T3.mzML2194 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000223091 902 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891297 53790.9 140.142 3.25004 4 0.000946045 291.086 1 temp/skin_07_600_UB.mzML902 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00010108593 166 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891254 68021.3 25.0585 2.75618 3 0.000457764 166.086 1 temp/derm_000092415.mzML166 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003135259 2688 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891226 27300.9 421.112 6.39154 2 0.00134277 210.087 1 temp/derm_000092450.mzML2688 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138556 2375 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891186 45970.1 364.163 2.54068 5 0.000762939 300.29 1 temp/skin_03_360_FH.mzML2375 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00003137498 301 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891185 46499.5 45.7158 0.348535 7 6.10352e-05 175.119 1 temp/skin_05_0_UB.mzML301 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00013655151 228 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.891163 87099.0 35.2109 2.20679 6 0.000518799 235.093 1 temp/bld_plt1_04_60_1.mzML228 1 CCMSLIB00006679595 390 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891133 240393.0 59.7974 0.674153 3 0.00012207 181.072 1 temp/bld_plt2_trep_09_120_T3.mzML390 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00000207571 1603 ccms_peak/raw_data/diphen_calcurve_250ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891112 43953.2 236.932 2.30306 2 0.000442505 192.138 1 temp/diphen_calcurve_250ngmL_1.mzML1603 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00003136870 2666 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891109 84771.8 413.785 0.754151 11 0.000213623 283.263 1 temp/skin_04_360_FH.mzML2666 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136765 2698 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8911 52277.9 415.327 1.18509 11 0.000335693 283.263 1 temp/skin_08_600_UB.mzML2698 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005720266 2465 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891034 85632.8 386.287 1.78162 3 0.000518799 291.196 1 temp/skin_07_1440_UB.mzML2465 1 Octinoxate LC-ESI Orbitrap Commercial Daniel Petras Ralph Torres M+H 291.195 291.195 1.0 CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720266 CCMSLIB00006356283 1650 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.891025 75209.0 263.331 83.9475 2 0.0148621 177.055 1 temp/bld_plt2_07_240_1.mzML1650 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010125664 2681 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89102 37552.9 414.934 1.26556 10 0.000335693 265.253 1 temp/skin_04_30_FH.mzML2681 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010107223 1140 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890993 36451.6 179.483 0.806865 6 0.000152588 189.112 1 temp/derm_000092419.mzML1140 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003134529 1291 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890935 61492.3 198.235 0.728845 5 0.000213623 293.098 1 temp/bld_plt2_04_120_1.mzML1291 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00005435515 1490 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890929 139365.0 231.872 0.638302 15 0.000274658 430.295 1 temp/bld_plt2_trep_09_120_T1.mzML1490 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00010125664 2225 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890925 43275.3 343.632 0.920407 9 0.000244141 265.253 1 temp/skin_09_1440_OF.mzML2225 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00006366909 875 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890919 66928.9 136.769 12.371 5 0.00360107 291.086 1 temp/skin_08_30_OF.mzML875 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010108593 159 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890904 75760.1 24.6381 2.66431 4 0.000442505 166.086 1 temp/derm_000092430.mzML159 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00004719178 157 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890888 127440.0 22.7702 1.02892 2 0.000259399 252.109 1 temp/skin_01_600_OF.mzML157 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001488 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719178 CCMSLIB00000567923 2470 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890886 119733.0 393.307 3.14673 11 0.00088501 281.248 1 temp/bld_plt1_09_600_1.mzML2470 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890779 341570.0 21.3782 1.53123 2 0.000396729 259.092 1 temp/skin_04_1440_UB.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00000221371 120 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890754 1993430.0 17.5972 2.84616 4 0.000427246 150.113 1 temp/skin_11_720_FH.mzML120 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00003138424 2033 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890733 94395.3 314.68 30.0872 3 0.00915527 304.3 1 temp/skin_07_60_UB.mzML2033 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005435595 1511 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890731 446406.0 233.449 1.70899 12 0.000793457 464.283 1 temp/derm_000092372.mzML1511 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00006675278 129 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890702 124414.0 18.8589 1.88459 2 0.000488281 259.092 1 temp/skin_07_240_OF.mzML129 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003135796 922 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890695 78597.6 139.984 0.450391 4 0.00012207 271.032 1 temp/bld_plt2_05_120_1.mzML922 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010149714 1552 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890678 50166.0 237.656 0.317663 3 6.10352e-05 192.138 1 temp/skin_03_60_FH.mzML1552 1 Diethyltoluamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 192.138 191.131 1.0 CCN(CC)C(=O)c1cccc(C)c1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" MMOXZBCLCQITDF-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010149714 CCMSLIB00006366909 912 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890669 73105.1 138.184 12.7904 5 0.00372314 291.086 1 temp/skin_11_600_OF.mzML912 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005736064 2500 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890665 50686.0 392.023 2.60419 11 0.000732422 281.248 1 temp/bld_plt2_04_120_1.mzML2500 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003136870 2695 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890644 48741.4 414.243 1.83151 9 0.000518799 283.264 1 temp/skin_11_720_FH.mzML2695 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010152594 2259 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890627 65779.0 340.03 0.546598 2 0.000152588 279.159 1 temp/bld_plt2_trep_07_120_T1.mzML2259 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135625 552 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890555 81275.4 87.562 1.78229 6 0.000518799 291.087 1 temp/skin_08_60_UB.mzML552 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010152594 2167 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890489 87654.8 339.889 3.93551 2 0.00109863 279.158 1 temp/bld_plt1_trep_09_120_T2.mzML2167 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000221371 224 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890476 53065.6 33.3293 2.94781 4 0.000442505 150.113 1 temp/skin_10_600_OF.mzML224 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010139352 1820 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890433 145473.0 284.804 1.91097 2 0.000793457 415.212 1 temp/bld_plt1_trep_07_120_T2.mzML1820 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010114338 2674 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890424 29614.3 413.955 0.460203 8 0.00012207 265.253 1 temp/skin_04_720_FH.mzML2674 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010118560 1170 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890422 37688.9 179.602 1.2103 5 0.000228882 189.112 1 temp/derm_000092432.mzML1170 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010118560 CCMSLIB00013655151 224 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.890395 93996.3 33.9999 2.53132 6 0.000595093 235.093 1 temp/bld_plt1_09_60_1.mzML224 1 CCMSLIB00010145054 251 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890376 32392.3 39.104 0.269126 5 4.57764e-05 170.092 1 temp/bld_plt1_02_480_1.mzML251 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00005463897 1659 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890375 74219.6 262.453 0.170833 13 6.10352e-05 357.279 1 temp/bld_plt2_04_720_1.mzML1659 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00005435779 1284 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890372 69798.5 197.499 4.47721 5 0.00131226 293.098 1 temp/bld_plt2_09_90_1.mzML1284 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013650515 957 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.890372 126833.0 144.956 30.6254 6 0.00836182 273.027 1 temp/skin_11_60_OF.mzML957 1 CCMSLIB00013654763 1369 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.890369 343473.0 213.965 1.00916 5 0.000274658 272.165 1 temp/bld_plt1_trep_10_120_T1.mzML1369 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003135915 131 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890348 69502.0 19.3366 2.71154 6 0.000976562 360.15 1 temp/skin_04_360_FH.mzML131 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+NH4 360.151 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.151 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:CCMSLIB00003135915 CCMSLIB00005738623 2349 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890345 126250.0 372.803 1.31149 8 0.000366211 279.232 1 temp/bld_plt1_trep_09_120_T1.mzML2349 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134732 2349 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890311 48628.0 364.42 1.93092 5 0.000579834 300.29 1 temp/skin_05_30_UB.mzML2349 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 1.0 544310 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) 3.0 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 CCMSLIB00013645624 2549 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.890281 184555.0 397.183 1.11934 11 0.000732422 654.331 1 temp/derm_000092425.mzML2549 1 CCMSLIB00006678666 286 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890276 58432.1 44.8633 1.33916 4 0.000274658 205.097 1 temp/skin_01_1440_FH.mzML286 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00005738623 1975 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.89027 83502.5 311.611 1.09291 8 0.000305176 279.232 1 temp/bld_plt2_01_240_1.mzML1975 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013650515 920 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.890259 243757.0 145.691 31.5196 6 0.00860596 273.027 1 temp/skin_09_1440_UB.mzML920 1 CCMSLIB00005464192 392 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890249 30534.2 59.7486 0.348535 5 6.10352e-05 175.119 1 temp/skin_05_480_UB.mzML392 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00010114511 2503 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890218 482661.0 397.425 5.17164 17 0.0032959 637.305 1 temp/derm_000092430.mzML2503 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00003135259 2716 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890217 27436.2 431.115 7.04522 2 0.0014801 210.087 1 temp/bld_plt1_09_120_1.mzML2716 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1181 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.890197 1282440.0 179.988 3.25633 8 0.000915527 281.154 1 temp/skin_11_720_FH.mzML1181 1 CCMSLIB00003135796 942 ccms_peak/raw_data/skin_blank_09.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890195 52094.9 138.299 1.01338 3 0.000274658 271.032 1 temp/skin_blank_09.mzML942 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006675278 147 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890186 423788.0 21.4772 1.29565 2 0.000335693 259.092 1 temp/skin_03_600_OF.mzML147 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003136956 1835 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890112 167287.0 289.531 3.85857 3 0.0022583 585.271 1 temp/bld_plt1_05_240_1.mzML1835 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013650515 941 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.890056 127083.0 145.017 30.4018 6 0.00830078 273.027 1 temp/skin_05_240_UB.mzML941 1 CCMSLIB00000221217 894 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890024 64625.5 137.945 2.72584 4 0.000793457 291.086 1 temp/skin_05_720_OF.mzML894 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013643816 1182 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.890018 1555740.0 180.242 1.9538 9 0.000549316 281.153 1 temp/skin_11_1440_OF.mzML1182 1 CCMSLIB00003136956 1920 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.890006 154698.0 300.44 3.75428 2 0.00219727 585.271 1 temp/bld_plt1_09_360_1.mzML1920 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005765733 947 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889986 23149.6 146.034 1.51064 3 0.000320435 212.118 1 temp/bld_plt1_01_600_1.mzML947 1 Massbank:LU084502 1,3-Diphenylguanidine|1,2-diphenylguanidine ESI Hybrid FT Isolated Massbank Massbank M+H 212.118 0.0 1.0 102-06-7 N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) 3.0 Positive MASSBANK 212.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H13N3 OWRCNXZUPFZXOS-UHFFFAOYSA-N OWRCNXZUPFZXOS Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765733 CCMSLIB00010149160 2176 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889927 106596.0 334.52 0.0 7 0.0 600.468 1 temp/skin_03_1440_OF.mzML2176 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013654623 1033 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.889906 33967.4 159.333 3.98021 7 0.00119019 299.027 1 temp/bld_plt1_07_240_1.mzML1033 1 CCMSLIB00013655151 227 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.889888 60681.9 33.9936 2.79094 6 0.000656128 235.093 1 temp/bld_plt2_05_120_1.mzML227 1 CCMSLIB00005738623 2374 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889837 75490.0 372.722 0.765038 8 0.000213623 279.232 1 temp/bld_plt2_01_30_1.mzML2374 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010152336 2483 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88983 272456.0 388.991 0.423429 4 0.000152588 360.363 1 temp/derm_000092448.mzML2483 1 Cetalkonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 360.362 360.362 1.0 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 3.0 Positive MCE-DRUG 360.362 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QDYLMAYUEZBUFO-UHFFFAOYSA-N QDYLMAYUEZBUFO Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152336 CCMSLIB00010141355 2122 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889749 72732.4 328.028 0.392302 2 0.00012207 311.164 1 temp/skin_10_60_FH.mzML2122 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00010152594 2244 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889664 61187.3 339.523 0.546598 2 0.000152588 279.159 1 temp/bld_plt2_blk_01.mzML2244 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006675278 147 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889664 534021.0 21.4883 2.00237 2 0.000518799 259.093 1 temp/skin_05_720_UB.mzML147 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010108593 187 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889663 61164.5 28.2496 3.0318 4 0.00050354 166.087 1 temp/bld_plt1_blk_03.mzML187 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010145118 104 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889644 173302.0 15.2592 0.937087 5 0.000274658 293.098 1 temp/bld_plt2_03_240_1.mzML104 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000207571 1517 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889597 51667.0 237.66 1.19124 2 0.000228882 192.138 1 temp/skin_01_240_UB.mzML1517 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00006356283 1666 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889495 50235.3 262.438 82.3961 2 0.0145874 177.055 1 temp/derm_000092430.mzML1666 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006366909 870 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889486 62535.3 136.583 11.8468 5 0.00344849 291.087 1 temp/skin_02_360_OF.mzML870 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006367074 897 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889478 65005.3 138.846 12.0565 6 0.00350952 291.086 1 temp/skin_10_120_FH.mzML897 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367074 CCMSLIB00010114511 2525 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889468 1085270.0 397.685 4.78856 21 0.00305176 637.305 1 temp/derm_000092412.mzML2525 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00003135932 1143 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889467 233900.0 175.76 3.16674 6 0.000579834 183.102 1 temp/skin_05_1440_UB.mzML1143 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010148019 1891 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889456 115618.0 293.975 0.609763 8 0.000183105 300.29 1 temp/skin_09_60_OF.mzML1891 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010139352 1818 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889452 113467.0 285.252 0.881987 2 0.000366211 415.212 1 temp/bld_plt2_03_60_1.mzML1818 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003136956 1830 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889448 226530.0 289.004 4.17143 3 0.00244141 585.271 1 temp/bld_plt2_08_0_1.mzML1830 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00000567923 2457 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88944 462268.0 393.605 2.92972 12 0.000823975 281.248 1 temp/bld_plt2_03_30_1.mzML2457 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006366909 897 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88942 73911.1 138.392 11.2178 5 0.00326538 291.087 1 temp/skin_05_90_OF.mzML897 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00000577929 282 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88942 63886.5 43.4074 13.8378 4 0.00283813 205.097 1 temp/skin_11_360_FH.mzML282 1 D-TRYPTOPHAN LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 205.1 204.09 0.0 153-94-6 9060 c1cccc2c1c(c[nH]2)C[C@@H](N)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 1.0 Positive GNPS-EMBL-MCF 205.1 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:CCMSLIB00000577929 CCMSLIB00003136956 1836 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889395 217796.0 289.536 4.38 2 0.00256348 585.272 1 temp/bld_plt1_05_600_1.mzML1836 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013650515 940 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.889389 178617.0 147.139 30.4018 5 0.00830078 273.027 1 temp/skin_09_360_UB.mzML940 1 CCMSLIB00013643816 1161 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.889388 347146.0 181.783 2.60507 8 0.000732422 281.154 1 temp/skin_02_0_FH.mzML1161 1 CCMSLIB00013655151 218 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.889379 105720.0 33.3538 2.14189 6 0.00050354 235.092 1 temp/bld_plt1_07_600_1.mzML218 1 CCMSLIB00005758428 879 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889376 50337.4 137.535 3.1452 4 0.000915527 291.086 1 temp/skin_09_240_OF.mzML879 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00010152594 2156 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889327 97776.3 339.46 2.51435 2 0.000701904 279.158 1 temp/bld_plt1_trep_07_120_T2.mzML2156 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010102901 106 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889299 1117220.0 15.4532 0.308126 4 6.10352e-05 198.085 1 temp/skin_05_240_UB.mzML106 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003136025 2026 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889283 77130.8 312.319 3.81092 4 0.00115967 304.3 1 temp/skin_09_480_FH.mzML2026 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00004694538 437 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889259 51997.2 67.6353 64.3542 5 0.0131989 205.084 1 temp/skin_05_0_OF.mzML437 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00006675278 144 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889235 285692.0 21.2063 2.00237 2 0.000518799 259.093 1 temp/skin_08_480_OF.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010125870 2645 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889233 49149.9 417.036 1.14183 6 0.000305176 267.268 1 temp/derm_000092417.mzML2645 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010139352 1813 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889225 99485.7 285.172 1.91097 2 0.000793457 415.212 1 temp/bld_plt1_07_240_1.mzML1813 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003136765 2711 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889192 110565.0 413.737 1.72377 11 0.000488281 283.263 1 temp/skin_11_480_UB.mzML2711 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00000221217 498 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88918 27497.9 77.6752 1.67744 4 0.000488281 291.087 1 temp/skin_09_480_OF.mzML498 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003134732 2335 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889117 69003.4 364.122 2.43906 5 0.000732422 300.29 1 temp/skin_02_30_OF.mzML2335 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 1.0 544310 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) 3.0 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 CCMSLIB00006679518 309 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889117 48366.3 46.5609 1.33916 5 0.000274658 205.097 1 temp/derm_000092442.mzML309 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010125870 2658 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889114 48088.3 416.204 1.14183 7 0.000305176 267.268 1 temp/derm_000092424.mzML2658 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010149160 2234 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88911 242692.0 348.791 0.101646 7 6.10352e-05 600.468 1 temp/skin_08_0_OF.mzML2234 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010152594 2299 ccms_peak/raw_data/diphen_calcurve_50ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88909 106973.0 340.779 0.10932 3 3.05176e-05 279.159 1 temp/diphen_calcurve_50ngmL_2.mzML2299 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003138424 2086 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889065 50972.5 320.711 29.0843 3 0.0088501 304.3 1 temp/skin_08_720_OF.mzML2086 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00000221217 809 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889053 43320.3 123.124 3.35488 4 0.000976562 291.086 1 temp/skin_03_600_OF.mzML809 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135969 1166 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.889031 106809.0 179.283 1.60523 6 0.000274658 171.102 1 temp/derm_000092383.mzML1166 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135969 CCMSLIB00013654763 1375 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.888987 258518.0 213.955 0.336387 5 9.15527e-05 272.165 1 temp/bld_plt1_trep_09_120_T1.mzML1375 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003138556 2372 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888975 61362.5 362.633 2.64231 6 0.000793457 300.29 1 temp/skin_03_60_UB.mzML2372 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00005738623 2106 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888968 127292.0 320.646 0.546456 7 0.000152588 279.232 1 temp/skin_01_600_OF.mzML2106 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006356283 1682 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888946 80147.5 262.726 82.6547 2 0.0146332 177.055 1 temp/skin_01_600_UB.mzML1682 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00006366909 553 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888924 66469.3 84.9526 12.4758 5 0.00363159 291.086 1 temp/skin_08_360_FH.mzML553 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006679654 105 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888909 197263.0 15.6056 3.95325 4 0.000640869 162.113 1 temp/derm_000092448.mzML105 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00003136765 2228 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888897 156146.0 343.059 0.107736 12 3.05176e-05 283.263 1 temp/skin_05_600_FH.mzML2228 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005435779 1560 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888866 77417.5 243.169 3.33187 6 0.000976562 293.098 1 temp/bld_plt2_11_360_1.mzML1560 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138556 2389 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888857 59585.2 363.924 2.54068 5 0.000762939 300.29 1 temp/skin_11_360_OF.mzML2389 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00010133244 140 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888839 53650.5 20.8971 0.324491 6 7.62939e-05 235.119 1 temp/skin_01_240_OF.mzML140 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010129864 2038 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888834 116731.0 313.017 0.592113 5 0.000244141 412.321 1 temp/skin_09_720_OF.mzML2038 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00006120285 96 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88877 4615810.0 14.3777 0.391058 2 6.10352e-05 156.077 1 temp/skin_02_0_UB.mzML96 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00003135259 2793 ccms_peak/raw_data/derm_000092429.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888748 38205.3 437.099 6.46417 2 0.00135803 210.087 1 temp/derm_000092429.mzML2793 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136765 2207 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888734 121337.0 344.714 1.18509 12 0.000335693 283.263 1 temp/skin_08_120_FH.mzML2207 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013643816 1191 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.888726 953507.0 180.886 2.49652 9 0.000701904 281.154 1 temp/skin_11_60_OF.mzML1191 1 CCMSLIB00010139352 1887 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88872 102036.0 284.68 1.10248 2 0.000457764 415.212 1 temp/bld_plt1_blk_03.mzML1887 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00000577909 106 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888719 100761.0 15.9685 6.95562 5 0.00126648 182.081 1 temp/derm_000092374.mzML106 1 L-TYROSINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 182.08 181.074 0.0 60-18-4 6057 O=C(O)C(N)Cc1ccc(O)cc1 InChI=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) 1.0 Positive GNPS-EMBL-MCF 182.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00000577909 CCMSLIB00010122949 175 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888687 221581.0 26.2331 1.03631 7 0.000213623 206.139 1 temp/skin_04_480_FH.mzML175 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00013654849 2503 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.888687 151481.0 391.371 3.21882 4 0.0012207 379.238 1 temp/skin_04_0_OF.mzML2503 1 CCMSLIB00013655151 316 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.888669 55279.9 48.6223 2.2717 7 0.000534058 235.093 1 temp/bld_plt1_10_1440_1.mzML316 1 CCMSLIB00006356283 1685 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888647 85894.4 262.074 83.8613 2 0.0148468 177.055 1 temp/bld_plt2_trep_09_120_T3.mzML1685 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003136025 2021 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88863 34649.6 314.497 3.00862 3 0.000915527 304.3 1 temp/skin_07_1440_OF.mzML2021 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010152594 2160 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888588 76818.3 338.433 1.0932 2 0.000305176 279.159 1 temp/derm_000092431.mzML2160 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010148019 1879 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888574 111840.0 293.556 0.101627 7 3.05176e-05 300.29 1 temp/skin_01_600_UB.mzML1879 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013654763 1368 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.888566 241158.0 213.73 1.00916 5 0.000274658 272.165 1 temp/bld_plt1_08_240_1.mzML1368 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013654763 1390 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.888535 123092.0 214.227 0.897032 6 0.000244141 272.165 1 temp/skin_08_720_UB.mzML1390 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00006366909 881 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888487 55352.8 137.35 12.2662 5 0.00357056 291.086 1 temp/skin_05_60_FH.mzML881 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005738623 2321 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888433 207989.0 371.86 1.09291 7 0.000305176 279.232 1 temp/bld_plt2_03_720_1.mzML2321 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2737 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888431 124208.0 437.751 0.874329 8 0.000244141 279.232 1 temp/bld_plt2_09_480_1.mzML2737 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1658 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888395 63623.2 256.283 3.75009 7 0.000686646 183.102 1 temp/skin_07_480_UB.mzML1658 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435780 128 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888387 1067130.0 19.2555 2.80885 8 0.00088501 315.08 1 temp/bld_plt1_09_360_1.mzML128 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005720266 2436 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888358 103883.0 384.297 0.733608 3 0.000213623 291.195 1 temp/skin_07_0_FH.mzML2436 1 Octinoxate LC-ESI Orbitrap Commercial Daniel Petras Ralph Torres M+H 291.195 291.195 1.0 CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720266 CCMSLIB00003136870 2212 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888322 78936.7 345.099 0.646415 10 0.000183105 283.263 1 temp/skin_04_60_OF.mzML2212 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136956 1814 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888296 111336.0 289.784 4.69285 2 0.00274658 585.272 1 temp/bld_plt1_02_600_1.mzML1814 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010126517 125 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888296 25846.0 19.1421 0.433235 6 7.62939e-05 176.103 1 temp/derm_000092372.mzML125 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 176.103 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010126517 CCMSLIB00013654763 1371 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.888295 314552.0 213.123 0.784903 4 0.000213623 272.165 1 temp/bld_plt2_07_90_1.mzML1371 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00005738623 2344 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888279 168916.0 373.264 1.31149 9 0.000366211 279.232 1 temp/bld_plt1_05_600_1.mzML2344 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2134 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888245 94557.8 324.244 1.63937 8 0.000457764 279.232 1 temp/skin_11_600_OF.mzML2134 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2801 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888236 61663.8 436.878 6.46417 3 0.00135803 210.087 1 temp/derm_000092425.mzML2801 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005463909 1849 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888216 282637.0 292.358 0.427083 13 0.000152588 357.279 1 temp/bld_plt1_05_480_1.mzML1849 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00003135969 1136 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888211 122772.0 178.896 2.22949 6 0.00038147 171.102 1 temp/derm_000092419.mzML1136 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135969 CCMSLIB00003134732 2370 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888192 45842.8 364.911 2.43906 5 0.000732422 300.29 1 temp/skin_03_720_FH.mzML2370 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 1.0 544310 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) 3.0 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 CCMSLIB00010150578 151 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888174 70305.6 22.7913 0.979299 3 0.000213623 218.139 1 temp/bld_plt1_trep_07_120_T2.mzML151 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006680071 1324 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888165 144715.0 206.985 0.0840202 14 3.05176e-05 363.217 1 temp/bld_plt1_09_1440_1.mzML1324 1 CORTISOL ESI Orbitrap isolated MoNA MoNA:MoNA037253 M+H 363.217 0.0 1.0 C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@](C(=O)CO)([C@@]4(C)C[C@@H]([C@@H]31)O)O """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680071 CCMSLIB00010102901 108 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88816 815002.0 15.8976 0.385158 4 7.62939e-05 198.085 1 temp/skin_07_30_OF.mzML108 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00005435780 111 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888142 721009.0 16.5394 4.06799 12 0.00128174 315.08 1 temp/bld_plt2_09_720_1.mzML111 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135259 3118 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888115 26953.3 482.247 6.89996 2 0.00144958 210.087 1 temp/derm_000092423.mzML3118 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006679654 113 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888082 1485780.0 16.7255 3.29437 4 0.000534058 162.113 1 temp/skin_02_720_FH.mzML113 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00013655151 209 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.888065 75595.5 32.3634 2.01207 6 0.000473022 235.092 1 temp/bld_plt2_03_60_1.mzML209 1 CCMSLIB00006681219 232 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888059 66703.4 34.1863 0.958472 5 0.000167847 175.119 1 temp/skin_03_120_UB.mzML232 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010133244 112 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88804 815579.0 16.2587 0.843676 9 0.000198364 235.119 1 temp/skin_03_240_UB.mzML112 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00006416898 127 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.888024 190110.0 18.9325 22.082 2 0.00592041 268.104 1 temp/skin_04_720_OF.mzML127 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416898 CCMSLIB00010145118 1666 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887985 60072.7 260.406 0.624725 4 0.000183105 293.098 1 temp/bld_plt2_07_90_1.mzML1666 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006120285 95 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887964 3956370.0 14.2389 1.07541 2 0.000167847 156.077 1 temp/skin_10_60_FH.mzML95 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00010149160 2253 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887953 291057.0 349.033 0.101646 7 6.10352e-05 600.468 1 temp/skin_10_30_FH.mzML2253 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006679518 280 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887928 53821.2 43.4638 0.818377 5 0.000167847 205.097 1 temp/skin_01_720_FH.mzML280 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010114338 2228 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887815 122286.0 345.699 1.95586 9 0.000518799 265.252 1 temp/skin_08_360_UB.mzML2228 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005738623 2117 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887815 150828.0 321.41 0.218582 7 6.10352e-05 279.232 1 temp/skin_03_480_OF.mzML2117 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013644959 967 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.88779 75006.1 147.937 2.99297 5 0.000946045 316.09 1 temp/bld_plt2_01_240_1.mzML967 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00005883630 143 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88776 168931.0 21.3048 2.25674 5 0.00038147 169.036 1 temp/bld_plt1_04_240_1.mzML143 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00003136956 1848 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887715 184044.0 289.165 4.69285 2 0.00274658 585.272 1 temp/bld_plt2_07_90_1.mzML1848 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003136528 2460 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88771 52980.4 388.281 1.81365 10 0.000488281 269.227 1 temp/bld_plt1_09_360_1.mzML2460 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00003140041 131 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887694 47594.7 19.098 3.19151 6 0.0010376 325.113 1 temp/skin_07_360_FH.mzML131 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00003134732 2338 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887686 66965.6 363.407 2.13417 6 0.000640869 300.29 1 temp/skin_09_240_OF.mzML2338 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 1.0 544310 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) 3.0 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 CCMSLIB00005758428 874 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887683 57007.0 137.097 2.72584 4 0.000793457 291.086 1 temp/skin_02_480_OF.mzML874 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00000567955 1920 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887675 216877.0 296.482 2.17016 10 0.000610352 281.248 1 temp/skin_04_30_FH.mzML1920 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010148019 1897 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887668 110108.0 293.752 0.304881 9 9.15527e-05 300.29 1 temp/skin_08_480_FH.mzML1897 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00000577929 325 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887655 57229.3 50.2519 12.8707 5 0.00263977 205.097 1 temp/skin_07_600_OF.mzML325 1 D-TRYPTOPHAN LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 205.1 204.09 0.0 153-94-6 9060 c1cccc2c1c(c[nH]2)C[C@@H](N)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 1.0 Positive GNPS-EMBL-MCF 205.1 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:CCMSLIB00000577929 CCMSLIB00010145118 848 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887654 67932.6 125.97 1.24945 4 0.000366211 293.098 1 temp/bld_plt1_blk_02.mzML848 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003137665 131 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887648 55655.2 19.3893 0.169471 7 6.10352e-05 360.15 1 temp/skin_11_30_UB.mzML131 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00013643816 1171 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.887644 749672.0 180.19 3.03924 8 0.000854492 281.154 1 temp/skin_03_0_FH.mzML1171 1 CCMSLIB00003138424 2044 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887637 64772.8 318.426 29.4855 3 0.00897217 304.3 1 temp/skin_02_30_OF.mzML2044 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010145118 1099 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887637 68205.4 166.981 1.04121 3 0.000305176 293.098 1 temp/bld_plt2_09_720_1.mzML1099 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003134732 2337 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887564 65017.3 363.198 2.84557 5 0.000854492 300.29 1 temp/skin_07_720_FH.mzML2337 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 1.0 544310 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) 3.0 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 CCMSLIB00013655151 321 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.887532 54080.2 49.4897 2.14189 6 0.00050354 235.092 1 temp/bld_plt1_07_1440_1.mzML321 1 CCMSLIB00003138424 2020 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887531 41838.0 314.514 29.3852 3 0.00894165 304.3 1 temp/skin_07_30_OF.mzML2020 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135259 2748 ccms_peak/raw_data/derm_000092444.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887526 51300.9 438.266 6.89996 2 0.00144958 210.087 1 temp/derm_000092444.mzML2748 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1141 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.887513 739700.0 180.699 2.71361 8 0.000762939 281.154 1 temp/skin_10_0_FH.mzML1141 1 CCMSLIB00005758428 915 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8875 61294.6 138.171 3.25004 4 0.000946045 291.086 1 temp/skin_09_600_FH.mzML915 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00010114338 2657 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887493 35081.0 414.294 1.72576 8 0.000457764 265.253 1 temp/skin_02_1440_FH.mzML2657 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013650515 941 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.887488 163355.0 148.178 31.8549 6 0.00869751 273.027 1 temp/skin_01_360_FH.mzML941 1 CCMSLIB00013650515 970 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.887434 213667.0 146.165 30.9607 6 0.00845337 273.027 1 temp/skin_11_1440_UB.mzML970 1 CCMSLIB00010112940 2544 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88743 135054.0 406.704 7.89311 9 0.00178528 226.18 1 temp/derm_000092419.mzML2544 1 VITAMIN K1 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1.0 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3.0 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112940 CCMSLIB00003136574 1649 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887428 202258.0 253.61 0.817565 14 0.000305176 373.274 1 temp/derm_000092412.mzML1649 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 373.274 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136574 CCMSLIB00005738623 2368 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887424 83991.5 373.066 0.437164 7 0.00012207 279.232 1 temp/bld_plt2_05_360_1.mzML2368 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010114511 2549 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887354 529352.0 396.976 4.9801 18 0.00317383 637.305 1 temp/derm_000092378.mzML2549 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00006366909 577 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887349 81971.9 90.7856 13.6291 5 0.00396729 291.086 1 temp/skin_04_30_OF.mzML577 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006120285 98 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887335 3190210.0 14.5907 0.977645 2 0.000152588 156.077 1 temp/skin_08_1440_UB.mzML98 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00005435515 1498 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887318 121397.0 231.843 0.992914 14 0.000427246 430.295 1 temp/bld_plt2_03_240_1.mzML1498 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00010135642 1663 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887276 442266.0 259.116 0.271074 12 0.00012207 450.322 1 temp/bld_plt1_09_360_1.mzML1663 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00010108593 171 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887237 71649.3 25.8607 2.38869 4 0.000396729 166.086 1 temp/derm_000092373.mzML171 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003136956 1825 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887164 156156.0 290.011 4.06714 3 0.00238037 585.271 1 temp/bld_plt1_01_120_1.mzML1825 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003135796 936 ccms_peak/raw_data/skin_blank_11.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887133 61750.6 137.908 0.112598 4 3.05176e-05 271.032 1 temp/skin_blank_11.mzML936 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000223091 885 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887131 60683.0 138.292 0.94356 4 0.000274658 291.087 1 temp/skin_08_240_FH.mzML885 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00006120285 99 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887122 4359090.0 14.6641 1.3687 2 0.000213623 156.077 1 temp/skin_01_60_FH.mzML99 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00003135796 921 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887071 73211.5 137.187 0.337793 4 9.15527e-05 271.032 1 temp/derm_000092378.mzML921 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010133733 854 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88705 84697.6 131.977 0.456659 6 0.000152588 334.14 1 temp/skin_09_720_UB.mzML854 1 Golotimod ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 334.14 333.132 1.0 N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O """InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1""" CATMPQFFVNKDEY-YPMHNXCESA-N 3.0 Positive MCE-DRUG 334.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 CATMPQFFVNKDEY-YPMHNXCESA-N CATMPQFFVNKDEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133733 CCMSLIB00003136870 2148 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887039 88394.7 343.07 1.61604 11 0.000457764 283.263 1 temp/bld_plt1_11_600_1.mzML2148 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003140041 135 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887024 43165.7 19.9938 2.81604 7 0.000915527 325.113 1 temp/skin_03_600_FH.mzML135 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00010102901 109 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.887003 985084.0 15.9241 0.0770315 4 1.52588e-05 198.085 1 temp/skin_05_0_OF.mzML109 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00010141355 2109 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886998 97560.7 326.73 0.392302 2 0.00012207 311.164 1 temp/skin_10_600_FH.mzML2109 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00006113953 270 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886989 47561.6 41.4143 2.0068 3 0.000305176 152.071 1 temp/skin_07_0_OF.mzML270 1 Paracetamol - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 152.071 0.0 1.0 CC(=O)Nc1ccc(cc1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 152.071 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H9NO2 RZVAJINKPMORJF-UHFFFAOYSA-N RZVAJINKPMORJF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006113953 CCMSLIB00013643816 1168 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.886984 734249.0 181.755 1.08544 8 0.000305176 281.153 1 temp/skin_01_1440_OF.mzML1168 1 CCMSLIB00013643816 1158 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.886982 1278990.0 179.966 2.38798 7 0.000671387 281.154 1 temp/skin_02_240_OF.mzML1158 1 CCMSLIB00005758428 864 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886967 51475.1 138.02 3.25004 4 0.000946045 291.086 1 temp/skin_08_90_FH.mzML864 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886935 224335.0 15.6487 1.67172 2 0.000610352 365.106 1 temp/skin_03_600_FH.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010148019 1930 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886931 190490.0 296.733 0.609763 7 0.000183105 300.29 1 temp/skin_04_60_FH.mzML1930 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88693 713750.0 21.2524 1.88459 2 0.000488281 259.092 1 temp/skin_07_480_OF.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003142438 392 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886921 152459.0 61.1488 0.252808 4 4.57764e-05 181.072 1 temp/bld_plt1_10_360_1.mzML392 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00000567955 2585 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886916 49128.6 397.96 1.51911 10 0.000427246 281.247 1 temp/skin_04_60_FH.mzML2585 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003134732 2359 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886859 85671.5 364.792 1.93092 5 0.000579834 300.29 1 temp/skin_02_720_OF.mzML2359 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 1.0 544310 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) 3.0 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 CCMSLIB00003136956 2699 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886859 126074.0 432.875 2.29428 4 0.00134277 585.27 1 temp/bld_plt1_07_1440_1.mzML2699 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013654763 1360 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.886848 190401.0 213.489 1.45768 4 0.000396729 272.165 1 temp/skin_01_600_FH.mzML1360 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013645006 2517 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.886806 395841.0 397.305 0.279836 16 0.000183105 654.331 1 temp/derm_000092373.mzML2517 1 CCMSLIB00010114511 2517 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886786 553069.0 395.219 4.59702 19 0.00292969 637.305 1 temp/derm_000092382.mzML2517 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00005435780 224 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886752 101180.0 34.5557 2.90571 7 0.000915527 315.08 1 temp/bld_plt1_09_360_1.mzML224 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010145118 1580 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88673 89849.5 242.792 0.208242 3 6.10352e-05 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML1580 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654763 1372 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.886724 356247.0 213.539 0.784903 5 0.000213623 272.165 1 temp/bld_plt2_05_120_1.mzML1372 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00006366909 910 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886701 68865.5 138.229 11.6371 5 0.00338745 291.087 1 temp/skin_11_240_UB.mzML910 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005736064 2105 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886679 141246.0 328.724 1.95315 11 0.000549316 281.248 1 temp/skin_08_120_FH.mzML2105 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013644959 958 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.886678 63891.0 147.166 2.60678 5 0.000823975 316.09 1 temp/bld_plt2_trep_09_120_T2.mzML958 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00013650515 938 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.886677 265250.0 146.969 30.8489 6 0.00842285 273.027 1 temp/skin_08_1440_UB.mzML938 1 CCMSLIB00010152594 2147 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886665 91843.9 339.228 3.49823 2 0.000976562 279.158 1 temp/bld_plt1_09_120_1.mzML2147 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006679518 499 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886664 40486.0 77.4732 1.48796 5 0.000305176 205.097 1 temp/bld_plt1_10_360_1.mzML499 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00013654421 1610 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.886661 206720.0 244.018 2.04765 7 0.000579834 283.169 1 temp/skin_09_360_FH.mzML1610 1 CCMSLIB00006678666 279 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886653 72273.9 43.1764 1.26476 6 0.000259399 205.097 1 temp/bld_plt1_01_600_1.mzML279 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006678666 365 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886645 41117.0 55.7589 1.33916 4 0.000274658 205.097 1 temp/derm_000092372.mzML365 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00005738623 2765 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886644 136383.0 436.425 0.0 7 0.0 279.232 1 temp/bld_plt2_01_30_1.mzML2765 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006675278 147 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886617 318256.0 21.5249 1.17787 2 0.000305176 259.092 1 temp/skin_05_30_FH.mzML147 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013655151 216 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.886614 87664.8 33.0882 2.72604 6 0.000640869 235.093 1 temp/bld_plt1_11_0_1.mzML216 1 CCMSLIB00003139133 1606 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886606 140353.0 254.401 0.644251 12 0.000274658 426.322 1 temp/bld_plt2_03_720_1.mzML1606 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003139522 136 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886553 107922.0 20.2656 1.07838 8 0.000213623 198.097 1 temp/skin_02_60_FH.mzML136 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 1.0 492615 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139522 CCMSLIB00005738623 2745 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886541 36141.9 438.237 0.218582 6 6.10352e-05 279.232 1 temp/bld_plt1_05_600_1.mzML2745 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006115153 624 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886534 67592.6 97.756 0.419362 6 0.00012207 291.086 1 temp/skin_10_240_OF.mzML624 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00005435780 110 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886508 654691.0 16.581 3.97113 12 0.00125122 315.08 1 temp/bld_plt1_11_0_1.mzML110 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010152594 2293 ccms_peak/raw_data/diphen_calcurve_100ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886502 90402.3 340.338 0.327959 2 9.15527e-05 279.159 1 temp/diphen_calcurve_100ngmL_1.mzML2293 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000221371 117 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886475 317101.0 17.3618 2.23627 4 0.000335693 150.113 1 temp/derm_000092447.mzML117 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005435779 1195 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886466 111479.0 183.838 4.58133 5 0.00134277 293.098 1 temp/bld_plt2_04_1440_1.mzML1195 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005738623 2347 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886457 88392.0 372.493 0.546456 8 0.000152588 279.232 1 temp/bld_plt1_03_480_1.mzML2347 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2897 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886452 61609.9 454.722 6.7547 2 0.00141907 210.087 1 temp/derm_000092442.mzML2897 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006366909 901 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886442 77263.4 142.37 11.8468 5 0.00344849 291.087 1 temp/skin_07_90_FH.mzML901 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010152594 2135 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886435 143660.0 339.841 5.79394 2 0.00161743 279.157 1 temp/bld_plt1_10_360_1.mzML2135 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006681219 208 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886428 241159.0 31.051 0.261401 5 4.57764e-05 175.119 1 temp/skin_04_0_UB.mzML208 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003138424 2060 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886426 109710.0 318.483 30.3881 3 0.00924683 304.3 1 temp/skin_02_240_OF.mzML2060 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013654763 1392 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.886421 267086.0 214.174 2.35471 4 0.000640869 272.164 1 temp/skin_08_720_OF.mzML1392 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00006679469 525 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886419 47433.8 81.5936 1.52532 2 0.000274658 180.066 1 temp/bld_plt2_03_60_1.mzML525 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00010114338 2242 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886397 73274.5 345.794 1.84081 9 0.000488281 265.253 1 temp/skin_05_0_OF.mzML2242 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010139352 1776 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88639 138287.0 285.101 1.17598 2 0.000488281 415.212 1 temp/bld_plt1_02_480_1.mzML1776 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010114511 2538 ccms_peak/raw_data/derm_000092429.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886377 642751.0 396.749 4.21393 20 0.00268555 637.305 1 temp/derm_000092429.mzML2538 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00006366826 899 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886376 60505.2 137.495 11.9516 5 0.003479 291.087 1 temp/skin_11_1440_FH.mzML899 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00013654421 1573 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.886373 260662.0 243.907 3.01759 4 0.000854492 283.169 1 temp/skin_07_90_UB.mzML1573 1 CCMSLIB00013643816 1154 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.886365 1152940.0 181.364 1.41108 7 0.000396729 281.153 1 temp/skin_01_720_FH.mzML1154 1 CCMSLIB00003134529 1092 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886353 72736.6 169.528 0.728845 4 0.000213623 293.098 1 temp/bld_plt2_trep_07_120_T2.mzML1092 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003138424 2011 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886347 67884.9 313.645 28.984 3 0.00881958 304.3 1 temp/skin_07_30_UB.mzML2011 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135871 1558 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886314 71266.8 238.126 1.19124 4 0.000228882 192.138 1 temp/skin_03_240_OF.mzML1558 1 Spectral Match to Diethyltoluamide from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 192.138 0.0 1.0 134623 3.0 Positive GNPS-NIST14-MATCHES 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135871 CCMSLIB00010145118 1345 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886293 66979.8 212.042 0.832966 4 0.000244141 293.098 1 temp/bld_plt2_07_240_1.mzML1345 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003139605 206 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886283 73965.1 31.1639 0.252808 7 4.57764e-05 181.072 1 temp/skin_05_1440_UB.mzML206 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00010125870 2627 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886281 62685.9 416.786 1.3702 6 0.000366211 267.268 1 temp/bld_plt2_01_480_1.mzML2627 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00006681690 105 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886223 272621.0 15.8656 0.346588 4 6.10352e-05 176.103 1 temp/derm_000092417.mzML105 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00005435812 735 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886215 29465.5 112.053 4.69292 2 0.000915527 195.088 1 temp/bld_plt2_10_240_1.mzML735 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00003135796 915 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886205 83437.1 139.817 0.112598 3 3.05176e-05 271.032 1 temp/bld_plt2_08_09_1.mzML915 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679228 796 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886204 77327.8 122.067 0.469289 2 9.15527e-05 195.088 1 temp/skin_09_90_OF_20200811221253.mzML796 1 CAFFEINE ESI Orbitrap isolated MoNA MoNA:MoNA038710 M+H 195.088 0.0 1.0 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""" 3.0 positive MONA 195.088 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679228 CCMSLIB00000567923 2136 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886171 119691.0 328.94 1.95315 10 0.000549316 281.248 1 temp/skin_07_360_OF.mzML2136 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010108593 169 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886126 62295.4 25.7072 2.29682 4 0.00038147 166.086 1 temp/derm_000092422.mzML169 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010150578 156 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88607 91490.8 22.9529 0.20985 3 4.57764e-05 218.139 1 temp/bld_plt1_08_240_1.mzML156 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00006120285 96 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886059 2336520.0 14.514 0.0977645 2 1.52588e-05 156.077 1 temp/skin_10_0_UB.mzML96 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00006366909 888 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886047 67110.1 138.712 13.2097 5 0.00384521 291.086 1 temp/skin_10_600_OF.mzML888 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010148019 1905 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.886009 106422.0 296.546 0.0 7 0.0 300.29 1 temp/skin_02_120_FH.mzML1905 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005884957 264 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885992 253595.0 41.6975 76.5915 7 0.0140228 183.1 1 temp/skin_01_240_FH.mzML264 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643816 1167 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.885978 872659.0 181.106 2.06234 7 0.000579834 281.153 1 temp/skin_02_1440_OF.mzML1167 1 CCMSLIB00010140771 2138 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885975 94105.9 324.184 0.307038 3 9.15527e-05 298.18 1 temp/skin_11_1440_UB.mzML2138 1 ibuprofen piconol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 298.18 297.173 1.0 CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 """InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3""" ACEWLPOYLGNNHV-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 298.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H23NO2 ACEWLPOYLGNNHV-UHFFFAOYSA-N ACEWLPOYLGNNHV Lipids and lipid-like molecules Prenol lipids Monoterpenoids Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140771 CCMSLIB00010124262 2578 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885973 89301.5 407.778 7.96057 9 0.00180054 226.18 1 temp/derm_000092372.mzML2578 1 VITAMIN K1 CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1.0 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3.0 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124262 CCMSLIB00010150325 2421 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885924 413807.0 374.216 0.467623 12 0.000152588 326.306 1 temp/skin_10_60_OF.mzML2421 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00004719177 147 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885885 289900.0 21.3514 44.7277 2 0.0112762 252.098 1 temp/skin_04_60_UB.mzML147 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00010152336 2449 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88586 1299520.0 380.982 0.254057 4 9.15527e-05 360.362 1 temp/derm_000092449.mzML2449 1 Cetalkonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 360.362 360.362 1.0 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 3.0 Positive MCE-DRUG 360.362 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QDYLMAYUEZBUFO-UHFFFAOYSA-N QDYLMAYUEZBUFO Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152336 CCMSLIB00003139779 102 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885855 666538.0 15.2875 0.924378 5 0.000183105 198.085 1 temp/skin_02_360_FH.mzML102 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00003135625 930 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885843 80066.3 142.939 0.733883 6 0.000213623 291.086 1 temp/skin_11_360_UB.mzML930 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00005883630 143 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885837 137972.0 21.4245 1.08323 5 0.000183105 169.036 1 temp/bld_plt1_09_600_1.mzML143 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005738623 2062 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885815 202569.0 318.779 0.437164 8 0.00012207 279.232 1 temp/skin_07_0_OF.mzML2062 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134529 1093 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885814 69955.6 167.583 0.832966 5 0.000244141 293.098 1 temp/bld_plt2_09_240_1.mzML1093 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00010145118 1275 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885814 46537.5 196.081 1.56181 2 0.000457764 293.098 1 temp/bld_plt2_trep_10_120_T1.mzML1275 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010108593 162 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885783 67005.2 24.7719 2.48057 4 0.000411987 166.086 1 temp/derm_000092456.mzML162 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005435515 1470 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885774 108723.0 232.63 1.34753 15 0.000579834 430.296 1 temp/bld_plt1_04_240_1.mzML1470 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00010114511 2495 ccms_peak/raw_data/derm_000092444.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885725 366700.0 397.873 5.17164 18 0.0032959 637.305 1 temp/derm_000092444.mzML2495 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00003136870 2599 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885715 352364.0 414.35 1.18509 10 0.000335693 283.263 1 temp/bld_plt1_trep_09_120_T3.mzML2599 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 2076 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885705 171682.0 317.74 0.218582 9 6.10352e-05 279.232 1 temp/skin_03_90_OF.mzML2076 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1156 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.8857 854321.0 180.508 1.30253 7 0.000366211 281.153 1 temp/skin_09_1440_FH.mzML1156 1 CCMSLIB00013643816 1184 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.885661 563329.0 182.04 1.51962 8 0.000427246 281.153 1 temp/skin_11_360_FH.mzML1184 1 CCMSLIB00010129864 2039 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885659 119574.0 313.491 2.29444 4 0.000946045 412.322 1 temp/skin_01_120_OF.mzML2039 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003136025 2003 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885658 66475.4 312.639 1.90546 3 0.000579834 304.3 1 temp/bld_plt2_11_240_1.mzML2003 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003139700 2448 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885613 94266.1 382.288 1.76536 4 0.000549316 311.165 1 temp/skin_10_720_FH.mzML2448 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 1.0 70356091 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 3.0 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 CCMSLIB00005435595 1541 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88561 399387.0 233.85 1.90618 11 0.00088501 464.283 1 temp/derm_000092454.mzML1541 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00010149160 2095 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885606 274806.0 323.892 1.21975 10 0.000732422 600.469 1 temp/skin_10_1440_OF.mzML2095 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006675278 140 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885596 297502.0 20.8887 0.942293 3 0.000244141 259.092 1 temp/skin_01_360_FH.mzML140 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003138556 2374 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885559 57718.1 365.158 2.13417 6 0.000640869 300.29 1 temp/skin_04_90_FH.mzML2374 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00010139352 1825 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885558 90468.3 284.58 1.76397 2 0.000732422 415.212 1 temp/bld_plt2_01_30_1.mzML1825 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135969 1180 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885543 179754.0 178.71 1.78359 6 0.000305176 171.102 1 temp/derm_000092448.mzML1180 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135969 CCMSLIB00003139536 1478 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885494 123805.0 233.013 0.719884 14 0.000335693 466.316 1 temp/bld_plt1_01_0_1.mzML1478 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00003136528 2414 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885494 56746.2 386.9 2.38041 10 0.000640869 269.227 1 temp/bld_plt1_trep_10_120_T1.mzML2414 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00010108593 162 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885457 91867.6 24.6707 3.0318 4 0.00050354 166.087 1 temp/bld_plt2_blk_03.mzML162 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003139675 134 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885452 67534.8 19.754 3.66085 5 0.00119019 325.113 1 temp/skin_07_60_UB.mzML134 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 1.0 57501 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139675 CCMSLIB00010145118 1372 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885448 62858.3 211.691 0.832966 2 0.000244141 293.098 1 temp/bld_plt2_08_1440_1.mzML1372 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010114511 2489 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885429 426245.0 397.121 5.55473 19 0.00354004 637.306 1 temp/derm_000092433.mzML2489 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00003136870 2217 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885414 46069.7 346.138 0.0 9 0.0 283.263 1 temp/skin_02_120_UB.mzML2217 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006366909 892 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885414 70803.8 139.628 12.0565 5 0.00350952 291.086 1 temp/skin_09_600_UB.mzML892 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013655151 222 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.885403 77421.9 33.4681 2.79094 6 0.000656128 235.093 1 temp/bld_plt1_trep_09_120_T1.mzML222 1 CCMSLIB00010113123 2482 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88537 111349.0 387.931 1.67682 5 0.000488281 291.195 1 temp/skin_07_240_OF.mzML2482 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00003135625 908 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885339 67163.6 138.01 0.943564 6 0.000274658 291.086 1 temp/skin_11_120_OF.mzML908 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013643816 1173 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.885269 1298190.0 180.407 2.9307 8 0.000823975 281.154 1 temp/skin_09_720_UB.mzML1173 1 CCMSLIB00013650515 928 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.885263 239848.0 145.255 30.8489 6 0.00842285 273.027 1 temp/skin_09_600_UB.mzML928 1 CCMSLIB00005877199 1250 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885251 89714.0 192.516 2.26206 2 0.000946045 418.223 1 temp/bld_plt1_trep_09_120_T2.mzML1250 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00003142438 388 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885237 110413.0 59.9249 0.674153 3 0.00012207 181.072 1 temp/bld_plt2_08_480_1.mzML388 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00003139085 133 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885207 35207.4 19.742 3.72838 6 0.00134277 360.15 1 temp/skin_09_60_FH.mzML133 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00003135932 1871 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885188 52878.3 286.207 4.0001 7 0.000732422 183.102 1 temp/skin_11_600_UB.mzML1871 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010139352 1809 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88517 92878.2 284.757 1.39648 2 0.000579834 415.212 1 temp/bld_plt2_02_1440_1.mzML1809 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010152594 2172 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885162 71658.5 339.604 1.0932 3 0.000305176 279.159 1 temp/bld_plt2_09_240_1.mzML2172 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005435780 220 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885144 113294.0 33.4134 2.80885 7 0.00088501 315.08 1 temp/bld_plt1_05_480_1.mzML220 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005883630 142 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885144 307009.0 21.1344 1.80539 5 0.000305176 169.036 1 temp/bld_plt2_04_1440_1.mzML142 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010148015 1904 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885142 95487.9 295.034 0.508136 8 0.000152588 300.29 1 temp/skin_10_1440_UB.mzML1904 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148015 CCMSLIB00003137464 2420 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885128 40805.6 386.184 0.680118 8 0.000183105 269.226 1 temp/bld_plt1_08_240_1.mzML2420 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00010148019 1899 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885124 139201.0 293.923 0.508136 8 0.000152588 300.29 1 temp/skin_07_720_FH.mzML1899 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005738623 2320 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885112 127106.0 372.962 1.42078 8 0.000396729 279.232 1 temp/bld_plt2_07_240_1.mzML2320 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000221713 406 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885088 21430.7 62.2957 6.0122 5 0.00105286 175.119 1 temp/skin_05_600_FH.mzML406 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00003135796 997 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885083 39846.9 155.068 0.562988 3 0.000152588 271.032 1 temp/bld_plt1_11_600_1.mzML997 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000221217 888 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885082 73914.1 137.664 2.30648 4 0.000671387 291.086 1 temp/skin_04_720_FH.mzML888 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00000222865 456 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88508 45721.6 70.6747 3.42229 3 0.000701904 205.097 1 temp/bld_plt1_10_60_1.mzML456 1 Massbank:PR100034 L-Tryptophane|L-Trp|L-alpha-Amino-3-indolepropionic Acid|3-beta-Indolylalanine|(S)-2-Amino-3-(3-indolyl)propionic acid|L-Tryptophan ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1.0 73-22-3 OC(=O)[C@H](N)Cc(c1)c(c2)c(ccc2)n1 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-/m0/s1 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222865 CCMSLIB00006679518 289 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885059 62974.5 43.8967 1.48796 5 0.000305176 205.097 1 temp/skin_09_480_UB.mzML289 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00000567955 1921 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88505 25365.1 294.0 1.95315 8 0.000549316 281.248 1 temp/skin_03_240_OF.mzML1921 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003137444 2404 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.885023 25793.4 371.319 0.520537 7 0.000106812 205.195 1 temp/skin_04_360_FH.mzML2404 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 1.0 515695 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 3.0 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 CCMSLIB00013654763 1373 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.885006 150027.0 213.708 0.784903 5 0.000213623 272.165 1 temp/bld_plt2_trep_09_120_T2.mzML1373 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013650515 947 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.884988 204755.0 147.793 31.4078 6 0.00857544 273.027 1 temp/skin_02_90_UB.mzML947 1 CCMSLIB00005883438 501 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884963 46059.7 78.7569 2.03376 2 0.000366211 180.066 1 temp/bld_plt1_02_480_1.mzML501 1 HIPPURATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 180.066 0.0 1.0 495-69-2 OC(=O)CNC(=O)C1=CC=CC=C1 InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) 1.0 Positive GNPS-LIBRARY 180.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883438 CCMSLIB00003136956 1857 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884954 170487.0 289.846 4.58857 2 0.00268555 585.272 1 temp/bld_plt2_01_30_1.mzML1857 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003136765 2201 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884949 135246.0 343.535 0.646415 12 0.000183105 283.263 1 temp/skin_08_1440_UB.mzML2201 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010114511 2516 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884933 461238.0 394.225 5.17164 17 0.0032959 637.305 1 temp/derm_000092442.mzML2516 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00005435780 112 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884929 127382.0 17.1114 3.48685 8 0.00109863 315.08 1 temp/bld_plt2_blk_02.mzML112 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00000221217 885 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88492 50303.1 137.943 1.88712 4 0.000549316 291.086 1 temp/skin_10_240_UB.mzML885 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003136025 2014 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884896 54058.8 314.679 3.51006 3 0.00106812 304.3 1 temp/skin_09_1440_UB.mzML2014 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005738623 2068 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884851 197294.0 320.667 0.218582 9 6.10352e-05 279.232 1 temp/skin_02_480_UB.mzML2068 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010102901 106 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884842 899711.0 15.3789 0.385158 4 7.62939e-05 198.085 1 temp/skin_07_60_OF.mzML106 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00006681690 117 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884811 66154.3 17.6093 0.519882 4 9.15527e-05 176.103 1 temp/derm_000092422.mzML117 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00000223091 905 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884808 74290.2 137.592 2.621 4 0.000762939 291.086 1 temp/skin_11_720_UB.mzML905 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003136574 1629 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884778 629149.0 253.382 0.490539 15 0.000183105 373.274 1 temp/bld_plt2_07_720_1.mzML1629 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 373.274 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136574 CCMSLIB00005435812 796 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884767 69694.3 121.537 4.30184 2 0.000839233 195.088 1 temp/skin_07_360_UB.mzML796 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00005738623 2344 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884747 74909.6 371.972 0.98362 7 0.000274658 279.232 1 temp/bld_plt1_11_90_1.mzML2344 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655151 222 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.884737 64510.0 33.9121 2.20679 6 0.000518799 235.093 1 temp/bld_plt2_04_360_1.mzML222 1 CCMSLIB00010110548 480 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884733 44832.9 73.6105 2.15754 5 0.000442505 205.097 1 temp/bld_plt2_09_480_1.mzML480 1 D-Tryptophan CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1.0 NC(Cc1c[nH]c2ccccc12)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""" 3.0 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00010110548 CCMSLIB00006356283 1695 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884727 62767.0 262.485 83.5165 2 0.0147858 177.055 1 temp/bld_plt2_trep_10_120_T2.mzML1695 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003136528 2425 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884724 105644.0 388.429 2.15371 10 0.000579834 269.227 1 temp/bld_plt1_11_600_1.mzML2425 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00005435780 192 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884718 135043.0 28.6663 2.61514 8 0.000823975 315.08 1 temp/bld_plt1_11_120_1.mzML192 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013650515 958 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.884675 181177.0 145.435 30.8489 6 0.00842285 273.027 1 temp/skin_11_120_FH.mzML958 1 CCMSLIB00000221217 896 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884648 60956.9 137.297 2.30648 4 0.000671387 291.086 1 temp/skin_04_360_OF.mzML896 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003142438 386 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884624 148678.0 59.3671 0.168538 3 3.05176e-05 181.072 1 temp/bld_plt1_09_120_1.mzML386 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00003135625 873 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884598 73222.3 137.884 1.36293 6 0.000396729 291.086 1 temp/skin_01_0_OF.mzML873 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00006366909 910 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884522 47956.6 138.712 11.5323 5 0.00335693 291.087 1 temp/skin_09_30_FH.mzML910 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013650515 965 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.884505 235828.0 147.664 30.9607 6 0.00845337 273.027 1 temp/skin_04_480_FH.mzML965 1 CCMSLIB00003135932 1860 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884474 71601.0 283.723 4.50011 7 0.000823975 183.102 1 temp/skin_03_60_UB.mzML1860 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010125664 2265 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884455 61090.7 344.958 1.49566 9 0.000396729 265.253 1 temp/skin_11_1440_OF.mzML2265 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013643816 1135 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.884435 728812.0 180.108 3.25633 8 0.000915527 281.154 1 temp/skin_08_30_UB.mzML1135 1 CCMSLIB00003139945 1602 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884431 251885.0 253.785 1.8804 14 0.000701904 373.274 1 temp/bld_plt1_08_30_1.mzML1602 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00003136765 2202 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884425 126148.0 342.621 1.18509 11 0.000335693 283.263 1 temp/skin_07_600_FH.mzML2202 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010139352 1808 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884424 117736.0 284.57 1.46998 3 0.000610352 415.212 1 temp/bld_plt1_01_60_1.mzML1808 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013654763 1376 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.88441 153759.0 213.807 1.12129 4 0.000305176 272.165 1 temp/bld_plt2_03_60_1.mzML1376 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00005435589 1700 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884395 110734.0 265.186 1.43982 10 0.000671387 466.298 1 temp/derm_000092451.mzML1700 1 taurolithocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 466.299 483.302 1.0 516-90-5 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C 1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17?,18-,19-,20+,21-,22+,23+,25?,26?/m1/s1 1.0 Positive BILELIB19 466.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO5S QBYUNVOYXHFVKC-GBURMNQMSA-N QBYUNVOYXHFVKC Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435589 CCMSLIB00003137464 2432 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88438 70637.3 387.352 2.04035 9 0.000549316 269.227 1 temp/bld_plt1_10_360_1.mzML2432 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00013643816 1152 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.884346 990601.0 180.591 2.60507 8 0.000732422 281.154 1 temp/skin_07_480_FH.mzML1152 1 CCMSLIB00010145118 1413 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88434 77880.5 210.992 1.14533 4 0.000335693 293.098 1 temp/bld_plt1_blk_02.mzML1413 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006679780 225 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884334 77395.4 33.1761 0.758423 4 0.000137329 181.072 1 temp/skin_05_0_UB.mzML225 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00003136870 2233 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884315 45900.0 345.758 0.323208 9 9.15527e-05 283.263 1 temp/skin_02_480_OF.mzML2233 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013650515 919 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.884302 193881.0 146.608 30.8489 6 0.00842285 273.027 1 temp/skin_01_1440_FH.mzML919 1 CCMSLIB00005738623 2730 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8843 95511.0 437.632 0.437164 7 0.00012207 279.232 1 temp/bld_plt2_03_720_1.mzML2730 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1161 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.884283 1407500.0 180.805 2.38798 8 0.000671387 281.154 1 temp/skin_01_480_FH.mzML1161 1 CCMSLIB00005463897 1709 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884259 109342.0 269.578 0.170833 14 6.10352e-05 357.279 1 temp/bld_plt1_03_360_1.mzML1709 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00003136956 1832 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884249 147695.0 289.216 4.06714 2 0.00238037 585.271 1 temp/bld_plt1_03_90_1.mzML1832 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005435779 1190 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884249 66387.9 184.801 4.58133 6 0.00134277 293.098 1 temp/bld_plt2_trep_07_120_T2.mzML1190 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00005435595 1506 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884214 890969.0 234.064 2.36629 11 0.00109863 464.283 1 temp/derm_000092432.mzML1506 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00005777213 1685 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884213 658338.0 260.713 0.860302 4 0.000167847 195.102 1 temp/skin_07_60_UB.mzML1685 1 Massbank:AU236806 Butylparaben|butyl 4-hydroxybenzoate ESI qTof Isolated Massbank Massbank M+H 195.102 0.0 1.0 94-26-8 CCCCOC(=O)C1=CC=C(O)C=C1 1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 3.0 Positive MASSBANK 195.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H14O3 QFOHBWFCKVYLES-UHFFFAOYSA-N QFOHBWFCKVYLES Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777213 CCMSLIB00003135498 1461 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884196 67560.6 228.26 0.624724 5 0.000183105 293.098 1 temp/bld_plt2_04_360_1.mzML1461 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00003136870 2174 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884194 61666.1 342.933 1.29283 9 0.000366211 283.263 1 temp/bld_plt1_02_90_1.mzML2174 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2765 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884187 55157.6 440.94 6.46417 3 0.00135803 210.087 1 temp/derm_000092433.mzML2765 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005464198 217 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884157 57665.6 32.0285 0.168538 5 3.05176e-05 181.072 1 temp/skin_05_0_OF.mzML217 1 THEOBROMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 181.072 180.065 1.0 83-67-0 CN1C=NC2=C1C(=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)""" 1.0 Positive GNPS-MSMLS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464198 CCMSLIB00013655151 226 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.884139 78286.8 34.9279 2.92075 6 0.000686646 235.093 1 temp/bld_plt1_07_240_1.mzML226 1 CCMSLIB00010114338 2593 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884136 211335.0 414.024 0.345152 9 9.15527e-05 265.253 1 temp/bld_plt2_10_720_1.mzML2593 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010152451 2071 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884098 100621.0 317.422 0.601727 5 0.000183105 304.3 1 temp/skin_04_0_UB.mzML2071 1 Benzododecinium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 304.3 304.3 1.0 CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 """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""" CYDRXTMLKJDRQH-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 304.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze CYDRXTMLKJDRQH-UHFFFAOYSA-N CYDRXTMLKJDRQH Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152451 CCMSLIB00010152594 2147 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884072 103936.0 339.956 4.59143 2 0.00128174 279.158 1 temp/bld_plt2_07_480_1.mzML2147 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005738623 2745 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88406 132949.0 436.11 0.327873 7 9.15527e-05 279.232 1 temp/bld_plt2_03_120_1.mzML2745 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010149160 2276 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.884019 410833.0 348.889 0.50823 10 0.000305176 600.468 1 temp/skin_04_360_OF.mzML2276 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006120285 99 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883972 3539690.0 14.7633 0.195529 2 3.05176e-05 156.077 1 temp/skin_01_720_OF.mzML99 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00006366909 684 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883967 78235.0 105.26 13.3146 5 0.00387573 291.086 1 temp/skin_11_600_FH.mzML684 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003138424 1999 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883933 88781.5 312.622 29.3852 3 0.00894165 304.3 1 temp/skin_08_1440_OF.mzML1999 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013650515 922 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.883929 148920.0 144.534 30.6254 6 0.00836182 273.027 1 temp/skin_02_360_OF.mzML922 1 CCMSLIB00013643966 2493 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.883916 250464.0 397.188 1.21262 14 0.000793457 654.331 1 temp/derm_000092451.mzML2493 1 CCMSLIB00000567923 2160 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883913 255034.0 332.885 2.49569 11 0.000701904 281.248 1 temp/skin_08_720_UB.mzML2160 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010148019 1930 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883909 113840.0 294.14 0.406509 7 0.00012207 300.29 1 temp/skin_03_120_FH.mzML1930 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010111615 176 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883893 99033.5 26.4362 0.592175 6 0.00012207 206.139 1 temp/skin_04_60_OF.mzML176 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00000207571 1524 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883851 56404.7 237.268 2.14423 2 0.000411987 192.138 1 temp/bld_plt2_01_1440_1.mzML1524 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00010152594 2157 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883826 95539.6 340.182 4.81007 2 0.00134277 279.158 1 temp/bld_plt2_03_60_1.mzML2157 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654763 1395 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.883823 282858.0 213.75 1.79406 5 0.000488281 272.165 1 temp/skin_03_360_FH.mzML1395 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00006120283 246 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883807 43570.4 37.634 0.391058 2 6.10352e-05 156.077 1 temp/bld_plt2_08_480_1.mzML246 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120283 CCMSLIB00010145118 886 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883793 116339.0 135.759 1.87417 4 0.000549316 293.098 1 temp/bld_plt2_09_0_1.mzML886 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010152594 2188 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88378 57476.0 339.306 0.327959 2 9.15527e-05 279.159 1 temp/derm_000092423.mzML2188 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000221371 100 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883763 2228410.0 14.8737 2.84616 4 0.000427246 150.113 1 temp/skin_05_360_FH.mzML100 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010139352 1810 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883741 141109.0 284.501 1.69048 2 0.000701904 415.212 1 temp/bld_plt1_trep_09_120_T3.mzML1810 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013654763 1367 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.88374 217377.0 213.488 0.784903 4 0.000213623 272.165 1 temp/bld_plt2_trep_07_120_T2.mzML1367 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00005758428 494 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883732 51125.2 75.2822 2.621 4 0.000762939 291.086 1 temp/skin_03_360_OF.mzML494 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00010108593 173 ccms_peak/raw_data/derm_000092381.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883729 63512.3 26.4849 2.57244 4 0.000427246 166.086 1 temp/derm_000092381.mzML173 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010102901 108 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883727 1129060.0 15.6903 0.0770315 4 1.52588e-05 198.085 1 temp/skin_07_480_OF.mzML108 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00010114511 2530 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883712 508087.0 396.052 4.69279 19 0.00299072 637.305 1 temp/derm_000092422.mzML2530 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00003138424 2010 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883681 54009.2 312.737 30.3881 3 0.00924683 304.3 1 temp/skin_05_480_OF.mzML2010 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005464407 380 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883667 41582.7 57.2277 2.67832 7 0.000549316 205.098 1 temp/bld_plt2_blk_03.mzML380 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 205.097 204.09 1.0 153-94-6 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464407 CCMSLIB00003136870 2146 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883643 71116.9 342.883 1.83151 11 0.000518799 283.264 1 temp/bld_plt1_01_120_1.mzML2146 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 2552 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88363 58065.9 406.622 0.765038 8 0.000213623 279.232 1 temp/bld_plt2_08_0_1.mzML2552 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136956 1824 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883615 204656.0 289.325 4.06714 2 0.00238037 585.271 1 temp/bld_plt2_10_30_1.mzML1824 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010102901 104 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88361 947179.0 15.2547 0.0770315 4 1.52588e-05 198.085 1 temp/skin_07_240_UB.mzML104 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00006675278 134 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883592 249447.0 19.7426 2.59131 2 0.000671387 259.093 1 temp/skin_05_720_FH.mzML134 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013655151 313 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.883591 69092.8 48.4641 1.88226 6 0.000442505 235.092 1 temp/bld_plt1_02_600_1.mzML313 1 CCMSLIB00010135642 1651 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883572 560796.0 257.518 0.406611 12 0.000183105 450.321 1 temp/derm_000092420.mzML1651 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00005435596 1488 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883562 157807.0 233.142 0.701169 3 0.000366211 522.286 1 temp/derm_000092451.mzML1488 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+Na 522.286 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 522.286 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:CCMSLIB00005435596 CCMSLIB00013643966 2499 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.883552 318512.0 396.749 0.839507 14 0.000549316 654.331 1 temp/derm_000092386.mzML2499 1 CCMSLIB00013643816 1183 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.88355 1145330.0 179.983 1.84526 8 0.000518799 281.153 1 temp/skin_05_240_OF.mzML1183 1 CCMSLIB00003135259 3536 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883543 35096.9 549.978 6.7547 2 0.00141907 210.087 1 temp/skin_10_0_FH.mzML3536 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005877199 1236 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883501 132622.0 191.284 2.91879 3 0.0012207 418.223 1 temp/bld_plt1_trep_07_120_T2.mzML1236 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00010152594 2245 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883456 86646.6 340.869 1.31184 2 0.000366211 279.159 1 temp/bld_plt1_trep_07_120_T1.mzML2245 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006679654 108 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883446 1238260.0 16.491 2.72962 4 0.000442505 162.112 1 temp/skin_01_360_OF.mzML108 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00003134529 982 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88343 89139.6 150.876 1.35357 4 0.000396729 293.098 1 temp/bld_plt2_09_0_1.mzML982 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00010102901 110 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883395 829480.0 16.2557 0.308126 4 6.10352e-05 198.085 1 temp/skin_04_90_UB.mzML110 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00010152594 2309 ccms_peak/raw_data/diphen_calcurve_500ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883389 51598.5 340.996 0.10932 2 3.05176e-05 279.159 1 temp/diphen_calcurve_500ngmL_1.mzML2309 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010151338 2477 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883381 998952.0 381.805 0.0766326 7 3.05176e-05 398.233 1 temp/skin_11_360_FH.mzML2477 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00006121237 3101 ccms_peak/raw_data/diphen_1ulmL_test_LC_newmethod.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883338 50814.6 474.863 1.31043 2 0.000335693 256.17 1 temp/diphen_1ulmL_test_LC_newmethod.mzML3101 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121237 CCMSLIB00010107223 1198 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883325 105270.0 181.11 1.61373 6 0.000305176 189.112 1 temp/skin_09_360_FH.mzML1198 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003138424 2112 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883311 33540.3 330.033 28.984 3 0.00881958 304.3 1 temp/derm_000092447.mzML2112 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010152594 2133 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8833 106048.0 339.048 5.0287 2 0.00140381 279.158 1 temp/bld_plt1_08_30_1.mzML2133 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010152594 2278 ccms_peak/raw_data/diphen_calcurve_5ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883272 92394.2 341.076 0.10932 2 3.05176e-05 279.159 1 temp/diphen_calcurve_5ngmL_1.mzML2278 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000578590 1015 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883271 171657.0 160.237 0.668246 6 0.000167847 251.175 1 temp/skin_02_480_FH.mzML1015 1 MassbankEU:ET080103 LID_251.1754_11.0|Lidocaine N-Oxide|2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethanamine oxide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 251.175 0.0 1.0 2903-45-9 CC[N+]([O-])(CC)CC(=O)NC1=C(C)C=CC=C1C 1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) 3.0 Positive MASSBANKEU 251.175 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze YDVXPJXUHRROBA-UHFFFAOYSA-N YDVXPJXUHRROBA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578590 CCMSLIB00013655219 193 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.883267 239111.0 28.2671 33.8948 2 0.0109863 324.119 1 temp/skin_07_120_UB.mzML193 1 CCMSLIB00000221217 906 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883218 54264.8 139.661 2.20164 4 0.000640869 291.086 1 temp/skin_08_720_OF.mzML906 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010145118 1103 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883188 66351.9 169.831 0.728845 5 0.000213623 293.098 1 temp/bld_plt2_trep_09_120_T1.mzML1103 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435780 226 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883187 101547.0 34.8466 2.71199 8 0.000854492 315.08 1 temp/bld_plt1_10_360_1.mzML226 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010150325 2417 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883158 2795350.0 373.316 0.0935246 13 3.05176e-05 326.305 1 temp/skin_10_0_OF.mzML2417 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00006356283 1759 ccms_peak/raw_data/skin_blank_22.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883152 57288.2 261.24 83.5165 2 0.0147858 177.055 1 temp/skin_blank_22.mzML1759 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003137324 209 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883147 43612.6 31.4146 1.88249 5 0.000305176 162.113 1 temp/bld_plt2_11_360_1.mzML209 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00004694538 441 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883142 58938.3 67.8001 63.9078 5 0.0131073 205.084 1 temp/skin_08_600_UB.mzML441 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00010125664 2586 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883118 57066.9 412.49 0.805356 10 0.000213623 265.253 1 temp/bld_plt2_trep_07_120_T2.mzML2586 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013655219 166 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.883107 192038.0 24.4392 34.0831 2 0.0110474 324.119 1 temp/skin_05_30_FH.mzML166 1 CCMSLIB00003135796 916 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883092 65105.8 139.304 0.562988 3 0.000152588 271.032 1 temp/bld_plt2_02_360_1.mzML916 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010145118 1778 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883082 88401.2 277.496 0.208242 4 6.10352e-05 293.098 1 temp/bld_plt1_09_360_1.mzML1778 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135796 998 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883071 36236.6 152.389 0.675586 3 0.000183105 271.032 1 temp/derm_000092376.mzML998 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010140030 157 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883067 113308.0 23.2386 0.227655 3 6.10352e-05 268.104 1 temp/skin_10_480_OF.mzML157 1 Vidarabine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 268.104 267.097 0.0 Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1 """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""" OIRDTQYFTABQOQ-UHTZMRCNSA-N 3.0 Positive MCE-DRUG 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-UHTZMRCNSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140030 CCMSLIB00013654623 1025 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.883066 39071.4 159.041 3.36787 7 0.00100708 299.027 1 temp/bld_plt2_08_480_1.mzML1025 1 CCMSLIB00013650515 953 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.883059 232433.0 145.319 29.9548 6 0.00817871 273.027 1 temp/skin_03_720_OF.mzML953 1 CCMSLIB00010114511 2509 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.883051 822982.0 397.3 4.69279 18 0.00299072 637.305 1 temp/derm_000092385.mzML2509 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00005736064 2160 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88305 39431.8 327.451 3.68928 9 0.0010376 281.248 1 temp/skin_11_480_UB.mzML2160 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00006366743 453 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882959 33036.0 70.2599 12.5807 4 0.00366211 291.086 1 temp/skin_10_120_FH.mzML453 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013655151 235 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.882958 47288.0 35.4417 2.2717 6 0.000534058 235.093 1 temp/bld_plt2_02_1440_1.mzML235 1 CCMSLIB00006675278 144 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882936 439735.0 21.1187 1.53123 2 0.000396729 259.092 1 temp/skin_03_360_FH.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010133244 144 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882926 54147.5 21.3685 0.0648982 7 1.52588e-05 235.119 1 temp/skin_07_1440_FH.mzML144 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010148019 1933 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882895 126179.0 294.739 0.71139 8 0.000213623 300.29 1 temp/skin_03_90_FH.mzML1933 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003135915 130 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882842 50686.4 19.3786 2.03365 6 0.000732422 360.15 1 temp/skin_02_600_FH.mzML130 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+NH4 360.151 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.151 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:CCMSLIB00003135915 CCMSLIB00010108593 164 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882819 71306.8 24.8681 2.48057 4 0.000411987 166.086 1 temp/derm_000092374.mzML164 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010152594 2266 ccms_peak/raw_data/diphen_calcurve_10ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882772 84008.5 340.774 0.10932 2 3.05176e-05 279.159 1 temp/diphen_calcurve_10ngmL_1.mzML2266 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010152594 2156 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882728 58720.8 337.958 0.327959 2 9.15527e-05 279.159 1 temp/derm_000092373.mzML2156 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005435514 1494 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882727 208427.0 232.832 0.476512 14 0.000213623 448.306 1 temp/bld_plt2_11_360_1.mzML1494 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00006680071 1320 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882706 162542.0 205.968 0.504121 14 0.000183105 363.217 1 temp/bld_plt2_07_0_1.mzML1320 1 CORTISOL ESI Orbitrap isolated MoNA MoNA:MoNA037253 M+H 363.217 0.0 1.0 C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@](C(=O)CO)([C@@]4(C)C[C@@H]([C@@H]31)O)O """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680071 CCMSLIB00003137290 2505 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882686 24302.8 392.211 1.14183 6 0.000305176 267.268 1 temp/diphen_calcurve_25ngmL_2_1.mzML2505 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 1.0 506434 3.0 Positive GNPS-NIST14-MATCHES 267.268 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137290 CCMSLIB00013643816 1163 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.882643 1125010.0 181.015 2.82216 7 0.000793457 281.154 1 temp/skin_02_90_OF.mzML1163 1 CCMSLIB00003135969 1174 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882624 148833.0 178.891 1.78359 6 0.000305176 171.102 1 temp/derm_000092412.mzML1174 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135969 CCMSLIB00010145118 1630 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882568 57286.7 256.876 0.312362 4 9.15527e-05 293.098 1 temp/bld_plt1_05_480_1.mzML1630 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010139346 1812 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882564 176383.0 285.052 1.24948 5 0.000518799 415.212 1 temp/bld_plt1_07_30_1.mzML1812 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139346 CCMSLIB00013655151 118 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.882558 188393.0 17.4387 2.66113 8 0.00062561 235.093 1 temp/bld_plt1_10_600_1.mzML118 1 CCMSLIB00005435780 209 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882532 93319.5 31.8448 2.71199 7 0.000854492 315.08 1 temp/bld_plt1_07_600_1.mzML209 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135259 2468 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882526 23476.2 394.138 7.55364 2 0.00158691 210.088 1 temp/bld_plt1_08_600_1.mzML2468 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138424 2019 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882436 56246.0 313.638 30.1875 3 0.00918579 304.3 1 temp/skin_01_480_FH.mzML2019 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135932 1726 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88242 46591.7 269.12 4.2501 7 0.000778198 183.102 1 temp/skin_10_90_UB.mzML1726 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000221371 122 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882396 190465.0 18.2808 3.04946 4 0.000457764 150.113 1 temp/skin_01_1440_FH.mzML122 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010111615 188 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882393 46303.9 28.1458 2.22066 6 0.000457764 206.139 1 temp/skin_02_480_OF.mzML188 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00013650515 937 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.882389 124479.0 144.016 30.6254 5 0.00836182 273.027 1 temp/skin_10_360_FH.mzML937 1 CCMSLIB00010125870 2712 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88238 37350.2 413.84 2.51204 6 0.000671387 267.269 1 temp/bld_plt2_blk_03.mzML2712 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00013654421 1589 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.88237 126468.0 245.073 2.80205 6 0.000793457 283.169 1 temp/skin_09_1440_OF.mzML1589 1 CCMSLIB00010139352 1845 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88231 843602.0 283.933 1.24948 3 0.000518799 415.211 1 temp/skin_05_600_FH.mzML1845 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005738623 2340 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882267 78415.4 373.137 0.874329 7 0.000244141 279.232 1 temp/bld_plt2_08_480_1.mzML2340 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88224 346771.0 21.2515 1.88459 2 0.000488281 259.092 1 temp/skin_01_120_FH.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005738623 2336 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88224 49917.2 372.631 0.765038 7 0.000213623 279.232 1 temp/bld_plt1_08_600_1.mzML2336 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2750 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882215 97098.0 433.627 6.60944 2 0.00138855 210.087 1 temp/derm_000092407.mzML2750 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 3158 ccms_peak/raw_data/diphen_calcurve_25ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88219 23494.8 469.251 6.68207 2 0.00140381 210.087 1 temp/diphen_calcurve_25ngmL_2.mzML3158 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003137598 1621 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882179 55933.5 254.808 1.03082 13 0.000366211 355.263 1 temp/bld_plt1_09_1440_1.mzML1621 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 1.0 81254 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 3.0 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 CCMSLIB00005738623 2220 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882174 62797.0 350.868 0.765038 8 0.000213623 279.232 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML2220 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2831 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882167 71212.6 449.128 6.82733 2 0.00143433 210.087 1 temp/derm_000092386.mzML2831 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654623 1046 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.882164 43082.4 159.604 3.26581 7 0.000976562 299.027 1 temp/bld_plt2_04_90_1.mzML1046 1 CCMSLIB00003139540 195 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88212 24423.4 30.2328 0.421346 6 7.62939e-05 181.072 1 temp/bld_plt1_04_60_1.mzML195 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139540 CCMSLIB00010145118 1269 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882116 54606.7 196.401 1.35357 4 0.000396729 293.098 1 temp/bld_plt2_10_90_1.mzML1269 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010145054 215 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882085 41449.9 33.2106 0.0897088 5 1.52588e-05 170.092 1 temp/bld_plt1_01_600_1.mzML215 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00005463880 1877 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882076 94695.7 292.49 0.854167 14 0.000305176 357.279 1 temp/bld_plt2_03_240_1.mzML1877 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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) 1.0 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00003136870 2687 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.882059 65999.8 413.966 0.646415 10 0.000183105 283.263 1 temp/skin_03_30_UB.mzML2687 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010152594 2289 ccms_peak/raw_data/skin_blank_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881997 58412.6 340.003 0.327959 2 9.15527e-05 279.159 1 temp/skin_blank_01.mzML2289 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006681690 222 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881995 74072.1 33.4196 86.387 5 0.015213 176.118 1 temp/skin_02_60_UB.mzML222 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00003136025 2048 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881994 70289.4 318.084 3.00862 3 0.000915527 304.3 1 temp/skin_02_360_OF.mzML2048 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013654763 1375 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.881986 461418.0 213.539 2.35471 5 0.000640869 272.164 1 temp/skin_02_600_FH.mzML1375 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00006675278 147 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881986 230234.0 21.2193 1.53123 2 0.000396729 259.092 1 temp/skin_10_30_FH.mzML147 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010129864 2029 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881983 173203.0 316.901 0.592113 5 0.000244141 412.321 1 temp/skin_02_90_FH.mzML2029 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00010133244 144 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881974 59015.4 21.4524 0.454287 6 0.000106812 235.119 1 temp/skin_08_480_UB.mzML144 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003134529 1178 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881953 89163.8 181.498 0.520604 5 0.000152588 293.098 1 temp/bld_plt2_10_240_1.mzML1178 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003136765 2162 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88192 81476.1 343.579 2.04698 11 0.000579834 283.264 1 temp/bld_plt2_05_120_1.mzML2162 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013643816 1169 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.881917 1122750.0 180.602 2.49652 7 0.000701904 281.154 1 temp/skin_02_720_FH.mzML1169 1 CCMSLIB00005884718 198 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881916 46917.4 30.0403 0.505615 6 9.15527e-05 181.072 1 temp/bld_plt1_09_60_1.mzML198 1 THEOBROMINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 181.072 0.0 1.0 83-67-0 CN1C=NC2=C1C(=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) 1.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884718 CCMSLIB00004719177 153 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881908 131931.0 22.5122 0.907869 2 0.000228882 252.109 1 temp/skin_09_120_UB.mzML153 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00000222459 453 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881859 45712.1 69.4096 3.49668 6 0.000717163 205.097 1 temp/skin_07_120_UB.mzML453 1 Massbank:PB006082 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000222459 CCMSLIB00010111615 190 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881853 57207.3 28.4918 1.25837 6 0.000259399 206.139 1 temp/skin_01_720_UB.mzML190 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00010114338 2218 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881852 44308.2 345.106 0.575254 8 0.000152588 265.253 1 temp/skin_07_600_OF.mzML2218 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010149160 2260 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881849 225479.0 347.677 0.101646 8 6.10352e-05 600.468 1 temp/skin_05_1440_UB.mzML2260 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006675278 144 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881813 506305.0 21.4641 1.06008 2 0.000274658 259.092 1 temp/skin_02_60_OF.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00000220769 381 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881759 38062.7 57.8277 3.42229 3 0.000701904 205.097 1 temp/derm_000092432.mzML381 1 ReSpect:PT100553 L-Tryptophane|L-Trp|L-alpha-Amino-3-indolepropionic Acid|3-beta-Indolylalanine|(S)-2-Amino-3-(3-indolyl)propionic acid|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 205.098 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 1/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-/m0/s1/f/h14H 3.0 Positive RESPECT 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000220769 CCMSLIB00000221217 879 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881689 53774.3 137.984 2.93552 4 0.000854492 291.086 1 temp/skin_10_720_FH.mzML879 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005738623 2333 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881661 178996.0 372.713 0.327873 9 9.15527e-05 279.232 1 temp/bld_plt1_11_120_1.mzML2333 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1723 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881617 50725.7 267.737 4.0001 7 0.000732422 183.102 1 temp/skin_08_120_FH.mzML1723 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435779 1184 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881611 90895.9 181.362 4.26896 5 0.00125122 293.098 1 temp/bld_plt2_08_1440_1.mzML1184 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010148019 1907 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881597 111776.0 294.242 0.101627 7 3.05176e-05 300.29 1 temp/skin_05_30_FH.mzML1907 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00006366412 592 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88156 23704.7 92.1906 12.7904 3 0.00372314 291.086 1 temp/skin_10_90_FH.mzML592 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00000221371 106 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881556 481992.0 15.8411 2.84616 4 0.000427246 150.113 1 temp/derm_000092420.mzML106 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010152594 2126 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881531 117714.0 339.375 4.48211 2 0.00125122 279.158 1 temp/bld_plt1_11_600_1.mzML2126 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003138424 2029 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881497 88625.9 315.649 29.4855 3 0.00897217 304.3 1 temp/skin_09_600_UB.mzML2029 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013643816 1189 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.881493 967784.0 181.486 2.17089 8 0.000610352 281.153 1 temp/skin_05_600_UB.mzML1189 1 CCMSLIB00006366412 479 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881492 30121.7 72.8716 12.7904 3 0.00372314 291.086 1 temp/skin_11_600_OF.mzML479 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00010151338 2482 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881487 506095.0 381.242 1.22612 7 0.000488281 398.233 1 temp/skin_11_120_FH.mzML2482 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00005738623 2331 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881485 117664.0 372.882 0.437164 7 0.00012207 279.232 1 temp/bld_plt1_07_1440_1.mzML2331 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010114338 2672 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881445 40127.5 412.786 1.61071 8 0.000427246 265.253 1 temp/skin_02_600_UB.mzML2672 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135796 903 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881429 75138.2 138.618 0.225195 3 6.10352e-05 271.032 1 temp/bld_plt2_03_60_1.mzML903 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005770161 1807 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881404 65743.8 275.13 0.213302 7 6.10352e-05 286.144 1 temp/skin_07_360_UB.mzML1807 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005770161 CCMSLIB00013643816 1163 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.881379 636596.0 180.874 2.06234 8 0.000579834 281.153 1 temp/skin_02_60_UB.mzML1163 1 CCMSLIB00013650515 930 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.881372 182719.0 143.763 30.1783 5 0.00823975 273.027 1 temp/skin_04_90_FH.mzML930 1 CCMSLIB00006678666 303 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881359 55660.9 46.0305 1.93435 4 0.000396729 205.097 1 temp/bld_plt2_blk_01.mzML303 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00003135932 1852 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881354 61004.8 285.968 3.58342 6 0.000656128 183.102 1 temp/skin_04_240_FH.mzML1852 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136956 2714 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881352 134293.0 431.948 3.85857 3 0.0022583 585.271 1 temp/bld_plt1_trep_09_120_T1.mzML2714 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005877199 1231 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881344 81100.6 191.724 2.26206 3 0.000946045 418.223 1 temp/bld_plt1_10_120_1.mzML1231 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00010108593 164 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881337 85737.6 24.6601 2.20495 4 0.000366211 166.086 1 temp/derm_000092450.mzML164 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005736064 2469 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881298 111384.0 394.304 2.27867 10 0.000640869 281.248 1 temp/bld_plt1_11_120_1.mzML2469 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013643816 1186 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.881293 674073.0 181.359 2.71361 8 0.000762939 281.154 1 temp/skin_04_600_UB.mzML1186 1 CCMSLIB00013643816 1157 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.88129 714491.0 180.339 1.9538 7 0.000549316 281.153 1 temp/skin_10_120_UB.mzML1157 1 CCMSLIB00000567923 2114 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881289 65379.6 328.112 1.41061 9 0.000396729 281.247 1 temp/skin_03_0_OF.mzML2114 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010152594 2159 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881273 104923.0 339.543 0.218639 2 6.10352e-05 279.159 1 temp/derm_000092374.mzML2159 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010145118 1484 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881265 65575.9 230.103 0.624725 4 0.000183105 293.098 1 temp/bld_plt2_01_30_1.mzML1484 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005464472 152 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881202 34305.0 22.5912 1.39274 6 0.000335693 241.031 1 temp/bld_plt1_10_1440_1.mzML152 1 CYSTINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 241.031 240.024 1.0 56-89-3 N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O """InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1""" 1.0 Positive GNPS-MSMLS 241.031 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12N2O4S2 LEVWYRKDKASIDU-IMJSIDKUSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464472 CCMSLIB00005435780 286 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88119 85416.9 44.3696 2.71199 8 0.000854492 315.08 1 temp/bld_plt1_01_120_1.mzML286 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010108593 165 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881141 75669.0 25.11 2.57244 4 0.000427246 166.086 1 temp/derm_000092452.mzML165 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005884958 1743 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881131 125103.0 272.936 85.1757 6 0.0155945 183.102 1 temp/skin_01_240_FH.mzML1743 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00010150325 2410 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88112 392810.0 372.614 0.654672 12 0.000213623 326.306 1 temp/skin_10_720_UB.mzML2410 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00000223785 1313 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881119 112123.0 206.261 1.78695 2 0.000457764 256.17 1 temp/skin_09_1440_UB.mzML1313 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00003135796 1013 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881118 34684.6 152.823 0.450391 3 0.00012207 271.032 1 temp/derm_000092447.mzML1013 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010130194 277 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881112 69052.1 43.3828 0.595183 4 0.00012207 205.097 1 temp/bld_plt1_01_60_1.mzML277 1 DL-Tryptophan ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 205.097 204.09 1.0 NC(Cc1c[nH]c2ccccc12)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)""" QIVBCDIJIAJPQS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00010130194 CCMSLIB00000207571 1548 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881089 48514.0 237.933 1.19124 2 0.000228882 192.138 1 temp/skin_05_360_UB.mzML1548 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00003139779 110 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881085 633469.0 16.2274 0.385158 5 7.62939e-05 198.085 1 temp/skin_02_120_FH.mzML110 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00003140174 1799 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88108 90098.6 275.895 2.66629 6 0.000762939 286.144 1 temp/skin_04_90_FH.mzML1799 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00006366909 872 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881078 67799.1 136.893 12.0565 5 0.00350952 291.086 1 temp/skin_02_120_FH.mzML872 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010145118 1294 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881039 115454.0 200.337 1.45769 4 0.000427246 293.098 1 temp/bld_plt2_01_240_1.mzML1294 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010149160 2229 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881026 124550.0 347.279 0.406584 7 0.000244141 600.468 1 temp/skin_09_90_UB.mzML2229 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00000567955 2250 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.881024 121288.0 353.408 3.25524 6 0.000915527 281.248 1 temp/bld_plt2_04_90_1.mzML2250 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006679469 539 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88101 51439.7 83.0444 1.52532 2 0.000274658 180.066 1 temp/bld_plt1_08_600_1.mzML539 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00013654763 1387 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.880994 141928.0 213.629 2.24258 5 0.000610352 272.164 1 temp/skin_02_360_FH.mzML1387 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003138966 1830 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880981 291709.0 283.736 3.21046 5 0.000549316 171.101 1 temp/skin_02_600_FH.mzML1830 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00010145118 1090 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880974 96633.1 168.572 1.24945 4 0.000366211 293.098 1 temp/bld_plt2_01_480_1.mzML1090 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010145118 1078 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880962 66363.1 165.996 1.24945 4 0.000366211 293.098 1 temp/bld_plt2_10_90_1.mzML1078 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010114511 2535 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880953 606443.0 397.642 4.50125 19 0.00286865 637.305 1 temp/derm_000092428.mzML2535 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00010141354 2475 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880911 96487.3 384.143 0.588453 4 0.000183105 311.164 1 temp/skin_10_600_OF.mzML2475 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141354 CCMSLIB00000221217 883 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880888 52345.7 139.92 2.41132 4 0.000701904 291.086 1 temp/skin_07_60_OF.mzML883 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010122949 181 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880866 59135.7 26.7821 1.48044 7 0.000305176 206.139 1 temp/skin_09_60_OF.mzML181 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00005758428 331 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880812 70437.0 50.2123 2.41132 4 0.000701904 291.086 1 temp/skin_10_480_OF.mzML331 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00003135259 2995 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880805 40353.3 471.786 7.11785 2 0.00149536 210.087 1 temp/derm_000092414.mzML2995 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136956 1823 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880802 134528.0 289.097 4.06714 2 0.00238037 585.271 1 temp/bld_plt1_11_30_1.mzML1823 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010145118 1726 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880775 34057.0 274.015 0.937087 2 0.000274658 293.098 1 temp/bld_plt1_01_120_1.mzML1726 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010150325 2414 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88076 488833.0 374.196 0.0935246 12 3.05176e-05 326.305 1 temp/skin_10_600_UB.mzML2414 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00006679097 207 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880753 25253.4 32.1131 4.32975 4 0.000701904 162.113 1 temp/bld_plt1_04_60_1.mzML207 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA038487 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679097 CCMSLIB00010114511 2516 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880737 1150740.0 397.149 4.40547 20 0.00280762 637.305 1 temp/derm_000092373.mzML2516 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00003139945 1619 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880722 160341.0 252.584 1.71689 14 0.000640869 373.274 1 temp/derm_000092453.mzML1619 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00005435780 203 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880713 80497.0 31.3057 2.32457 8 0.000732422 315.08 1 temp/bld_plt1_09_120_1.mzML203 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135259 2789 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880681 51353.3 437.248 6.24628 2 0.00131226 210.087 1 temp/derm_000092424.mzML2789 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003139536 1507 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88068 112664.0 232.405 0.850772 12 0.000396729 466.316 1 temp/bld_plt2_trep_10_120_T2.mzML1507 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00013643816 1169 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.880674 1231910.0 179.978 3.03924 8 0.000854492 281.154 1 temp/skin_08_600_UB.mzML1169 1 CCMSLIB00010145118 1736 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880644 72506.9 273.025 1.66593 4 0.000488281 293.098 1 temp/bld_plt1_09_600_1.mzML1736 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005463909 1849 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880643 334631.0 291.71 0.5125 13 0.000183105 357.279 1 temp/bld_plt2_02_1440_1.mzML1849 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00010148019 1928 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880626 124114.0 293.884 1.21953 7 0.000366211 300.29 1 temp/skin_09_360_FH.mzML1928 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010114511 2498 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880612 1467330.0 396.593 4.78856 21 0.00305176 637.305 1 temp/derm_000092386.mzML2498 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00013643816 1155 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.8806 735004.0 181.405 1.84526 8 0.000518799 281.153 1 temp/skin_01_360_FH.mzML1155 1 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880591 300988.0 21.5303 1.64901 2 0.000427246 259.092 1 temp/skin_08_600_FH.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005738623 2348 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880569 123661.0 373.344 1.42078 7 0.000396729 279.232 1 temp/bld_plt1_09_600_1.mzML2348 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654763 1384 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.880566 115851.0 213.437 1.12129 4 0.000305176 272.165 1 temp/bld_plt2_04_120_1.mzML1384 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00006681219 376 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880553 35043.0 57.0546 0.348535 5 6.10352e-05 175.119 1 temp/skin_03_600_UB.mzML376 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010145118 101 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880553 315250.0 14.9749 0.624725 4 0.000183105 293.098 1 temp/bld_plt2_09_720_1.mzML101 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005738623 2354 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880547 178608.0 372.442 1.2022 8 0.000335693 279.232 1 temp/bld_plt2_11_360_1.mzML2354 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013650515 930 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.880514 133704.0 142.381 30.7372 5 0.00839233 273.027 1 temp/skin_01_600_OF.mzML930 1 CCMSLIB00000221371 222 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880513 64728.0 33.007 2.84616 4 0.000427246 150.113 1 temp/skin_11_90_FH.mzML222 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006356283 1772 ccms_peak/raw_data/derm_condition1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880496 53614.0 261.138 83.3442 2 0.0147552 177.055 1 temp/derm_condition1.mzML1772 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005738623 1974 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880485 84188.2 311.587 0.655747 7 0.000183105 279.232 1 temp/bld_plt2_04_360_1.mzML1974 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000221371 229 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880478 80045.8 34.3221 2.54122 4 0.00038147 150.113 1 temp/skin_10_480_OF.mzML229 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00003139779 111 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.88047 842193.0 16.3242 0.770315 5 0.000152588 198.085 1 temp/skin_04_60_FH.mzML111 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00013655151 215 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.880455 75587.4 32.9533 3.18037 6 0.000747681 235.093 1 temp/bld_plt2_07_240_1.mzML215 1 CCMSLIB00003136099 160 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880419 42094.5 23.9744 1.16762 7 0.000244141 209.092 1 temp/bld_plt1_09_600_1.mzML160 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00013650288 2529 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.880392 80718.7 388.909 0.402354 5 0.000152588 379.238 1 temp/skin_04_90_UB.mzML2529 1 CCMSLIB00005884958 356 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880387 88512.2 54.4782 71.841 6 0.0131531 183.099 1 temp/skin_01_60_FH.mzML356 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00005726550 1059 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880384 20594.2 166.387 1.32923 2 0.000320435 241.068 1 temp/derm_000092379.mzML1059 1 Massbank: Triacetin|2,3-diacetyloxypropyl acetate ESI Hybrid FT Isolated Massbank Massbank M+Na 241.068 0.0 1.0 103-27-5 CC(=O)OCC(COC(C)=O)OC(C)=O 1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 3.0 Positive MASSBANK 241.068 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H14O6 URAYPUMNDPQOKB-UHFFFAOYSA-N URAYPUMNDPQOKB Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Glycerolipids Triacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726550 CCMSLIB00003136870 2182 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880366 62644.7 343.466 1.83151 10 0.000518799 283.264 1 temp/bld_plt2_08_60_1.mzML2182 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010145118 1809 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880344 74404.5 287.641 0.624725 3 0.000183105 293.098 1 temp/bld_plt1_04_240_1.mzML1809 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654763 1369 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.88034 270448.0 213.459 0.336387 4 9.15527e-05 272.165 1 temp/bld_plt1_11_90_1.mzML1369 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013643816 1188 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.880313 1402900.0 180.735 1.84526 8 0.000518799 281.153 1 temp/skin_11_720_UB.mzML1188 1 CCMSLIB00010141354 2471 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880304 65675.0 384.55 0.588453 5 0.000183105 311.164 1 temp/skin_08_30_OF.mzML2471 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141354 CCMSLIB00005738623 2107 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880273 81952.2 322.697 0.109291 7 3.05176e-05 279.232 1 temp/skin_02_720_UB.mzML2107 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139352 1893 ccms_peak/raw_data/skin_blank_18.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880255 111347.0 281.668 1.91097 2 0.000793457 415.212 1 temp/skin_blank_18.mzML1893 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013643816 1149 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.880255 966014.0 180.438 2.49652 7 0.000701904 281.154 1 temp/skin_07_1440_FH.mzML1149 1 CCMSLIB00003137464 2443 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880254 43038.4 386.973 2.15371 8 0.000579834 269.227 1 temp/bld_plt2_11_360_1.mzML2443 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00013650515 939 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.880249 181317.0 145.193 31.0725 6 0.00848389 273.027 1 temp/skin_05_0_OF.mzML939 1 CCMSLIB00003136956 1841 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880214 121856.0 290.019 4.27571 2 0.00250244 585.271 1 temp/bld_plt1_07_30_1.mzML1841 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00006679780 208 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880206 55653.0 31.0553 0.842692 5 0.000152588 181.072 1 temp/skin_08_600_FH.mzML208 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00010133244 110 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880201 325360.0 16.3866 0.71388 7 0.000167847 235.119 1 temp/skin_11_60_OF.mzML110 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135932 1904 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880193 51092.3 287.957 3.66676 7 0.000671387 183.102 1 temp/skin_11_0_FH.mzML1904 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435563 1375 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880187 186355.0 213.314 1.58853 13 0.000762939 480.278 1 temp/derm_000092383.mzML1375 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 480.279 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 480.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435563 CCMSLIB00000221217 896 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880157 44290.0 140.091 2.51616 4 0.000732422 291.086 1 temp/skin_07_0_OF.mzML896 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003136025 2037 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880108 95967.9 316.329 3.51006 3 0.00106812 304.3 1 temp/skin_04_30_OF.mzML2037 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010152594 2160 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880106 83929.4 338.824 5.0287 2 0.00140381 279.158 1 temp/bld_plt2_07_720_1.mzML2160 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010152594 2155 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880094 97937.8 339.235 2.84231 2 0.000793457 279.158 1 temp/bld_plt2_02_120_1.mzML2155 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006681219 293 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880088 31252.2 45.0252 0.0871338 5 1.52588e-05 175.119 1 temp/skin_05_60_FH.mzML293 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00006679654 108 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880057 1341090.0 16.2376 3.012 4 0.000488281 162.112 1 temp/skin_02_1440_FH.mzML108 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00010149160 2164 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.880051 86415.7 331.549 1.72798 6 0.0010376 600.467 1 temp/skin_03_480_UB.mzML2164 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006366909 552 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879963 69232.6 84.9366 12.5807 5 0.00366211 291.086 1 temp/skin_09_30_FH.mzML552 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013643816 1198 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.879961 1076210.0 181.611 1.84526 8 0.000518799 281.153 1 temp/skin_03_480_OF.mzML1198 1 CCMSLIB00006366909 882 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87993 47695.2 138.971 12.371 5 0.00360107 291.086 1 temp/skin_07_30_OF.mzML882 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013643816 1158 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.879925 1458310.0 181.068 1.41108 8 0.000396729 281.153 1 temp/skin_02_60_OF.mzML1158 1 CCMSLIB00005738623 2056 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8799 164983.0 318.307 0.765038 8 0.000213623 279.232 1 temp/skin_09_480_OF.mzML2056 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435514 1483 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879894 199473.0 232.773 0.476512 13 0.000213623 448.306 1 temp/bld_plt1_05_480_1.mzML1483 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00003139700 2440 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879865 101217.0 383.051 0.88268 5 0.000274658 311.164 1 temp/skin_08_1440_OF.mzML2440 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 1.0 70356091 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 3.0 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 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879853 482182.0 21.3737 1.53123 2 0.000396729 259.092 1 temp/skin_02_60_UB.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013643816 1148 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.879838 906957.0 180.407 2.71361 7 0.000762939 281.154 1 temp/skin_02_0_UB.mzML1148 1 CCMSLIB00010145118 1262 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879776 66790.3 196.34 1.14533 4 0.000335693 293.098 1 temp/bld_plt2_07_480_1.mzML1262 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000221217 876 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879771 52885.7 137.881 1.5726 4 0.000457764 291.087 1 temp/skin_08_60_UB.mzML876 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003136528 2454 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879746 74258.8 388.2 1.927 10 0.000518799 269.227 1 temp/bld_plt1_07_30_1.mzML2454 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00005736064 2479 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879703 151518.0 392.05 2.06165 11 0.000579834 281.248 1 temp/bld_plt1_07_30_1.mzML2479 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005736064 2819 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879702 97435.9 451.845 2.60419 11 0.000732422 281.248 1 temp/bld_plt2_05_30_1.mzML2819 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00006120288 139 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879695 90643.1 20.3726 0.488822 3 7.62939e-05 156.077 1 temp/skin_10_30_UB.mzML139 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120288 CCMSLIB00013650515 928 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.879628 176435.0 144.198 30.2901 6 0.00827026 273.027 1 temp/skin_03_720_FH.mzML928 1 CCMSLIB00013654763 1394 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.879624 307049.0 213.422 1.23342 4 0.000335693 272.165 1 temp/bld_plt2_05_90_1.mzML1394 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003134732 2346 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879565 69713.7 365.076 2.54068 6 0.000762939 300.29 1 temp/skin_08_1440_FH.mzML2346 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 1.0 544310 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) 3.0 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 CCMSLIB00013655151 332 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.879542 56212.4 50.5065 1.81736 6 0.000427246 235.092 1 temp/bld_plt1_03_360_1.mzML332 1 CCMSLIB00000579756 1543 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879517 49483.0 237.288 1.74715 3 0.000335693 192.138 1 temp/skin_05_0_OF.mzML1543 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00003136870 2618 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879505 483042.0 412.362 0.215472 10 6.10352e-05 283.263 1 temp/bld_plt2_01_30_1.mzML2618 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006679469 511 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879476 61308.5 79.2491 1.77954 2 0.000320435 180.066 1 temp/bld_plt1_01_120_1.mzML511 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003138424 2042 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879464 64844.0 313.755 30.0872 3 0.00915527 304.3 1 temp/skin_04_720_FH.mzML2042 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003138556 2319 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879457 94840.7 362.493 1.72767 5 0.000518799 300.29 1 temp/skin_01_240_UB.mzML2319 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00013655151 314 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.879398 64768.9 48.9119 2.20679 6 0.000518799 235.093 1 temp/bld_plt1_10_360_1.mzML314 1 CCMSLIB00013655151 318 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.879394 48606.5 49.4748 2.20679 6 0.000518799 235.093 1 temp/bld_plt1_trep_07_120_T3.mzML318 1 CCMSLIB00003135796 937 ccms_peak/raw_data/derm_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87939 45023.1 137.187 0.225195 3 6.10352e-05 271.032 1 temp/derm_blk_05.mzML937 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010125664 2219 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879382 22635.6 344.889 1.61071 7 0.000427246 265.253 1 temp/skin_07_240_OF.mzML2219 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00003136956 1868 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879376 161369.0 289.61 4.27571 3 0.00250244 585.271 1 temp/bld_plt2_09_720_1.mzML1868 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003135625 595 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879369 78019.9 92.3334 0.524202 6 0.000152588 291.086 1 temp/skin_04_240_FH.mzML595 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010149160 2131 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879363 153505.0 327.148 0.50823 8 0.000305176 600.468 1 temp/skin_08_360_FH.mzML2131 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00000577929 313 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879363 61033.1 49.1321 12.3499 4 0.00253296 205.097 1 temp/skin_04_1440_OF.mzML313 1 D-TRYPTOPHAN LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 205.1 204.09 0.0 153-94-6 9060 c1cccc2c1c(c[nH]2)C[C@@H](N)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 1.0 Positive GNPS-EMBL-MCF 205.1 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:CCMSLIB00000577929 CCMSLIB00013654763 1357 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.879342 221077.0 213.384 1.34555 4 0.000366211 272.165 1 temp/bld_plt1_03_90_1.mzML1357 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00000577929 461 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879336 54325.9 69.4743 12.7963 4 0.00262451 205.097 1 temp/skin_07_360_UB.mzML461 1 D-TRYPTOPHAN LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 205.1 204.09 0.0 153-94-6 9060 c1cccc2c1c(c[nH]2)C[C@@H](N)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 1.0 Positive GNPS-EMBL-MCF 205.1 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:CCMSLIB00000577929 CCMSLIB00003137464 2423 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879307 77020.6 387.794 2.83383 8 0.000762939 269.227 1 temp/bld_plt2_05_30_1.mzML2423 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00003134732 2306 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879304 65366.2 362.169 2.94719 5 0.00088501 300.29 1 temp/skin_05_720_FH.mzML2306 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 1.0 544310 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) 3.0 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 CCMSLIB00003135259 2744 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879303 29074.0 428.881 7.62627 2 0.00160217 210.088 1 temp/skin_07_60_UB.mzML2744 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010148019 1951 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879291 159340.0 295.211 1.01627 7 0.000305176 300.29 1 temp/skin_11_480_UB.mzML1951 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003136765 2174 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879285 94307.7 343.408 1.93925 11 0.000549316 283.264 1 temp/bld_plt2_01_1440_1.mzML2174 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00006366909 903 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879275 74496.7 141.955 12.5807 5 0.00366211 291.086 1 temp/skin_07_30_UB.mzML903 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87927 451141.0 21.3864 1.53123 2 0.000396729 259.092 1 temp/skin_01_720_FH.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010114338 2224 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879265 74587.3 346.792 0.920407 9 0.000244141 265.253 1 temp/skin_08_60_FH.mzML2224 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013654763 1373 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.879265 315071.0 213.4 1.00916 4 0.000274658 272.165 1 temp/bld_plt2_03_120_1.mzML1373 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010151338 2481 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879256 351951.0 381.91 0.536428 7 0.000213623 398.233 1 temp/skin_11_90_UB.mzML2481 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00000221217 885 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879243 51470.6 136.99 2.20164 4 0.000640869 291.086 1 temp/skin_05_1440_OF.mzML885 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013655151 215 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.879237 64230.9 32.607 2.46641 6 0.000579834 235.093 1 temp/bld_plt2_03_1440_1.mzML215 1 CCMSLIB00003137665 134 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879224 59770.2 19.9598 0.423679 7 0.000152588 360.15 1 temp/skin_02_60_FH.mzML134 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 360.15 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137665 CCMSLIB00003138556 2366 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879206 66053.9 364.78 1.82929 5 0.000549316 300.29 1 temp/skin_05_240_UB.mzML2366 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00010152594 2172 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879205 95945.2 339.458 3.60755 2 0.00100708 279.158 1 temp/bld_plt2_11_240_1.mzML2172 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013643816 1292 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.87919 155652.0 201.036 2.27943 7 0.000640869 281.153 1 temp/skin_02_480_OF.mzML1292 1 CCMSLIB00006680034 1778 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879187 72163.2 276.872 0.89439 9 0.000305176 341.211 1 temp/bld_plt2_03_240_1.mzML1778 1 CANRENONE ESI Orbitrap isolated MoNA MoNA:MoNA038782 M+H 341.211 0.0 1.0 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""" 3.0 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 CCMSLIB00005758428 887 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879168 55734.5 138.607 2.20164 4 0.000640869 291.086 1 temp/skin_10_1440_OF.mzML887 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00010148019 1901 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879167 128941.0 293.797 0.0 8 0.0 300.29 1 temp/skin_10_30_FH.mzML1901 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010152594 2163 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879159 103551.0 339.138 3.82619 2 0.00106812 279.158 1 temp/bld_plt2_01_30_1.mzML2163 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654763 1375 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.879154 164049.0 213.532 1.34555 4 0.000366211 272.165 1 temp/skin_05_480_OF.mzML1375 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013650515 931 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.879153 150213.0 144.958 31.296 5 0.00854492 273.027 1 temp/skin_04_480_OF.mzML931 1 CCMSLIB00010114511 2566 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87912 642182.0 396.779 4.69279 18 0.00299072 637.305 1 temp/derm_000092455.mzML2566 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00000567955 1937 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879093 121112.0 295.183 2.7127 10 0.000762939 281.248 1 temp/skin_11_120_FH.mzML1937 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005435780 110 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879076 675646.0 16.529 4.35856 12 0.00137329 315.08 1 temp/bld_plt1_trep_10_120_T3.mzML110 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006366909 882 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879068 59717.4 137.82 12.6855 5 0.00369263 291.086 1 temp/skin_08_480_FH.mzML882 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013655151 318 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.879049 68618.9 49.0061 2.01207 6 0.000473022 235.092 1 temp/bld_plt1_08_30_1.mzML318 1 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879047 294975.0 21.5402 0.588933 2 0.000152588 259.092 1 temp/skin_02_0_OF.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006680109 1315 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87904 84483.6 205.669 0.252061 14 9.15527e-05 363.217 1 temp/bld_plt2_03_720_1.mzML1315 1 CORTISOL ESI Orbitrap isolated MoNA MoNA:MoNA038622 M+H 363.217 0.0 1.0 C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@](C(=O)CO)([C@@]4(C)C[C@@H]([C@@H]31)O)O """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680109 CCMSLIB00005884958 351 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879017 166831.0 53.9386 73.1744 6 0.0133972 183.099 1 temp/skin_09_600_UB.mzML351 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00010145118 1565 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.879015 47265.2 243.924 0.104121 2 3.05176e-05 293.098 1 temp/bld_plt2_01_1440_1.mzML1565 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005736064 2489 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878988 154050.0 394.124 2.82121 10 0.000793457 281.248 1 temp/bld_plt2_11_360_1.mzML2489 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00000567955 1916 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878976 96682.2 292.023 2.27867 9 0.000640869 281.248 1 temp/skin_11_240_UB.mzML1916 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136956 1841 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878969 158878.0 289.774 3.96285 2 0.00231934 585.271 1 temp/bld_plt1_11_480_1.mzML1841 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003136765 2161 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878966 90036.7 342.993 1.61604 11 0.000457764 283.263 1 temp/bld_plt1_01_600_1.mzML2161 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00000567923 2110 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878964 151678.0 328.652 2.17016 11 0.000610352 281.248 1 temp/skin_08_60_FH.mzML2110 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013655151 314 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.878944 52482.6 49.1381 2.53132 6 0.000595093 235.093 1 temp/bld_plt2_03_30_1.mzML314 1 CCMSLIB00003136956 1833 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878932 146204.0 290.531 4.48428 2 0.00262451 585.272 1 temp/bld_plt2_10_720_1.mzML1833 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00000221715 281 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878925 56018.1 41.9406 5.7508 5 0.00100708 175.119 1 temp/skin_03_600_UB.mzML281 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00003139779 107 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878916 604619.0 15.7918 0.154063 5 3.05176e-05 198.085 1 temp/skin_01_480_OF.mzML107 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00013643816 1188 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.878897 1840840.0 181.495 2.06234 7 0.000579834 281.153 1 temp/skin_03_360_UB.mzML1188 1 CCMSLIB00005738623 2061 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87889 114383.0 319.893 0.437164 7 0.00012207 279.232 1 temp/skin_02_90_OF.mzML2061 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010125870 2598 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878886 25645.1 413.847 1.82693 6 0.000488281 267.268 1 temp/bld_plt1_09_1440_1.mzML2598 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00013650515 933 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.878882 144776.0 144.949 31.6313 6 0.00863647 273.027 1 temp/skin_07_240_OF.mzML933 1 CCMSLIB00000567955 2315 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878872 75179.8 354.245 2.7127 7 0.000762939 281.248 1 temp/skin_11_1440_FH.mzML2315 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136956 1834 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878865 182550.0 289.92 3.96285 2 0.00231934 585.271 1 temp/bld_plt1_03_360_1.mzML1834 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003136956 1840 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878856 290763.0 289.386 4.38 2 0.00256348 585.272 1 temp/bld_plt2_01_240_1.mzML1840 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003136025 2026 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878846 67087.9 314.461 3.71064 3 0.00112915 304.3 1 temp/skin_03_0_OF.mzML2026 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010152594 2183 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878821 93849.8 341.016 0.874557 4 0.000244141 279.159 1 temp/bld_plt2_trep_10_120_T2.mzML2183 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013643816 1180 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.878801 500455.0 181.887 2.9307 7 0.000823975 281.154 1 temp/skin_08_720_UB.mzML1180 1 CCMSLIB00013654763 1393 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.878777 223294.0 213.69 1.23342 5 0.000335693 272.165 1 temp/skin_05_600_OF.mzML1393 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003134732 2391 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878773 75562.3 363.98 1.72767 5 0.000518799 300.29 1 temp/skin_11_120_UB.mzML2391 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 1.0 544310 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) 3.0 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 CCMSLIB00003136870 2258 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878762 113365.0 344.955 0.107736 10 3.05176e-05 283.263 1 temp/skin_11_30_UB.mzML2258 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010148019 1889 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878759 115070.0 294.042 0.508136 7 0.000152588 300.29 1 temp/skin_09_1440_FH.mzML1889 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010145118 1550 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878723 39215.8 240.987 0.416483 2 0.00012207 293.098 1 temp/bld_plt2_07_720_1.mzML1550 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010114338 2587 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878704 129008.0 413.582 0.690305 9 0.000183105 265.253 1 temp/bld_plt2_09_480_1.mzML2587 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013643816 1162 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.878703 1661070.0 180.568 2.27943 7 0.000640869 281.153 1 temp/skin_01_60_OF.mzML1162 1 CCMSLIB00003136870 2603 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878702 461950.0 412.904 0.646415 10 0.000183105 283.263 1 temp/bld_plt2_trep_09_120_T1.mzML2603 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013655151 331 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.878683 52724.9 50.5494 1.55773 7 0.000366211 235.092 1 temp/bld_plt1_01_720_1.mzML331 1 CCMSLIB00003135259 2798 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878677 25180.9 435.74 6.10102 2 0.00128174 210.087 1 temp/skin_05_30_FH.mzML2798 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655151 218 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.878664 70972.4 33.1994 2.20679 6 0.000518799 235.093 1 temp/bld_plt2_11_60_1.mzML218 1 CCMSLIB00013655151 217 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.878661 78137.6 32.9127 2.53132 6 0.000595093 235.093 1 temp/bld_plt1_10_600_1.mzML217 1 CCMSLIB00010152594 2187 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878651 397644.0 339.986 0.10932 2 3.05176e-05 279.159 1 temp/skin_10_0_UB.mzML2187 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003139536 1495 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878648 106053.0 233.134 0.65444 12 0.000305176 466.316 1 temp/bld_plt2_07_480_1.mzML1495 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00010145118 1764 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878611 41875.2 275.802 0.520604 2 0.000152588 293.098 1 temp/bld_plt2_07_90_1.mzML1764 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435564 1348 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878608 127531.0 213.745 2.11256 12 0.000976562 462.267 1 temp/derm_000092419.mzML1348 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00003138468 1741 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878571 57198.3 275.172 0.76875 11 0.000274658 357.279 1 temp/bld_plt2_08_0_1.mzML1741 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1.0 474259 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00010152594 2276 ccms_peak/raw_data/diphen_calcurve_blk_4.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878565 84182.8 340.791 0.327959 3 9.15527e-05 279.159 1 temp/diphen_calcurve_blk_4.mzML2276 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005877199 1231 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878556 92292.9 191.605 2.26206 3 0.000946045 418.223 1 temp/bld_plt1_09_120_1.mzML1231 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00013655151 217 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.878508 67982.4 32.9403 2.66113 6 0.00062561 235.093 1 temp/bld_plt2_trep_07_120_T2.mzML217 1 CCMSLIB00005883750 151 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878485 41080.0 22.6117 1.64596 5 0.000396729 241.031 1 temp/bld_plt1_10_360_1.mzML151 1 CYSTINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 241.031 0.0 1.0 56-89-3 N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 1.0 Positive GNPS-LIBRARY 241.031 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12N2O4S2 LEVWYRKDKASIDU-IMJSIDKUSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883750 CCMSLIB00013650515 948 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.878481 201430.0 147.533 31.1842 6 0.0085144 273.027 1 temp/skin_10_720_OF.mzML948 1 CCMSLIB00000207571 1558 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878458 34272.6 235.988 1.90598 2 0.000366211 192.138 1 temp/derm_000092450.mzML1558 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00004719735 1321 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878451 193854.0 205.883 0.252061 12 9.15527e-05 363.217 1 temp/bld_plt2_08_0_1.mzML1321 1 Hydrocortisone ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001965 [M+H]+ 363.217 0.0 1.0 C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719735 CCMSLIB00013655151 307 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.878406 54878.6 48.4877 2.14189 6 0.00050354 235.092 1 temp/bld_plt1_03_90_1.mzML307 1 CCMSLIB00010148019 1941 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878401 144988.0 294.349 0.203254 7 6.10352e-05 300.29 1 temp/skin_11_1440_UB.mzML1941 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00000567923 2444 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878312 293434.0 392.136 2.27867 12 0.000640869 281.248 1 temp/bld_plt1_01_120_1.mzML2444 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00000567955 2144 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878279 58767.1 327.004 1.84464 9 0.000518799 281.248 1 temp/skin_03_600_UB.mzML2144 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2763 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878275 63053.4 436.652 6.31891 3 0.00132751 210.087 1 temp/derm_000092415.mzML2763 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000205815 265 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87827 183548.0 40.759 2.20495 3 0.000366211 166.086 1 temp/bld_plt1_11_600_1.mzML265 1 Massbank:CE000280 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205815 CCMSLIB00003138672 130 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878265 220306.0 19.0857 6.17609 5 0.00100708 163.06 1 temp/skin_08_1440_OF.mzML130 1 Spectral Match to D-(+)-Mannose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 163.061 0.0 1.0 3458284 3.0 Positive GNPS-NIST14-MATCHES 163.061 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138672 CCMSLIB00010151338 2404 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878234 47093.1 380.568 0.766326 2 0.000305176 398.233 1 temp/derm_000092383.mzML2404 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00005738623 2135 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878225 145729.0 322.373 0.0 8 0.0 279.232 1 temp/skin_11_0_FH.mzML2135 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135796 900 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878189 67523.7 139.337 0.450391 3 0.00012207 271.032 1 temp/bld_plt2_07_0_1.mzML900 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679469 519 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878185 59864.0 80.6809 1.86428 2 0.000335693 180.066 1 temp/bld_plt1_01_60_1.mzML519 1 HIPPURIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037036 M+H 180.066 0.0 1.0 C1=CC=C(C=C1)/C(=N/CC(=O)O)/O """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 positive MONA 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679469 CCMSLIB00003136365 121 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878128 71791.8 17.9883 2.15071 2 0.000823975 383.116 1 temp/bld_plt1_11_600_1.mzML121 1 Spectral Match to .beta.-D-Glucose from NIST14 ESI QQQ Isolated Data from Edlund, McLean, Dorrestein Data deposited by aedlund 2M+Na 383.117 180.063 1.0 492615 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 383.117 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 WQZGKKKJIJFFOK-VFUOTHLCSA-N WQZGKKKJIJFFOK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides|Flavonoids Disaccharides|Flavones|Monosaccharides|Polysaccharides Carbohydrates|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136365 CCMSLIB00013650956 2513 ccms_peak/raw_data/derm_000092381.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.878119 228776.0 394.634 0.373115 12 0.000244141 654.332 1 temp/derm_000092381.mzML2513 1 CCMSLIB00003135259 2780 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878108 67263.8 436.811 6.02839 2 0.00126648 210.087 1 temp/derm_000092427.mzML2780 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005731255 1898 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878104 90185.1 292.514 1.95315 10 0.000549316 281.248 1 temp/skin_04_240_UB.mzML1898 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00000567955 1903 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878097 264978.0 295.165 2.27867 11 0.000640869 281.248 1 temp/skin_10_1440_FH.mzML1903 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567923 2116 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878085 81488.1 327.734 1.84464 11 0.000518799 281.248 1 temp/skin_08_30_OF.mzML2116 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.878052 185789.0 21.6019 1.06008 2 0.000274658 259.092 1 temp/skin_08_0_FH.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013646381 2541 ccms_peak/raw_data/derm_000092429.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.87805 270832.0 397.279 1.21262 17 0.000793457 654.331 1 temp/derm_000092429.mzML2541 1 CCMSLIB00013643816 1285 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.878036 249390.0 199.576 3.36488 7 0.000946045 281.154 1 temp/skin_07_90_UB.mzML1285 1 CCMSLIB00003140196 1340 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877982 102258.0 207.827 10.2086 9 0.00515747 505.211 1 temp/skin_10_240_OF.mzML1340 1 Spectral Match to Chlorhexidine from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.206 0.0 1.0 55561 3.0 Positive GNPS-NIST14-MATCHES 505.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140196 CCMSLIB00003138823 1485 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877962 219576.0 232.704 0.609981 15 0.000305176 500.304 1 temp/derm_000092451.mzML1485 1 Spectral Match to Tauroursodeoxycholic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 500.304 0.0 1.0 14605222 3.0 Positive GNPS-NIST14-MATCHES 500.304 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138823 CCMSLIB00003136025 1988 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877961 40644.1 314.089 2.20632 3 0.000671387 304.3 1 temp/bld_plt1_09_600_1.mzML1988 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00006675278 147 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87794 612580.0 21.5349 1.41344 2 0.000366211 259.092 1 temp/skin_04_90_UB.mzML147 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013643816 1161 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.877936 436683.0 181.296 2.38798 7 0.000671387 281.154 1 temp/skin_08_60_UB.mzML1161 1 CCMSLIB00003139605 197 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877935 36744.3 29.4008 0.0 7 0.0 181.072 1 temp/bld_plt2_05_120_1.mzML197 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00003136765 2211 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877921 78533.3 344.15 0.323208 11 9.15527e-05 283.263 1 temp/skin_09_600_UB.mzML2211 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010145118 1576 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877879 49784.1 245.147 0.104121 3 3.05176e-05 293.098 1 temp/bld_plt2_01_30_1.mzML1576 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006366909 487 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877843 43202.2 73.9714 12.6855 5 0.00369263 291.086 1 temp/skin_04_90_UB.mzML487 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005736064 2151 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877776 148739.0 328.148 2.17016 11 0.000610352 281.248 1 temp/skin_07_360_UB.mzML2151 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877765 368417.0 21.602 1.06008 2 0.000274658 259.092 1 temp/skin_07_60_FH.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006675278 135 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877765 181413.0 19.6957 2.23795 2 0.000579834 259.093 1 temp/skin_07_30_OF.mzML135 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00000567923 1905 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877762 127680.0 296.293 2.49569 10 0.000701904 281.248 1 temp/skin_09_60_OF.mzML1905 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013654764 1287 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.877761 314998.0 200.244 7.37243 4 0.00178528 242.154 1 temp/bld_plt2_09_480_1.mzML1287 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00010145118 1827 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877749 53007.7 287.21 0.104121 2 3.05176e-05 293.098 1 temp/bld_plt1_03_480_1.mzML1827 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010108593 160 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877732 73921.3 24.4111 2.48057 3 0.000411987 166.086 1 temp/derm_000092382.mzML160 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013655219 164 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.877679 192712.0 23.7941 34.4597 2 0.0111694 324.119 1 temp/skin_03_240_UB.mzML164 1 CCMSLIB00010148103 298 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877671 56111.8 44.8276 32.4899 2 0.0109863 338.135 1 temp/skin_07_120_UB.mzML298 1 Tecadenoson ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 338.146 337.139 1.0 OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O """InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1""" OESBDSFYJMDRJY-BAYCTPFLSA-N 3.0 Positive MCE-DRUG 338.146 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H19N5O5 OESBDSFYJMDRJY-BAYCTPFLSA-N OESBDSFYJMDRJY Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010148103 CCMSLIB00013650515 953 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.87766 225872.0 147.402 31.6313 5 0.00863647 273.027 1 temp/skin_03_30_OF.mzML953 1 CCMSLIB00003136956 1871 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877654 217106.0 289.654 4.38 2 0.00256348 585.272 1 temp/bld_plt2_05_90_1.mzML1871 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013643816 1172 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.877636 1291440.0 180.907 2.17089 7 0.000610352 281.153 1 temp/skin_04_240_UB.mzML1172 1 CCMSLIB00003136765 2177 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877634 87013.0 343.438 1.83151 11 0.000518799 283.264 1 temp/bld_plt2_11_360_1.mzML2177 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013644959 963 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.87763 74282.1 147.404 2.79987 5 0.00088501 316.09 1 temp/bld_plt2_trep_09_120_T3.mzML963 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00010152594 2136 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877629 93545.3 340.129 6.55918 2 0.00183105 279.157 1 temp/bld_plt1_10_1440_1.mzML2136 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135259 2982 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877594 35140.9 467.414 6.7547 2 0.00141907 210.087 1 temp/derm_000092427.mzML2982 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138424 2034 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877568 58302.5 313.602 29.7864 3 0.00906372 304.3 1 temp/skin_04_720_OF.mzML2034 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135259 2665 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877535 30839.3 420.982 6.97259 2 0.00146484 210.087 1 temp/derm_000092415.mzML2665 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1860 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877518 34125.4 289.487 2.91674 7 0.000534058 183.102 1 temp/skin_09_1440_FH.mzML1860 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010145118 1281 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877518 79162.6 198.88 0.728845 5 0.000213623 293.098 1 temp/bld_plt2_01_480_1.mzML1281 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000223091 681 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877486 59688.7 104.292 1.46776 4 0.000427246 291.087 1 temp/skin_09_90_OF_20200811221253.mzML681 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00005738623 2045 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877479 293591.0 319.321 1.09291 9 0.000305176 279.232 1 temp/skin_09_30_UB.mzML2045 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000221217 902 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877453 42681.1 140.29 2.30648 4 0.000671387 291.086 1 temp/skin_09_30_OF.mzML902 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00000567923 2465 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877439 295952.0 392.141 2.60419 12 0.000732422 281.248 1 temp/bld_plt1_09_1440_1.mzML2465 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013643816 1183 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.877423 935895.0 181.526 2.06234 8 0.000579834 281.153 1 temp/skin_03_90_OF.mzML1183 1 CCMSLIB00010145118 1288 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877386 70004.5 197.547 1.35357 4 0.000396729 293.098 1 temp/bld_plt2_05_360_1.mzML1288 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013655219 169 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.877378 103532.0 24.7996 35.0246 2 0.0113525 324.119 1 temp/skin_09_60_OF.mzML169 1 CCMSLIB00006416634 131 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877367 89227.8 19.5287 22.4235 2 0.00601196 268.104 1 temp/skin_05_1440_FH.mzML131 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00003137498 99 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877365 325729.0 14.8071 0.348535 7 6.10352e-05 175.119 1 temp/derm_000092407.mzML99 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00003135259 2769 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877328 30347.9 432.875 7.55364 2 0.00158691 210.088 1 temp/skin_02_30_OF.mzML2769 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 2119 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877291 115802.0 327.522 1.62762 10 0.000457764 281.247 1 temp/skin_07_0_OF.mzML2119 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000221217 492 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877276 28134.5 77.5321 3.04036 3 0.00088501 291.086 1 temp/skin_01_120_OF.mzML492 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013654763 1358 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.877263 243438.0 213.262 1.45768 4 0.000396729 272.165 1 temp/bld_plt1_08_30_1.mzML1358 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00006680056 1489 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877222 112715.0 232.835 1.24344 14 0.000579834 466.317 1 temp/bld_plt2_10_90_1.mzML1489 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680056 CCMSLIB00003134529 1658 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877209 55884.6 259.507 0.208241 4 6.10352e-05 293.098 1 temp/bld_plt2_03_120_1.mzML1658 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00003135259 2763 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877185 26923.0 426.303 7.62627 2 0.00160217 210.088 1 temp/skin_07_360_UB.mzML2763 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010108593 260 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87717 184362.0 40.0876 1.92933 4 0.000320435 166.086 1 temp/bld_plt1_04_600_1.mzML260 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010135642 1658 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877104 135303.0 259.273 0.135537 11 6.10352e-05 450.321 1 temp/bld_plt1_10_600_1.mzML1658 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00003138424 2045 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877075 55837.4 314.741 29.4855 3 0.00897217 304.3 1 temp/skin_03_240_FH.mzML2045 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010114511 2559 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877064 571657.0 397.149 5.17164 16 0.0032959 637.305 1 temp/derm_000092423.mzML2559 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00010149160 2066 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877048 180186.0 319.172 0.914814 7 0.000549316 600.468 1 temp/skin_02_0_OF.mzML2066 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003138672 130 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877036 335673.0 18.9456 5.42748 5 0.00088501 163.06 1 temp/skin_10_30_UB.mzML130 1 Spectral Match to D-(+)-Mannose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 163.061 0.0 1.0 3458284 3.0 Positive GNPS-NIST14-MATCHES 163.061 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138672 CCMSLIB00003135796 918 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.877035 93666.6 137.13 0.900782 4 0.000244141 271.032 1 temp/derm_000092449.mzML918 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013655151 316 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.877025 66285.7 48.6936 1.81736 7 0.000427246 235.092 1 temp/bld_plt1_09_360_1.mzML316 1 CCMSLIB00013654764 1308 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.876997 289253.0 200.787 7.05737 4 0.00170898 242.154 1 temp/bld_plt2_11_240_1.mzML1308 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00003136574 1622 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876976 138189.0 253.343 0.327026 16 0.00012207 373.274 1 temp/derm_000092385.mzML1622 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 373.274 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136574 CCMSLIB00010148015 1876 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876956 72016.9 293.515 1.42278 7 0.000427246 300.29 1 temp/skin_05_720_FH.mzML1876 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148015 CCMSLIB00013654763 1374 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.876909 95237.6 213.4 0.784903 3 0.000213623 272.165 1 temp/bld_plt2_05_30_1.mzML1374 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013650515 944 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.876904 123584.0 148.312 31.296 5 0.00854492 273.027 1 temp/skin_09_30_UB.mzML944 1 CCMSLIB00003135932 1862 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876885 50839.4 288.676 4.33344 7 0.000793457 183.102 1 temp/skin_08_1440_FH.mzML1862 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006675278 129 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876815 148652.0 18.9275 2.59131 2 0.000671387 259.093 1 temp/skin_05_480_OF.mzML129 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013643816 1200 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.876803 822657.0 181.34 2.17089 7 0.000610352 281.153 1 temp/skin_11_30_OF.mzML1200 1 CCMSLIB00000567955 2655 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8768 70524.8 423.178 2.38718 8 0.000671387 281.248 1 temp/bld_plt1_04_600_1.mzML2655 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010145118 610 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876795 74956.2 90.9806 1.04121 3 0.000305176 293.098 1 temp/bld_plt2_blk_01.mzML610 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010150578 156 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876776 67409.6 23.0928 0.62955 3 0.000137329 218.139 1 temp/bld_plt1_trep_09_120_T2.mzML156 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00013654623 1052 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.876773 39247.8 159.535 3.26581 7 0.000976562 299.027 1 temp/bld_plt2_05_90_1.mzML1052 1 CCMSLIB00003136956 1836 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876743 224888.0 290.313 4.17143 3 0.00244141 585.271 1 temp/bld_plt1_05_60_1.mzML1836 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003135259 2663 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876738 31142.7 428.116 7.48101 2 0.00157166 210.088 1 temp/bld_plt1_01_120_1.mzML2663 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006121237 3515 ccms_peak/raw_data/diphen_1ulmL_test_LC_newmethod.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876737 52661.5 535.8 0.953041 2 0.000244141 256.17 1 temp/diphen_1ulmL_test_LC_newmethod.mzML3515 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121237 CCMSLIB00010152594 2144 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876689 88114.8 338.909 0.546598 3 0.000152588 279.159 1 temp/derm_000092451.mzML2144 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005435595 1524 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876683 134687.0 239.873 1.77472 11 0.000823975 464.283 1 temp/bld_plt2_09_480_1.mzML1524 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00010102901 106 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876663 1061200.0 15.6543 0.0770315 4 1.52588e-05 198.085 1 temp/skin_07_120_OF.mzML106 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00013655151 227 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.876663 66091.1 34.3997 2.40151 7 0.000564575 235.093 1 temp/bld_plt2_08_480_1.mzML227 1 CCMSLIB00013650515 939 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.876663 148357.0 147.163 30.5136 5 0.0083313 273.027 1 temp/skin_02_120_OF.mzML939 1 CCMSLIB00013643816 1195 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.87666 1561350.0 181.005 0.868356 8 0.000244141 281.153 1 temp/skin_11_600_OF.mzML1195 1 CCMSLIB00013643816 1174 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.876659 992770.0 181.215 1.84526 6 0.000518799 281.153 1 temp/skin_05_0_OF.mzML1174 1 CCMSLIB00005435780 322 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876649 52183.4 50.1098 2.61514 6 0.000823975 315.08 1 temp/bld_plt1_10_360_1.mzML322 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013655151 123 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.87664 40460.0 18.5724 2.59622 6 0.000610352 235.093 1 temp/bld_plt2_blk_05.mzML123 1 CCMSLIB00006681219 302 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87664 23435.8 46.4957 0.261401 5 4.57764e-05 175.119 1 temp/skin_05_120_FH.mzML302 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010145118 1284 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876625 40944.9 197.809 1.14533 2 0.000335693 293.098 1 temp/bld_plt2_09_240_1.mzML1284 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010145118 1217 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876602 45995.6 182.072 1.45769 3 0.000427246 293.098 1 temp/bld_plt1_blk_04.mzML1217 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013650515 927 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.876598 146556.0 145.85 31.1842 6 0.0085144 273.027 1 temp/skin_08_30_FH.mzML927 1 CCMSLIB00013643816 1190 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.87659 862686.0 181.432 1.41108 7 0.000396729 281.153 1 temp/skin_05_90_UB.mzML1190 1 CCMSLIB00003135796 936 ccms_peak/raw_data/skin_blank_29.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876577 53226.7 138.241 0.788184 3 0.000213623 271.032 1 temp/skin_blank_29.mzML936 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005759204 588 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876576 41553.2 91.2999 2.30648 5 0.000671387 291.086 1 temp/skin_03_720_UB.mzML588 1 Massbank:PT104550 Cianidanol|trans-3,3',4',5,7-Pentahydroxyflavane|2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-Benzopyran-3,5,7-triol|(+)-Catechin hydrate|Cyanidanol|(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|Cate ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 154-23-4 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005759204 CCMSLIB00010145118 1639 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87656 51283.6 259.624 0.624725 4 0.000183105 293.098 1 temp/bld_plt2_03_720_1.mzML1639 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013646375 2526 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.876555 198235.0 397.841 1.3059 14 0.000854492 654.331 1 temp/derm_000092412.mzML2526 1 CCMSLIB00003135625 898 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876506 63768.8 137.399 1.25809 5 0.000366211 291.086 1 temp/skin_09_360_OF.mzML898 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00003135259 2818 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876506 33751.9 434.721 5.66523 2 0.00119019 210.087 1 temp/skin_03_240_UB.mzML2818 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003139779 107 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876475 642720.0 15.8523 1.00141 5 0.000198364 198.085 1 temp/skin_11_0_OF.mzML107 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00010145118 1279 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876401 78087.5 198.887 1.04121 4 0.000305176 293.098 1 temp/bld_plt2_09_480_1.mzML1279 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2729 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876393 31291.3 422.611 7.40838 2 0.0015564 210.088 1 temp/skin_04_480_UB.mzML2729 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006363238 768 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876378 89264.9 118.891 11.0282 3 0.00215149 195.088 1 temp/skin_09_720_UB.mzML768 1 Caffeine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 195.09 194.08 1.0 O=C1C2=C(N=CN2C)N(C(=O)N1C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1.0 Positive BMDMS-NP 195.09 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:CCMSLIB00006363238 CCMSLIB00006366826 905 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876374 52662.6 138.826 12.2662 6 0.00357056 291.086 1 temp/skin_08_360_FH.mzML905 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00003135259 2804 ccms_peak/raw_data/derm_blk_01_20200812121519.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876369 30861.9 416.193 6.24628 2 0.00131226 210.087 1 temp/derm_blk_01_20200812121519.mzML2804 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1156 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.876334 454339.0 181.798 2.82216 7 0.000793457 281.154 1 temp/skin_10_90_UB.mzML1156 1 CCMSLIB00004694538 440 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876334 52977.7 66.8827 64.6518 6 0.0132599 205.084 1 temp/skin_11_0_OF.mzML440 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00000578590 1043 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876329 220711.0 161.488 0.303748 7 7.62939e-05 251.175 1 temp/skin_02_720_FH.mzML1043 1 MassbankEU:ET080103 LID_251.1754_11.0|Lidocaine N-Oxide|2-(2,6-dimethylanilino)-N,N-diethyl-2-oxoethanamine oxide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 251.175 0.0 1.0 2903-45-9 CC[N+]([O-])(CC)CC(=O)NC1=C(C)C=CC=C1C 1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) 3.0 Positive MASSBANKEU 251.175 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze YDVXPJXUHRROBA-UHFFFAOYSA-N YDVXPJXUHRROBA Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578590 CCMSLIB00005736064 2101 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876301 55327.0 328.262 0.976573 9 0.000274658 281.247 1 temp/skin_08_240_OF.mzML2101 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005738623 2366 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876295 110422.0 373.84 1.2022 7 0.000335693 279.232 1 temp/bld_plt1_trep_07_120_T2.mzML2366 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1315 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.87627 153929.0 201.049 3.58197 6 0.00100708 281.154 1 temp/skin_02_720_UB.mzML1315 1 CCMSLIB00010148019 1903 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876252 102288.0 295.198 0.71139 7 0.000213623 300.29 1 temp/skin_08_1440_FH.mzML1903 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013643816 1159 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.876221 730773.0 180.923 3.14779 7 0.00088501 281.154 1 temp/skin_02_120_OF.mzML1159 1 CCMSLIB00003134732 2332 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876208 95396.6 363.049 2.64231 5 0.000793457 300.29 1 temp/skin_07_90_UB.mzML2332 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 1.0 544310 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) 3.0 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 CCMSLIB00013643816 1282 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.876197 834191.0 198.772 4.01614 8 0.00112915 281.154 1 temp/skin_01_60_OF.mzML1282 1 CCMSLIB00005736064 2477 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876193 187152.0 393.692 3.25524 12 0.000915527 281.248 1 temp/bld_plt2_01_240_1.mzML2477 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00010149160 2237 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87613 181068.0 347.868 0.50823 7 0.000305176 600.468 1 temp/skin_08_480_UB.mzML2237 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010148019 1911 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876123 117028.0 294.526 1.32115 7 0.000396729 300.29 1 temp/skin_08_720_UB.mzML1911 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003140041 133 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876068 33696.5 19.6969 1.78349 7 0.000579834 325.113 1 temp/skin_10_600_OF.mzML133 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00013643816 1174 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.876065 583599.0 181.749 1.73671 7 0.000488281 281.153 1 temp/skin_08_720_FH.mzML1174 1 CCMSLIB00003136025 2040 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876051 68081.8 314.712 3.2092 3 0.000976562 304.3 1 temp/skin_09_480_UB.mzML2040 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00000577909 210 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876024 37810.1 32.5912 6.53661 5 0.00119019 182.081 1 temp/bld_plt2_01_480_1.mzML210 1 L-TYROSINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 182.08 181.074 0.0 60-18-4 6057 O=C(O)C(N)Cc1ccc(O)cc1 InChI=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) 1.0 Positive GNPS-EMBL-MCF 182.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00000577909 CCMSLIB00003135259 2776 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876008 29289.9 427.669 7.84417 2 0.00164795 210.088 1 temp/skin_11_480_FH.mzML2776 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006366909 898 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.876002 51052.0 139.688 12.0565 5 0.00350952 291.086 1 temp/skin_09_480_OF.mzML898 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003142438 386 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875965 123603.0 60.7471 0.337077 3 6.10352e-05 181.072 1 temp/bld_plt1_03_90_1.mzML386 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00003135259 2752 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875962 37286.6 426.773 7.9168 2 0.00166321 210.088 1 temp/skin_09_720_UB.mzML2752 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 408 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875957 67625.6 61.478 1.04121 4 0.000305176 293.098 1 temp/bld_plt2_blk_03.mzML408 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010152594 2153 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875948 85895.5 340.813 0.437279 2 0.00012207 279.159 1 temp/bld_plt1_10_120_1.mzML2153 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013650288 2516 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.875946 90467.9 391.934 0.885179 5 0.000335693 379.238 1 temp/skin_04_30_OF.mzML2516 1 CCMSLIB00000567923 2459 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875909 331238.0 392.178 1.73613 11 0.000488281 281.247 1 temp/bld_plt1_08_240_1.mzML2459 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013643816 1270 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.875907 397154.0 199.269 2.06234 7 0.000579834 281.153 1 temp/skin_07_1440_UB.mzML1270 1 CCMSLIB00003135932 949 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875887 73679.5 150.208 2.8334 6 0.000518799 183.102 1 temp/skin_08_240_OF.mzML949 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010102901 103 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875878 964329.0 15.2102 0.693284 4 0.000137329 198.085 1 temp/skin_07_600_UB.mzML103 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003137324 103 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875829 53666.3 15.7692 1.88249 5 0.000305176 162.113 1 temp/bld_plt1_blk_02.mzML103 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00000207571 1527 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875825 26918.0 238.024 1.42948 2 0.000274658 192.138 1 temp/bld_plt1_10_600_1.mzML1527 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00005464192 298 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875824 25681.7 45.3732 0.435669 5 7.62939e-05 175.119 1 temp/skin_05_120_UB.mzML298 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00013643816 1171 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.875808 1090600.0 180.877 1.9538 7 0.000549316 281.153 1 temp/skin_04_1440_UB.mzML1171 1 CCMSLIB00005736064 2514 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8758 46719.0 393.221 2.60419 10 0.000732422 281.248 1 temp/bld_plt2_trep_10_120_T1.mzML2514 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00010145118 1281 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875789 60800.7 196.785 1.14533 4 0.000335693 293.098 1 temp/bld_plt2_04_90_1.mzML1281 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010149160 2293 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875775 145602.0 348.634 0.101646 7 6.10352e-05 600.468 1 temp/skin_03_480_OF.mzML2293 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010152594 2166 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875765 64319.9 338.693 0.437279 3 0.00012207 279.159 1 temp/derm_000092382.mzML2166 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005731255 1892 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875752 151704.0 294.773 2.38718 10 0.000671387 281.248 1 temp/skin_08_1440_UB.mzML1892 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005884958 348 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875702 126778.0 53.4166 73.4245 6 0.013443 183.099 1 temp/skin_10_240_UB.mzML348 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00010114338 2231 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87569 158150.0 345.596 1.61071 8 0.000427246 265.253 1 temp/skin_07_0_OF.mzML2231 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010114511 2500 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875686 649417.0 396.635 5.55473 18 0.00354004 637.306 1 temp/derm_000092383.mzML2500 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00013650515 973 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.875684 463196.0 147.565 30.5136 5 0.0083313 273.027 1 temp/skin_03_480_OF.mzML973 1 CCMSLIB00005767133 1940 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875674 74002.1 299.555 0.932502 2 0.000213623 229.086 1 temp/skin_10_240_FH.mzML1940 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00005463909 1848 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875626 837799.0 292.778 0.597917 13 0.000213623 357.279 1 temp/bld_plt2_10_720_1.mzML1848 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00010148019 1914 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875594 176834.0 293.733 0.101627 7 3.05176e-05 300.29 1 temp/skin_03_60_FH.mzML1914 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003135508 133 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875592 58633.2 19.3713 0.59315 6 0.000213623 360.15 1 temp/skin_07_240_UB.mzML133 1 Spectral Match to Lactulose from NIST14 ESI QqQ Isolated Data from Chris Turck Data deposited by fevargas M+NH4 360.15 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135508 CCMSLIB00010150835 162 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875569 72257.3 24.7721 0.734981 3 0.00012207 166.086 1 temp/derm_000092423.mzML162 1 L-phenylalanine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 166.086 165.079 1.0 N[C@@H](Cc1ccccc1)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""" COLNVLDHVKWLRT-QMMMGPOBSA-N 3.0 Positive MCE-DRUG 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010150835 CCMSLIB00003138424 1985 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875522 29251.6 313.576 29.7864 3 0.00906372 304.3 1 temp/bld_plt2_07_480_1.mzML1985 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010150325 2405 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875515 988688.0 372.991 0.0 12 0.0 326.305 1 temp/skin_10_600_OF.mzML2405 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00013650515 929 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.875497 229343.0 145.776 31.1842 5 0.0085144 273.027 1 temp/skin_09_90_UB.mzML929 1 CCMSLIB00010114338 2251 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87547 30318.1 349.133 1.84081 8 0.000488281 265.253 1 temp/skin_02_600_FH.mzML2251 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003136765 2647 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875439 93123.0 414.242 0.861887 11 0.000244141 283.263 1 temp/skin_02_0_UB.mzML2647 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010145118 100 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87543 254487.0 15.005 0.624725 6 0.000183105 293.098 1 temp/bld_plt2_trep_10_120_T2.mzML100 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136025 2027 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875399 75689.2 313.635 3.91121 3 0.00119019 304.3 1 temp/skin_07_0_OF.mzML2027 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003137324 214 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875397 23404.0 32.996 2.35311 5 0.00038147 162.113 1 temp/bld_plt2_10_240_1.mzML214 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00003135932 1852 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875376 58457.6 285.359 4.08343 7 0.000747681 183.102 1 temp/skin_05_0_UB.mzML1852 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1268 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.875369 412646.0 199.235 1.73671 7 0.000488281 281.153 1 temp/skin_07_120_FH.mzML1268 1 CCMSLIB00010151338 2490 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875361 482553.0 381.91 0.0766326 7 3.05176e-05 398.233 1 temp/skin_11_30_UB.mzML2490 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00005738623 2337 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875355 107981.0 373.33 0.109291 8 3.05176e-05 279.232 1 temp/bld_plt2_08_09_1.mzML2337 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006366909 904 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875333 86576.1 139.158 11.8468 5 0.00344849 291.087 1 temp/skin_04_0_UB.mzML904 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003138424 1984 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875318 48687.3 313.557 30.2878 3 0.00921631 304.3 1 temp/bld_plt2_02_30_1.mzML1984 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010145118 1092 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875308 91300.4 166.961 1.45769 4 0.000427246 293.098 1 temp/bld_plt2_09_90_1.mzML1092 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013655151 316 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.875298 72617.7 48.5934 1.88226 6 0.000442505 235.092 1 temp/bld_plt1_07_120_1.mzML316 1 CCMSLIB00006679960 2215 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875293 87154.7 343.176 0.323208 11 9.15527e-05 283.263 1 temp/skin_02_60_UB.mzML2215 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010145118 405 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875268 64039.7 60.8281 1.14533 4 0.000335693 293.098 1 temp/bld_plt2_blk_02.mzML405 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136765 2262 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875266 74775.1 347.885 0.969623 10 0.000274658 283.263 1 temp/skin_04_720_FH.mzML2262 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005738623 2100 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875254 132433.0 320.616 0.218582 8 6.10352e-05 279.232 1 temp/skin_03_120_FH.mzML2100 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010151338 2489 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875241 226060.0 381.442 0.383163 7 0.000152588 398.233 1 temp/skin_11_120_OF.mzML2489 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00000567955 1895 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875218 169039.0 290.713 1.3021 10 0.000366211 281.247 1 temp/skin_10_480_OF.mzML1895 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643816 1295 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.875206 570987.0 199.203 3.47342 8 0.000976562 281.154 1 temp/skin_08_600_UB.mzML1295 1 CCMSLIB00010114511 2512 ccms_peak/raw_data/derm_000092381.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875187 666595.0 394.478 5.17164 20 0.0032959 637.305 1 temp/derm_000092381.mzML2512 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00006366909 887 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875168 46758.3 137.975 12.1613 5 0.00354004 291.086 1 temp/skin_10_720_OF.mzML887 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006366909 609 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875154 77970.9 97.1417 13.4194 5 0.00390625 291.086 1 temp/skin_07_60_FH.mzML609 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003139779 104 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875152 805820.0 15.3697 0.385158 5 7.62939e-05 198.085 1 temp/skin_02_600_OF.mzML104 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00003136956 1860 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875137 164980.0 289.64 3.96285 2 0.00231934 585.271 1 temp/bld_plt2_trep_10_120_T2.mzML1860 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00000223091 676 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875107 50132.2 108.433 2.621 4 0.000762939 291.086 1 temp/skin_10_0_FH.mzML676 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00010148019 1919 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875103 149758.0 293.308 0.203254 7 6.10352e-05 300.29 1 temp/skin_03_600_FH.mzML1919 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013650515 939 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.875102 262083.0 146.833 31.4078 5 0.00857544 273.027 1 temp/skin_07_90_OF.mzML939 1 CCMSLIB00013655151 223 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.875089 72377.1 33.8304 2.85585 6 0.000671387 235.093 1 temp/bld_plt1_trep_09_120_T2.mzML223 1 CCMSLIB00006709940 1959 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875044 113192.0 309.209 2.93443 2 0.000854492 291.196 1 temp/bld_plt2_02_720_1.mzML1959 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00010102901 109 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875027 843887.0 15.8874 0.770315 4 0.000152588 198.085 1 temp/skin_02_240_OF.mzML109 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003136956 1832 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.875004 130243.0 290.026 3.75428 2 0.00219727 585.271 1 temp/bld_plt1_01_0_1.mzML1832 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005883438 519 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874995 66743.8 80.6628 1.35584 2 0.000244141 180.066 1 temp/bld_plt1_05_480_1.mzML519 1 HIPPURATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 180.066 0.0 1.0 495-69-2 OC(=O)CNC(=O)C1=CC=CC=C1 InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) 1.0 Positive GNPS-LIBRARY 180.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883438 CCMSLIB00010114511 2530 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874958 513417.0 396.704 5.07587 18 0.00323486 637.305 1 temp/derm_000092426.mzML2530 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00010113123 2494 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874937 105530.0 388.482 1.78162 5 0.000518799 291.196 1 temp/skin_10_240_OF.mzML2494 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00010148019 1916 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874924 64503.0 294.872 0.304881 8 9.15527e-05 300.29 1 temp/skin_04_360_UB.mzML1916 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003136365 119 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874909 124161.0 17.9049 1.91174 2 0.000732422 383.116 1 temp/bld_plt2_11_360_1.mzML119 1 Spectral Match to .beta.-D-Glucose from NIST14 ESI QQQ Isolated Data from Edlund, McLean, Dorrestein Data deposited by aedlund 2M+Na 383.117 180.063 1.0 492615 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 383.117 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 WQZGKKKJIJFFOK-VFUOTHLCSA-N WQZGKKKJIJFFOK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides|Flavonoids Disaccharides|Flavones|Monosaccharides|Polysaccharides Carbohydrates|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136365 CCMSLIB00000221217 524 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874897 38143.3 80.3888 2.0968 4 0.000610352 291.086 1 temp/skin_03_90_OF.mzML524 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005884958 185 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874875 161666.0 28.0397 84.6757 6 0.0155029 183.102 1 temp/skin_04_30_OF.mzML185 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00000479716 135 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874853 68776.0 20.7343 9.76172 5 0.00146484 150.059 1 temp/bld_plt2_blk_01.mzML135 1 Methionine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 149.21 149.051 1.0 2899-37-8 6137 """InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)""" FFEARJCKVFRZRR-UHFFFAOYSA-N 1.0 Positive GNPS-EMBL-MCF 149.21 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479716 CCMSLIB00003138672 128 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874838 359877.0 18.8957 4.77244 5 0.000778198 163.06 1 temp/skin_09_1440_UB.mzML128 1 Spectral Match to D-(+)-Mannose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 163.061 0.0 1.0 3458284 3.0 Positive GNPS-NIST14-MATCHES 163.061 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138672 CCMSLIB00010152594 2179 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874836 70198.8 341.156 1.42116 2 0.000396729 279.159 1 temp/bld_plt2_03_240_1.mzML2179 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010108593 178 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874822 47129.7 27.3525 3.39929 4 0.000564575 166.087 1 temp/bld_plt1_blk_02.mzML178 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010145118 1098 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874817 66718.1 167.019 1.35357 3 0.000396729 293.098 1 temp/bld_plt2_trep_10_120_T2.mzML1098 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435812 827 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874809 18600.3 127.22 4.92756 2 0.000961304 195.088 1 temp/bld_plt2_03_30_1.mzML827 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00003135294 1254 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874805 153235.0 194.368 3.21048 6 0.000549316 171.102 1 temp/skin_04_240_FH.mzML1254 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00010150325 2395 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874795 452677.0 374.084 0.748197 12 0.000244141 326.306 1 temp/skin_10_90_UB.mzML2395 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00000579756 1523 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874795 49574.8 236.548 2.06481 3 0.000396729 192.138 1 temp/bld_plt2_08_60_1.mzML1523 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00013643816 1267 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.874778 670070.0 199.044 2.06234 8 0.000579834 281.153 1 temp/skin_09_1440_UB.mzML1267 1 CCMSLIB00000567955 1910 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874775 63403.3 292.488 2.27867 8 0.000640869 281.248 1 temp/skin_03_480_UB.mzML1910 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006681219 99 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874774 131305.0 14.7137 1.04561 7 0.000183105 175.119 1 temp/bld_plt2_blk_05.mzML99 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010114511 2518 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874766 448720.0 397.048 4.9801 17 0.00317383 637.305 1 temp/derm_000092453.mzML2518 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00004694538 448 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87475 48562.7 68.2258 64.8006 6 0.0132904 205.084 1 temp/skin_11_360_OF.mzML448 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874742 204384.0 21.519 1.17787 2 0.000305176 259.092 1 temp/skin_11_360_FH.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013650515 925 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.87471 180657.0 143.681 29.5077 5 0.00805664 273.027 1 temp/skin_10_90_FH.mzML925 1 CCMSLIB00010111615 175 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874673 87472.9 26.2513 1.85055 6 0.00038147 206.139 1 temp/skin_04_240_OF.mzML175 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00013643816 1277 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.874639 210597.0 201.522 3.47342 7 0.000976562 281.154 1 temp/skin_01_60_UB.mzML1277 1 CCMSLIB00000221371 104 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874636 903660.0 15.4386 2.13462 4 0.000320435 150.113 1 temp/skin_11_60_OF.mzML104 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00013643816 1165 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.874626 537660.0 181.007 2.27943 7 0.000640869 281.153 1 temp/skin_10_600_FH.mzML1165 1 CCMSLIB00013643816 1179 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.874613 517602.0 180.968 1.9538 7 0.000549316 281.153 1 temp/skin_03_360_FH.mzML1179 1 CCMSLIB00003135625 896 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874606 60253.2 138.739 1.88713 7 0.000549316 291.087 1 temp/skin_08_600_FH.mzML896 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00010108593 157 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874595 86279.3 24.2118 3.0318 4 0.00050354 166.087 1 temp/bld_plt2_blk_01.mzML157 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005731255 1893 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874579 100050.0 290.634 2.38718 9 0.000671387 281.248 1 temp/skin_04_480_UB.mzML1893 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005435779 1079 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874566 83247.6 165.958 4.47721 5 0.00131226 293.098 1 temp/bld_plt2_10_240_1.mzML1079 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003136765 2209 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87456 115275.0 343.574 0.107736 12 3.05176e-05 283.263 1 temp/skin_08_480_OF.mzML2209 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010102901 106 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874556 1257340.0 15.4778 0.385158 4 7.62939e-05 198.085 1 temp/skin_03_600_UB.mzML106 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003136000 309 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874552 36525.2 47.1634 0.259941 5 4.57764e-05 176.103 1 temp/skin_05_120_UB.mzML309 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00005883630 143 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874543 107246.0 21.4604 1.98593 5 0.000335693 169.036 1 temp/bld_plt1_01_360_1.mzML143 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00003136918 1796 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874511 44521.2 276.217 1.27981 4 0.000366211 286.144 1 temp/skin_04_120_OF.mzML1796 1 Spectral Match to Piperine from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H 286.144 285.137 1.0 94622 C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 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+ 3.0 Positive GNPS-NIST14-MATCHES 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136918 CCMSLIB00004694538 434 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874483 44875.5 66.7738 64.8006 5 0.0132904 205.084 1 temp/skin_04_240_FH.mzML434 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00013650515 926 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.874473 179475.0 147.933 30.1783 5 0.00823975 273.027 1 temp/skin_08_30_UB.mzML926 1 CCMSLIB00013643816 1178 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.874468 599341.0 181.223 2.49652 8 0.000701904 281.154 1 temp/skin_07_120_UB.mzML1178 1 CCMSLIB00003136025 2042 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874467 65239.5 313.297 3.40977 3 0.0010376 304.3 1 temp/skin_05_720_OF.mzML2042 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003139536 1482 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874454 128457.0 232.869 0.719884 13 0.000335693 466.316 1 temp/bld_plt1_10_60_1.mzML1482 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00004719735 1334 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874452 112219.0 206.039 0.420101 12 0.000152588 363.217 1 temp/bld_plt1_11_0_1.mzML1334 1 Hydrocortisone ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001965 [M+H]+ 363.217 0.0 1.0 C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719735 CCMSLIB00003135259 2780 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874431 32778.1 436.75 6.97259 2 0.00146484 210.087 1 temp/skin_01_720_OF.mzML2780 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006679780 191 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874387 31020.0 29.0404 0.168538 5 3.05176e-05 181.072 1 temp/bld_plt1_02_600_1.mzML191 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00003138424 2051 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874385 46266.9 318.215 30.2878 3 0.00921631 304.3 1 temp/skin_08_240_FH.mzML2051 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010150578 153 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874381 71722.1 23.1622 0.48965 4 0.000106812 218.139 1 temp/bld_plt2_trep_09_120_T2.mzML153 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00003138424 2022 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874268 52901.9 313.688 29.8867 3 0.00909424 304.3 1 temp/skin_05_240_FH.mzML2022 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010150325 2418 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874258 2393800.0 373.748 0.0935246 12 3.05176e-05 326.305 1 temp/skin_10_360_OF.mzML2418 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00010138900 1656 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874219 232746.0 259.1 0.406611 15 0.000183105 450.322 1 temp/bld_plt2_01_480_1.mzML1656 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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:CCMSLIB00010138900 CCMSLIB00003135498 1007 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874189 92071.1 154.531 1.14533 5 0.000335693 293.098 1 temp/bld_plt2_trep_09_120_T1.mzML1007 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00013654623 1072 ccms_peak/raw_data/skin_blank_30.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.874185 48766.0 158.554 3.16375 7 0.000946045 299.027 1 temp/skin_blank_30.mzML1072 1 CCMSLIB00006682566 330 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874178 35052.3 50.1266 0.173294 5 3.05176e-05 176.103 1 temp/skin_05_600_UB.mzML330 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA032116 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006682566 CCMSLIB00003136765 2247 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874177 514141.0 345.443 0.0 12 0.0 283.263 1 temp/skin_03_1440_OF.mzML2247 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010114542 2618 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874115 47976.0 416.932 1.02765 6 0.000274658 267.268 1 temp/bld_plt1_04_600_1.mzML2618 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00003139542 1165 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874086 27170.5 179.124 1.37167 5 0.000259399 189.112 1 temp/derm_000092420.mzML1165 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00003136956 2708 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874078 94938.1 432.356 2.50286 3 0.00146484 585.27 1 temp/bld_plt2_trep_07_120_T2.mzML2708 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005463880 1835 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874017 87908.9 288.7 0.25625 12 9.15527e-05 357.279 1 temp/bld_plt2_07_0_1.mzML1835 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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) 1.0 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00010145054 214 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.874008 27594.8 33.2774 0.269126 5 4.57764e-05 170.092 1 temp/bld_plt2_01_480_1.mzML214 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00013643816 1273 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873971 195102.0 200.35 3.14779 6 0.00088501 281.154 1 temp/skin_07_60_OF.mzML1273 1 CCMSLIB00005464206 358 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873944 106679.0 55.0081 0.168538 4 3.05176e-05 181.072 1 temp/skin_08_600_UB.mzML358 1 THEOPHYLLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 181.072 180.065 1.0 58-55-9 CN1C2=C(NC=N2)C(=O)N(C)C1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 1.0 Positive GNPS-MSMLS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464206 CCMSLIB00013643816 1196 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873912 915187.0 180.8 3.14779 7 0.00088501 281.154 1 temp/skin_09_360_FH.mzML1196 1 CCMSLIB00013655151 313 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873904 82466.7 48.9083 2.01207 6 0.000473022 235.092 1 temp/bld_plt1_02_480_1.mzML313 1 CCMSLIB00003134529 1282 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873883 95121.5 199.181 1.56181 5 0.000457764 293.098 1 temp/bld_plt2_08_0_1.mzML1282 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00010145118 1373 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873861 60814.2 214.251 1.35357 4 0.000396729 293.098 1 temp/bld_plt2_09_480_1.mzML1373 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010114338 2212 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873851 37034.7 342.886 1.15051 8 0.000305176 265.253 1 temp/skin_07_720_FH.mzML2212 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013655151 217 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.87384 62585.2 32.692 2.85585 7 0.000671387 235.093 1 temp/bld_plt2_11_240_1.mzML217 1 CCMSLIB00006366909 909 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873831 74172.0 138.557 12.6855 5 0.00369263 291.086 1 temp/skin_03_480_UB.mzML909 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013650515 929 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873821 134178.0 144.315 30.8489 5 0.00842285 273.027 1 temp/skin_08_720_FH.mzML929 1 CCMSLIB00003136956 1839 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873809 151834.0 289.344 4.06714 2 0.00238037 585.271 1 temp/bld_plt1_09_120_1.mzML1839 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010145118 1194 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873806 76874.7 182.97 0.728845 4 0.000213623 293.098 1 temp/bld_plt2_04_120_1.mzML1194 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010149160 2151 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873788 61637.9 326.072 0.711522 7 0.000427246 600.469 1 temp/skin_11_480_UB.mzML2151 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013654763 1393 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873762 106659.0 213.995 0.112129 4 3.05176e-05 272.165 1 temp/bld_plt2_11_240_1.mzML1393 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010114338 2171 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873716 32233.7 343.412 0.920407 8 0.000244141 265.253 1 temp/bld_plt1_03_480_1.mzML2171 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006120285 98 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873692 4055410.0 14.5623 0.293293 2 4.57764e-05 156.077 1 temp/skin_10_0_OF.mzML98 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00003135796 991 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873688 32641.8 153.516 0.225195 3 6.10352e-05 271.032 1 temp/bld_plt1_07_120_1.mzML991 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013643816 1153 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873682 380415.0 182.626 2.38798 7 0.000671387 281.154 1 temp/skin_01_60_UB.mzML1153 1 CCMSLIB00010145054 220 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873638 36784.3 33.5027 0.717671 5 0.00012207 170.093 1 temp/bld_plt1_09_600_1.mzML220 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00010149160 2264 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873636 517137.0 348.167 0.203292 11 0.00012207 600.468 1 temp/skin_04_120_OF.mzML2264 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010114338 2209 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873629 74146.1 344.773 1.61071 8 0.000427246 265.253 1 temp/skin_08_1440_UB.mzML2209 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135796 945 ccms_peak/raw_data/skin_blank_12.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873622 63503.7 138.785 0.0 3 0.0 271.032 1 temp/skin_blank_12.mzML945 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005463897 1861 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873588 82438.0 292.66 0.597917 13 0.000213623 357.279 1 temp/bld_plt2_11_60_1.mzML1861 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00000210715 363 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873545 236561.0 54.0291 1.37779 5 0.000228882 166.123 1 temp/skin_07_360_UB.mzML363 1 Massbank:EA275804 Ephedrine|(1R,2S)-2-(methylamino)-1-phenyl-1-propanol ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.123 0.0 1.0 299-42-3 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 3.0 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:CCMSLIB00000210715 CCMSLIB00010145118 1551 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873541 60305.0 243.35 0.208242 3 6.10352e-05 293.098 1 temp/bld_plt2_04_360_1.mzML1551 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005738623 1958 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873511 95598.5 311.718 0.655747 7 0.000183105 279.232 1 temp/bld_plt2_08_360_1.mzML1958 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1301 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873477 698406.0 199.222 3.79906 8 0.00106812 281.154 1 temp/skin_11_600_FH.mzML1301 1 CCMSLIB00010152594 2188 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873476 80637.2 340.663 0.437279 2 0.00012207 279.159 1 temp/derm_000092426.mzML2188 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003139133 1618 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873432 196511.0 254.538 0.644251 11 0.000274658 426.322 1 temp/bld_plt1_07_600_1.mzML1618 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003138468 1814 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873418 218767.0 288.46 0.0854167 13 3.05176e-05 357.279 1 temp/bld_plt1_04_240_1.mzML1814 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1.0 474259 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873417 388078.0 16.7839 0.259593 8 6.10352e-05 235.119 1 temp/skin_03_720_OF.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00000567955 2465 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873416 127260.0 393.216 2.7127 11 0.000762939 281.248 1 temp/bld_plt1_08_30_1.mzML2465 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643816 1174 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873416 499269.0 180.834 2.71361 8 0.000762939 281.154 1 temp/skin_10_720_UB.mzML1174 1 CCMSLIB00006679595 392 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873408 157919.0 60.7132 0.674153 2 0.00012207 181.072 1 temp/bld_plt2_03_30_1.mzML392 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00005883630 139 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87339 232428.0 21.0929 2.0762 5 0.000350952 169.036 1 temp/bld_plt1_04_600_1.mzML139 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00003138424 1993 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873342 56556.9 312.514 28.7835 3 0.00875854 304.3 1 temp/skin_07_0_FH.mzML1993 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013643816 1177 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873331 1690200.0 180.549 2.17089 8 0.000610352 281.153 1 temp/skin_05_480_UB.mzML1177 1 CCMSLIB00013650515 950 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873325 207203.0 146.566 30.8489 5 0.00842285 273.027 1 temp/skin_05_720_OF.mzML950 1 CCMSLIB00004694538 447 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873301 38005.4 68.5448 64.131 4 0.0131531 205.084 1 temp/skin_05_120_OF.mzML447 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00010152594 2261 ccms_peak/raw_data/skin_blank_13.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873301 42385.7 337.228 0.218639 2 6.10352e-05 279.159 1 temp/skin_blank_13.mzML2261 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013646375 2510 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873277 447482.0 396.732 1.3059 16 0.000854492 654.331 1 temp/derm_000092388.mzML2510 1 CCMSLIB00000207579 1550 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873253 44804.9 237.856 1.42948 3 0.000274658 192.138 1 temp/skin_07_120_UB.mzML1550 1 Massbank:EA021309 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207579 CCMSLIB00013643816 1276 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873252 303789.0 199.425 2.71361 7 0.000762939 281.154 1 temp/skin_08_0_FH.mzML1276 1 CCMSLIB00013643816 1293 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873251 243304.0 200.568 3.36488 7 0.000946045 281.154 1 temp/skin_10_600_FH.mzML1293 1 CCMSLIB00013643816 1167 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873247 935372.0 180.78 2.17089 7 0.000610352 281.153 1 temp/skin_05_30_UB.mzML1167 1 CCMSLIB00010151338 2497 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873217 382994.0 382.155 0.30653 8 0.00012207 398.233 1 temp/skin_11_600_OF.mzML2497 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00006366909 624 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873195 65585.4 98.8064 13.4194 5 0.00390625 291.086 1 temp/skin_07_0_FH.mzML624 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013654763 1378 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873173 235806.0 213.651 1.00916 4 0.000274658 272.165 1 temp/bld_plt1_trep_07_120_T2.mzML1378 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013643816 1300 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873157 610370.0 199.211 3.47342 7 0.000976562 281.154 1 temp/skin_04_360_OF.mzML1300 1 CCMSLIB00000567955 1927 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873149 173699.0 291.272 2.7127 10 0.000762939 281.248 1 temp/skin_11_30_FH.mzML1927 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005463897 1756 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873145 67815.3 276.34 0.25625 12 9.15527e-05 357.279 1 temp/bld_plt2_02_30_1.mzML1756 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00013655151 318 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873143 64098.2 49.0934 2.20679 7 0.000518799 235.093 1 temp/bld_plt1_05_240_1.mzML318 1 CCMSLIB00010152594 2177 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873138 72630.0 341.275 1.42116 3 0.000396729 279.159 1 temp/bld_plt2_trep_09_120_T3.mzML2177 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003138556 2340 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873112 80931.5 364.377 1.42278 6 0.000427246 300.289 1 temp/skin_02_60_OF.mzML2340 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00013643816 1280 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873112 389808.0 199.301 3.36488 8 0.000946045 281.154 1 temp/skin_08_60_OF.mzML1280 1 CCMSLIB00013654623 1043 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873109 36688.7 159.865 3.57198 6 0.00106812 299.027 1 temp/bld_plt1_trep_09_120_T2.mzML1043 1 CCMSLIB00005736064 2657 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873095 82922.8 423.987 3.25524 10 0.000915527 281.248 1 temp/bld_plt1_02_0_1.mzML2657 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013652397 2537 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.873091 108225.0 391.595 0.804709 6 0.000305176 379.238 1 temp/skin_05_720_OF.mzML2537 1 CCMSLIB00010148019 1915 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873081 79875.6 294.225 1.32115 7 0.000396729 300.29 1 temp/skin_09_120_UB.mzML1915 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003138424 2033 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873078 73893.4 312.147 29.5858 3 0.00900269 304.3 1 temp/skin_05_360_FH.mzML2033 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00000567955 1851 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873044 61845.1 291.815 1.62762 7 0.000457764 281.247 1 temp/skin_08_90_FH.mzML1851 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136870 2241 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.873012 142258.0 343.69 0.538679 9 0.000152588 283.263 1 temp/skin_11_600_UB.mzML2241 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006680124 1605 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872989 153704.0 254.678 1.2885 14 0.000549316 426.322 1 temp/bld_plt2_10_30_1.mzML1605 1 URSOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037406 M+NH4 426.321 0.0 1.0 C[C@H](CCC(=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/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""" 3.0 positive MONA 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00006680124 CCMSLIB00010133612 1845 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872975 115955.0 284.62 43.4308 2 0.019989 460.269 1 temp/skin_07_720_OF.mzML1845 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010152594 2151 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872972 116588.0 340.221 4.70075 3 0.00131226 279.158 1 temp/bld_plt1_03_480_1.mzML2151 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013643816 1150 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872969 885139.0 180.393 1.84526 6 0.000518799 281.153 1 temp/skin_08_1440_OF.mzML1150 1 CCMSLIB00010152594 2161 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872944 42160.6 338.571 0.218639 2 6.10352e-05 279.159 1 temp/derm_000092416.mzML2161 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000221217 886 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872912 57002.0 140.475 1.25808 4 0.000366211 291.087 1 temp/skin_07_120_FH.mzML886 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013650515 934 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872878 129958.0 142.914 31.1842 6 0.0085144 273.027 1 temp/skin_03_60_FH.mzML934 1 CCMSLIB00013643816 1281 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872865 542036.0 198.962 2.60507 7 0.000732422 281.154 1 temp/skin_02_480_UB.mzML1281 1 CCMSLIB00013647419 2535 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872852 314827.0 397.513 2.23869 13 0.00146484 654.332 1 temp/derm_000092426.mzML2535 1 CCMSLIB00010148019 1934 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872824 180792.0 296.299 0.304881 7 9.15527e-05 300.29 1 temp/skin_05_1440_FH.mzML1934 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013644959 960 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.87282 44707.6 147.557 2.99297 4 0.000946045 316.09 1 temp/bld_plt2_09_0_1.mzML960 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00005731255 1877 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872785 48151.3 293.005 2.06165 8 0.000579834 281.248 1 temp/skin_10_90_UB.mzML1877 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00000221217 897 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872742 47301.7 139.403 2.621 3 0.000762939 291.086 1 temp/skin_07_240_OF.mzML897 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003142438 400 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872725 150744.0 61.6268 0.337077 3 6.10352e-05 181.072 1 temp/bld_plt2_02_120_1.mzML400 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872721 256714.0 16.3186 1.58813 2 0.000579834 365.106 1 temp/skin_04_240_OF.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013650515 912 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872701 126060.0 143.337 31.6313 5 0.00863647 273.027 1 temp/skin_07_30_UB.mzML912 1 CCMSLIB00010108593 166 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872682 64663.4 25.2579 2.0212 3 0.000335693 166.086 1 temp/derm_000092412.mzML166 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010114511 2572 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87267 365231.0 397.602 4.59702 18 0.00292969 637.305 1 temp/derm_000092375.mzML2572 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00000567923 2477 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872661 285997.0 393.491 2.7127 11 0.000762939 281.248 1 temp/bld_plt1_trep_09_120_T1.mzML2477 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013654764 1282 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872638 333740.0 200.492 7.12038 3 0.00172424 242.154 1 temp/bld_plt2_08_360_1.mzML1282 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00010152594 2146 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872631 117026.0 341.186 1.42116 2 0.000396729 279.159 1 temp/bld_plt1_08_600_1.mzML2146 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010135642 1689 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872617 142460.0 257.51 0.203305 11 9.15527e-05 450.321 1 temp/derm_000092454.mzML1689 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00003136025 2159 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872614 44594.5 326.838 2.70776 4 0.000823975 304.3 1 temp/skin_11_240_FH.mzML2159 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013643816 1177 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872601 1164150.0 181.204 1.62817 7 0.000457764 281.153 1 temp/skin_03_1440_OF.mzML1177 1 CCMSLIB00013643816 1148 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872569 850002.0 180.458 1.30253 7 0.000366211 281.153 1 temp/skin_01_90_UB.mzML1148 1 CCMSLIB00006681219 294 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872563 29489.4 44.7933 0.435669 5 7.62939e-05 175.119 1 temp/skin_03_30_UB.mzML294 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003136870 2269 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872554 74854.9 345.835 0.0 9 0.0 283.263 1 temp/skin_11_90_OF.mzML2269 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010145118 1734 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87252 85375.7 272.568 0.520604 3 0.000152588 293.098 1 temp/bld_plt1_09_120_1.mzML1734 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435779 1300 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872496 100418.0 199.763 4.37309 5 0.00128174 293.098 1 temp/bld_plt2_01_30_1.mzML1300 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003139605 192 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872493 38103.3 29.1094 0.674153 7 0.00012207 181.072 1 temp/bld_plt2_trep_09_120_T3.mzML192 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00003135625 885 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872463 58498.5 138.273 0.629043 6 0.000183105 291.086 1 temp/skin_05_480_OF.mzML885 1 Spectral Match to (+)-Catechin from NIST14 ESI Q-TOF Isolated Data from Dorrestein/Knight Data deposited by quinnr M+H 291.086 0.0 1.0 154234 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135625 CCMSLIB00013643816 1177 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872461 525945.0 181.602 1.62817 6 0.000457764 281.153 1 temp/skin_02_360_FH.mzML1177 1 CCMSLIB00005463909 1860 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872418 125093.0 292.345 0.341667 13 0.00012207 357.279 1 temp/bld_plt1_11_1440_1.mzML1860 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00005883630 146 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872394 134992.0 21.6802 1.1735 5 0.000198364 169.036 1 temp/bld_plt2_01_240_1.mzML146 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010139352 1809 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87239 111468.0 285.34 0.881987 3 0.000366211 415.212 1 temp/bld_plt1_05_240_1.mzML1809 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010151338 2486 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872341 836912.0 381.99 0.536428 7 0.000213623 398.233 1 temp/skin_11_600_FH.mzML2486 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00010145118 19 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87231 58898.6 2.96487 0.937087 3 0.000274658 293.098 1 temp/bld_plt1_11_120_1.mzML19 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1290 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872309 755440.0 198.921 3.58197 8 0.00100708 281.154 1 temp/skin_04_720_UB.mzML1290 1 CCMSLIB00013643816 1288 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872298 471293.0 199.73 2.60507 7 0.000732422 281.154 1 temp/skin_10_1440_UB.mzML1288 1 CCMSLIB00003136870 2668 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872274 64046.0 413.148 1.18509 10 0.000335693 283.263 1 temp/skin_04_720_OF.mzML2668 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136765 2580 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872263 1140910.0 412.827 0.969623 12 0.000274658 283.263 1 temp/bld_plt2_10_30_1.mzML2580 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872246 207449.0 15.7908 1.42096 4 0.000518799 365.106 1 temp/skin_02_600_FH.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003136870 2264 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872246 79867.7 346.653 0.754151 9 0.000213623 283.263 1 temp/skin_03_600_FH.mzML2264 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005435561 1380 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872245 132649.0 214.163 3.54651 13 0.00183105 516.299 1 temp/derm_000092383.mzML1380 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 516.297 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 516.297 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435561 CCMSLIB00003138424 2042 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872226 42699.0 315.057 30.4884 3 0.00927734 304.3 1 temp/skin_07_720_OF.mzML2042 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003138556 2390 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872206 100424.0 363.772 2.2358 6 0.000671387 300.29 1 temp/skin_11_1440_UB.mzML2390 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00013654763 1384 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872199 253103.0 213.265 2.13045 4 0.000579834 272.164 1 temp/skin_04_720_FH.mzML1384 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00000567955 2384 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872195 89757.6 364.104 1.84464 9 0.000518799 281.248 1 temp/skin_03_90_UB.mzML2384 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133244 146 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872191 46393.1 21.6723 0.648982 6 0.000152588 235.119 1 temp/skin_07_60_UB.mzML146 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013644959 989 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872183 76083.3 147.991 2.99297 4 0.000946045 316.09 1 temp/bld_plt2_blk_03.mzML989 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00013654763 1387 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872166 305482.0 214.263 0.784903 4 0.000213623 272.165 1 temp/bld_plt1_trep_09_120_T2.mzML1387 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010152594 2288 ccms_peak/raw_data/derm_condition1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872159 63019.8 338.628 0.218639 2 6.10352e-05 279.159 1 temp/derm_condition1.mzML2288 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013643816 1295 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.87214 444799.0 200.04 2.27943 8 0.000640869 281.153 1 temp/skin_01_90_FH.mzML1295 1 CCMSLIB00010140029 157 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872124 110345.0 22.9395 0.45531 4 0.00012207 268.104 1 temp/skin_07_360_OF.mzML157 1 Vidarabine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 268.104 267.097 0.0 Nc1c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2ncn1 """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""" OIRDTQYFTABQOQ-UHTZMRCNSA-N 3.0 Positive MCE-DRUG 268.104 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H13N5O4 OIRDTQYFTABQOQ-UHTZMRCNSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140029 CCMSLIB00013643816 1157 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872099 360015.0 182.301 2.06234 6 0.000579834 281.153 1 temp/skin_04_0_OF.mzML1157 1 CCMSLIB00005877199 1251 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872094 92538.6 192.276 2.55394 3 0.00106812 418.223 1 temp/bld_plt2_02_120_1.mzML1251 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00013654849 2541 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872082 113167.0 390.584 3.05788 4 0.00115967 379.238 1 temp/skin_04_360_OF.mzML2541 1 CCMSLIB00013645344 1567 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.872046 75464.9 237.805 83.5788 6 0.0151367 181.122 1 temp/skin_03_90_UB.mzML1567 1 CCMSLIB00000221217 795 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.872016 46418.4 123.123 1.67744 4 0.000488281 291.087 1 temp/skin_08_720_UB.mzML795 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135796 913 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871992 54787.8 137.033 0.225195 3 6.10352e-05 271.032 1 temp/derm_000092442.mzML913 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013643816 1169 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.871959 565585.0 180.438 2.60507 6 0.000732422 281.154 1 temp/skin_09_120_FH.mzML1169 1 CCMSLIB00013643816 1183 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.87193 1190620.0 181.277 2.82216 7 0.000793457 281.154 1 temp/skin_04_600_FH.mzML1183 1 CCMSLIB00000567923 2440 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871915 167610.0 392.892 3.68928 11 0.0010376 281.248 1 temp/bld_plt2_07_240_1.mzML2440 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010125664 2640 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871907 28668.7 413.792 1.49566 9 0.000396729 265.253 1 temp/skin_02_90_FH.mzML2640 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013643816 1171 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.871904 950869.0 180.827 2.27943 6 0.000640869 281.153 1 temp/skin_10_120_FH.mzML1171 1 CCMSLIB00010145118 1472 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8719 46085.7 229.469 1.77005 3 0.000518799 293.097 1 temp/bld_plt2_07_480_1.mzML1472 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1181 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.871863 494653.0 181.968 1.73671 7 0.000488281 281.153 1 temp/skin_05_360_UB.mzML1181 1 CCMSLIB00010114542 2681 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871828 86585.9 418.189 2.39785 5 0.000640869 267.269 1 temp/bld_plt1_trep_10_120_T3.mzML2681 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00003135259 2678 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871805 28867.9 421.303 6.46417 2 0.00135803 210.087 1 temp/derm_000092426.mzML2678 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00004719177 143 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871771 146249.0 21.0398 1.27102 2 0.000320435 252.109 1 temp/skin_04_120_OF.mzML143 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00013643816 1282 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.871761 340958.0 199.902 3.9076 7 0.00109863 281.154 1 temp/skin_08_120_OF.mzML1282 1 CCMSLIB00006679780 199 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871757 45312.5 29.7262 0.505615 5 9.15527e-05 181.072 1 temp/skin_09_120_UB.mzML199 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00013655151 219 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.871737 59934.0 33.7627 2.20679 6 0.000518799 235.093 1 temp/bld_plt2_04_90_1.mzML219 1 CCMSLIB00010152560 159 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871734 73828.3 23.6424 0.907868 3 0.000228882 252.109 1 temp/skin_09_60_UB.mzML159 1 Cordycepin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 252.109 251.102 1.0 Nc1c2ncn([C@@H]3O[C@H](CO)C[C@H]3O)c2ncn1 """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""" OFEZSBMBBKLLBJ-BAJZRUMYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010152560 CCMSLIB00006675278 148 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871713 588723.0 21.7276 1.53123 2 0.000396729 259.092 1 temp/skin_04_0_UB.mzML148 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010151338 2493 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871711 985347.0 382.398 0.766326 7 0.000305176 398.233 1 temp/skin_11_240_UB.mzML2493 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00005738623 2735 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871701 66920.8 441.294 0.874329 7 0.000244141 279.232 1 temp/bld_plt2_07_240_1.mzML2735 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136765 2595 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871666 215736.0 413.641 0.861887 12 0.000244141 283.263 1 temp/bld_plt1_01_0_1.mzML2595 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010152595 2220 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87165 425577.0 341.876 0.218639 2 6.10352e-05 279.159 1 temp/skin_07_360_OF.mzML2220 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152595 CCMSLIB00010148019 1927 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871647 115051.0 294.873 0.609763 7 0.000183105 300.29 1 temp/skin_04_600_FH.mzML1927 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00006709940 1951 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8716 94287.2 309.475 1.57202 3 0.000457764 291.195 1 temp/bld_plt2_08_09_1.mzML1951 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00013643816 1193 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.871589 1445740.0 179.999 2.9307 7 0.000823975 281.154 1 temp/skin_11_240_FH.mzML1193 1 CCMSLIB00006675278 144 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871585 366688.0 21.4727 1.64901 2 0.000427246 259.092 1 temp/skin_04_360_OF.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003135498 1082 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871566 83268.8 165.93 0.728845 5 0.000213623 293.098 1 temp/bld_plt2_03_1440_1.mzML1082 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00003139384 134 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87155 70461.3 19.8731 1.92567 6 0.00038147 198.097 1 temp/skin_07_120_FH.mzML134 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00000567955 2831 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871545 104525.0 452.288 2.27867 10 0.000640869 281.248 1 temp/bld_plt2_trep_07_120_T2.mzML2831 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010125870 2577 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871543 35278.7 413.501 2.7404 6 0.000732422 267.269 1 temp/bld_plt2_03_720_1.mzML2577 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00005883846 105 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871534 40282.3 16.0751 3.26829 6 0.000595093 182.082 1 temp/bld_plt1_blk_02.mzML105 1 L-TYROSINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883846 CCMSLIB00013643816 1168 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.871516 915809.0 181.186 2.38798 7 0.000671387 281.154 1 temp/skin_03_720_FH.mzML1168 1 CCMSLIB00005883846 139 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871464 148046.0 20.9342 1.50844 7 0.000274658 182.081 1 temp/derm_000092415.mzML139 1 L-TYROSINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883846 CCMSLIB00010125664 2222 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871448 28986.8 344.048 1.72576 8 0.000457764 265.253 1 temp/skin_10_600_OF.mzML2222 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010114511 2579 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871423 284095.0 397.578 5.26741 17 0.00335693 637.305 1 temp/derm_000092454.mzML2579 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00006681219 312 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87142 25393.5 46.9542 0.522803 4 9.15527e-05 175.119 1 temp/skin_01_600_OF.mzML312 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010145118 1382 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871406 65115.9 216.946 0.624725 3 0.000183105 293.098 1 temp/bld_plt1_11_120_1.mzML1382 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010145118 1078 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871397 68012.8 166.11 1.45769 3 0.000427246 293.098 1 temp/bld_plt2_09_0_1.mzML1078 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1185 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.871383 1086940.0 181.155 1.84526 7 0.000518799 281.153 1 temp/skin_05_120_OF.mzML1185 1 CCMSLIB00013643816 1183 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.871373 886924.0 182.111 1.62817 6 0.000457764 281.153 1 temp/skin_05_360_FH.mzML1183 1 CCMSLIB00013643816 1166 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.871266 1089050.0 180.871 2.17089 7 0.000610352 281.153 1 temp/skin_04_120_FH.mzML1166 1 CCMSLIB00005435595 1529 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871256 90021.0 238.683 2.69495 11 0.00125122 464.283 1 temp/bld_plt2_01_480_1.mzML1529 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00003135932 1131 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871232 218099.0 176.549 2.8334 6 0.000518799 183.102 1 temp/skin_09_600_UB.mzML1131 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2362 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871223 44511.1 371.766 1.09291 6 0.000305176 279.232 1 temp/bld_plt2_trep_09_120_T2.mzML2362 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135735 1616 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87122 150227.0 254.044 0.343605 15 0.00012207 355.263 1 temp/bld_plt2_07_480_1.mzML1616 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-3H2O 355.263 408.288 1.0 81254 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 3.0 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:CCMSLIB00003135735 CCMSLIB00003139945 1601 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871204 370783.0 254.094 2.12567 14 0.000793457 373.274 1 temp/bld_plt2_10_30_1.mzML1601 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00013643816 1152 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.8712 609954.0 181.432 1.51962 6 0.000427246 281.153 1 temp/skin_02_120_UB.mzML1152 1 CCMSLIB00003136528 2433 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871184 63779.8 386.659 1.81365 9 0.000488281 269.227 1 temp/bld_plt2_04_360_1.mzML2433 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00010149160 2234 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871122 229852.0 348.515 0.203292 7 0.00012207 600.468 1 temp/skin_08_60_UB.mzML2234 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013643816 1165 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.871102 1121330.0 180.436 2.38798 7 0.000671387 281.154 1 temp/skin_04_720_OF.mzML1165 1 CCMSLIB00003060632 1022 ccms_peak/raw_data/derm_000092443.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871096 22450.2 153.948 0.562988 2 0.000152588 271.032 1 temp/derm_000092443.mzML1022 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00010145118 1297 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87109 67411.7 198.013 1.14533 4 0.000335693 293.098 1 temp/bld_plt2_05_90_1.mzML1297 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136765 2219 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.871072 94857.7 343.9 0.215472 12 6.10352e-05 283.263 1 temp/skin_10_720_OF.mzML2219 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013643816 1308 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.871071 692211.0 199.398 3.03924 8 0.000854492 281.154 1 temp/skin_11_1440_OF.mzML1308 1 CCMSLIB00003137324 218 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87105 28171.5 33.1957 2.44723 5 0.000396729 162.113 1 temp/bld_plt2_04_1440_1.mzML218 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00013643816 1317 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.871038 532604.0 199.783 3.36488 8 0.000946045 281.154 1 temp/skin_11_480_OF.mzML1317 1 CCMSLIB00013643816 1300 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.871028 647882.0 199.247 2.82216 8 0.000793457 281.154 1 temp/skin_11_90_UB.mzML1300 1 CCMSLIB00013654763 1372 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.871011 231891.0 213.266 0.672774 4 0.000183105 272.165 1 temp/bld_plt2_10_90_1.mzML1372 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010145118 1584 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870993 94467.0 248.814 0.520604 4 0.000152588 293.098 1 temp/bld_plt1_04_600_1.mzML1584 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435780 287 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870974 72849.6 43.7373 2.42142 7 0.000762939 315.08 1 temp/bld_plt1_11_120_1.mzML287 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010151338 2503 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87097 500176.0 381.056 1.60928 8 0.000640869 398.233 1 temp/skin_11_240_FH.mzML2503 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00006366412 471 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870938 30438.4 73.4591 13.2097 3 0.00384521 291.086 1 temp/skin_09_90_FH.mzML471 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005464206 389 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87093 182255.0 59.8037 0.926961 3 0.000167847 181.072 1 temp/bld_plt2_trep_10_120_T3.mzML389 1 THEOPHYLLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 181.072 180.065 1.0 58-55-9 CN1C2=C(NC=N2)C(=O)N(C)C1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 1.0 Positive GNPS-MSMLS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464206 CCMSLIB00013650515 955 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.870928 165446.0 147.756 29.6194 6 0.00808716 273.027 1 temp/skin_05_120_FH.mzML955 1 CCMSLIB00010145118 1776 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870915 56716.2 277.663 0.312362 4 9.15527e-05 293.098 1 temp/bld_plt1_02_90_1.mzML1776 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013655151 217 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.8709 71051.9 32.9126 2.01207 6 0.000473022 235.092 1 temp/bld_plt2_05_90_1.mzML217 1 CCMSLIB00013650515 958 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.870887 169754.0 145.187 30.5136 6 0.0083313 273.027 1 temp/skin_03_120_FH.mzML958 1 CCMSLIB00003136870 2194 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870886 88258.0 342.824 1.72377 9 0.000488281 283.263 1 temp/bld_plt2_09_720_1.mzML2194 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010139352 1822 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870885 134309.0 285.004 1.61698 2 0.000671387 415.212 1 temp/bld_plt2_08_60_1.mzML1822 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00000221713 304 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870877 44366.9 45.8269 5.83793 5 0.00102234 175.119 1 temp/skin_03_360_UB.mzML304 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00010133244 134 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870872 52601.0 19.8607 0.0 7 0.0 235.119 1 temp/skin_09_1440_UB.mzML134 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135932 1667 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870864 52838.1 255.982 3.75009 6 0.000686646 183.102 1 temp/skin_04_120_OF.mzML1667 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003139945 1620 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870823 199252.0 254.654 2.37094 13 0.00088501 373.274 1 temp/bld_plt1_09_1440_1.mzML1620 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00003136870 2175 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870815 74470.1 343.257 2.15472 10 0.000610352 283.264 1 temp/bld_plt2_05_0_1.mzML2175 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010152594 2145 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870775 54291.3 338.81 0.437279 2 0.00012207 279.159 1 temp/derm_000092407.mzML2145 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135796 991 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870741 40395.0 154.385 0.112598 3 3.05176e-05 271.032 1 temp/bld_plt1_10_360_1.mzML991 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010102901 106 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870731 538807.0 15.7648 0.539221 4 0.000106812 198.085 1 temp/skin_08_360_FH.mzML106 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003135796 997 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870704 37093.1 153.289 0.225195 5 6.10352e-05 271.032 1 temp/bld_plt1_05_240_1.mzML997 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005738623 2099 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870689 69325.3 321.97 0.765038 7 0.000213623 279.232 1 temp/skin_01_480_OF.mzML2099 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2683 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870631 36726.9 421.63 6.17365 3 0.001297 210.087 1 temp/derm_000092428.mzML2683 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2234 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870622 74622.2 345.231 0.323208 9 9.15527e-05 283.263 1 temp/skin_02_600_UB.mzML2234 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013654623 1044 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.870618 44036.7 159.662 3.57198 6 0.00106812 299.027 1 temp/bld_plt2_03_1440_1.mzML1044 1 CCMSLIB00003138334 1632 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870588 119924.0 254.602 0.429501 11 0.000183105 426.321 1 temp/derm_000092451.mzML1632 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from PDorrestein Data deposited by amelnik M+NH4 426.321 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138334 CCMSLIB00003136870 2162 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870586 81162.8 344.215 2.58566 10 0.000732422 283.264 1 temp/bld_plt1_02_0_1.mzML2162 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136956 1830 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870584 161066.0 288.831 3.54571 2 0.0020752 585.271 1 temp/bld_plt2_04_0_1.mzML1830 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013643816 1308 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.870563 923969.0 199.665 2.17089 7 0.000610352 281.153 1 temp/skin_03_360_UB.mzML1308 1 CCMSLIB00013645344 1562 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.870531 101562.0 237.426 84.1686 6 0.0152435 181.122 1 temp/skin_03_360_OF.mzML1562 1 CCMSLIB00003136870 2220 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870525 84174.8 345.601 0.754151 10 0.000213623 283.263 1 temp/skin_05_480_OF.mzML2220 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013654763 1375 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.870516 88953.4 213.93 0.112129 4 3.05176e-05 272.165 1 temp/bld_plt2_01_240_1.mzML1375 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870505 219888.0 21.6165 0.942293 2 0.000244141 259.092 1 temp/skin_11_30_UB.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005883947 455 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870482 44938.6 69.5343 63.387 5 0.0130005 205.084 1 temp/skin_11_60_OF.mzML455 1 D-TRYPTOPHAN - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883947 CCMSLIB00000567955 2201 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870461 159509.0 354.106 0.759557 7 0.000213623 281.247 1 temp/bld_plt1_10_0_1.mzML2201 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005463880 1833 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870454 300634.0 288.752 0.0854167 14 3.05176e-05 357.279 1 temp/bld_plt2_07_480_1.mzML1833 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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) 1.0 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00010152594 2248 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870423 82291.2 340.294 0.0 2 0.0 279.159 1 temp/bld_plt1_blk_03.mzML2248 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013650515 935 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.870417 203640.0 146.014 30.2901 5 0.00827026 273.027 1 temp/skin_08_240_FH.mzML935 1 CCMSLIB00010151338 2491 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870414 786871.0 381.357 1.83918 7 0.000732422 398.233 1 temp/skin_11_480_FH.mzML2491 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00003142438 399 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870411 74052.4 61.3848 0.842692 3 0.000152588 181.072 1 temp/bld_plt2_03_1440_1.mzML399 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00010102901 105 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870403 718387.0 15.6398 0.0 4 0.0 198.085 1 temp/skin_04_0_FH.mzML105 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00013643816 1153 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.870395 1319760.0 181.508 2.71361 7 0.000762939 281.154 1 temp/skin_01_600_UB.mzML1153 1 CCMSLIB00003135796 905 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.87039 58719.0 137.052 0.337793 3 9.15527e-05 271.032 1 temp/derm_000092376.mzML905 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010150835 163 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870383 78937.5 24.9951 1.28622 4 0.000213623 166.086 1 temp/derm_000092383.mzML163 1 L-phenylalanine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 166.086 165.079 1.0 N[C@@H](Cc1ccccc1)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""" COLNVLDHVKWLRT-QMMMGPOBSA-N 3.0 Positive MCE-DRUG 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010150835 CCMSLIB00003136956 1844 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870352 188906.0 289.47 3.54571 3 0.0020752 585.271 1 temp/bld_plt1_trep_09_120_T1.mzML1844 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00000205815 259 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870337 264255.0 40.2355 1.37809 3 0.000228882 166.086 1 temp/bld_plt1_02_600_1.mzML259 1 Massbank:CE000280 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205815 CCMSLIB00003135796 1016 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870328 43102.7 155.581 0.112598 3 3.05176e-05 271.032 1 temp/bld_plt1_09_360_1.mzML1016 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003136870 2173 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870328 58705.2 343.233 1.61604 9 0.000457764 283.263 1 temp/bld_plt2_11_60_1.mzML2173 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003139779 104 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870328 1065090.0 15.2829 0.462189 5 9.15527e-05 198.085 1 temp/skin_09_90_OF_20200811221253.mzML104 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00010149160 2260 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870315 100116.0 348.216 0.203292 7 0.00012207 600.468 1 temp/skin_09_0_FH.mzML2260 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010139352 1781 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870291 130704.0 285.141 1.39648 2 0.000579834 415.212 1 temp/bld_plt1_10_0_1.mzML1781 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135932 1677 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870257 76092.8 256.589 4.0001 7 0.000732422 183.102 1 temp/skin_04_600_OF.mzML1677 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1194 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.870251 566429.0 183.724 2.60507 7 0.000732422 281.154 1 temp/skin_09_720_FH.mzML1194 1 CCMSLIB00013650515 941 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.870251 165499.0 144.413 29.5077 6 0.00805664 273.027 1 temp/skin_05_1440_FH.mzML941 1 CCMSLIB00003136956 1815 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870247 143783.0 288.837 4.06714 2 0.00238037 585.271 1 temp/bld_plt1_09_60_1.mzML1815 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003136870 2654 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870229 82501.3 414.47 0.323208 10 9.15527e-05 283.263 1 temp/skin_08_720_FH.mzML2654 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006366909 465 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870223 44390.6 72.5003 13.6291 5 0.00396729 291.086 1 temp/skin_11_360_FH.mzML465 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005738623 2073 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870203 89762.0 323.302 0.655747 7 0.000183105 279.232 1 temp/skin_01_360_UB.mzML2073 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1276 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.870175 574556.0 199.346 2.38798 7 0.000671387 281.154 1 temp/skin_07_1440_OF.mzML1276 1 CCMSLIB00010114338 2688 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870147 28514.2 415.666 1.95586 7 0.000518799 265.252 1 temp/skin_03_240_OF.mzML2688 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003136574 1621 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870139 163427.0 253.664 0.163513 14 6.10352e-05 373.274 1 temp/derm_000092431.mzML1621 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 373.274 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.274 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136574 CCMSLIB00013643816 1321 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.870089 837041.0 198.784 2.71361 8 0.000762939 281.154 1 temp/skin_11_480_UB.mzML1321 1 CCMSLIB00005726321 1357 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870039 335491.0 210.122 1.82663 3 0.000305176 167.07 1 temp/skin_04_240_FH.mzML1357 1 Massbank:UF423301 Ethylparaben|4-Hydroxybenzoate-ethyl ESI Hybrid FT Isolated Massbank Massbank M+H 167.07 0.0 1.0 121-58-4 CCOC(=O)C1=CC=C(O)C=C1 1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 Positive MASSBANK 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726321 CCMSLIB00003139005 208 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870036 46912.4 31.1539 0.589884 5 0.000106812 181.072 1 temp/skin_08_360_FH.mzML208 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00013654421 1325 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.870035 175279.0 207.544 1.83211 5 0.000518799 283.169 1 temp/skin_07_90_FH.mzML1325 1 CCMSLIB00003136025 2052 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870012 63385.7 314.258 3.2092 3 0.000976562 304.3 1 temp/skin_10_360_FH.mzML2052 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013643816 1300 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.870009 897719.0 198.645 3.79906 8 0.00106812 281.154 1 temp/skin_11_600_UB.mzML1300 1 CCMSLIB00010152594 2253 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.870009 77730.9 338.883 0.218639 3 6.10352e-05 279.159 1 temp/bld_plt2_blk_04.mzML2253 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005738623 2351 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869982 58385.2 372.267 0.98362 7 0.000274658 279.232 1 temp/bld_plt1_11_480_1.mzML2351 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2967 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869969 47174.9 467.84 6.5368 2 0.00137329 210.087 1 temp/derm_000092447.mzML2967 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 1928 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869959 153957.0 291.716 3.25524 10 0.000915527 281.248 1 temp/skin_11_480_UB.mzML1928 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013654623 1078 ccms_peak/raw_data/skin_blank_15.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869915 39777.2 158.677 2.75553 6 0.000823975 299.027 1 temp/skin_blank_15.mzML1078 1 CCMSLIB00003139371 149 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869906 20884.4 21.9766 2.33878 5 0.000350952 150.058 1 temp/skin_09_90_FH.mzML149 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 1.0 63683 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 3.0 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 CCMSLIB00010151338 2497 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869878 431075.0 382.302 0.919591 7 0.000366211 398.233 1 temp/skin_11_720_UB.mzML2497 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00005738623 2355 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869848 63639.9 373.262 0.874329 7 0.000244141 279.232 1 temp/bld_plt1_10_600_1.mzML2355 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1168 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.86984 762390.0 180.91 2.17089 7 0.000610352 281.153 1 temp/skin_02_600_UB.mzML1168 1 CCMSLIB00010139352 1826 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869839 105273.0 285.232 1.10248 2 0.000457764 415.212 1 temp/bld_plt2_03_1440_1.mzML1826 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135259 2521 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869828 27523.5 401.601 7.04522 2 0.0014801 210.087 1 temp/bld_plt1_05_240_1.mzML2521 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 3046 ccms_peak/raw_data/derm_condition2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8698 53990.9 454.295 6.46417 2 0.00135803 210.087 1 temp/derm_condition2.mzML3046 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1290 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869763 314649.0 199.747 2.9307 8 0.000823975 281.154 1 temp/skin_07_600_UB.mzML1290 1 CCMSLIB00010145118 1088 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869757 61983.3 166.727 1.14533 3 0.000335693 293.098 1 temp/bld_plt2_trep_09_120_T3.mzML1088 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1167 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869717 535957.0 181.799 2.06234 8 0.000579834 281.153 1 temp/skin_10_1440_FH.mzML1167 1 CCMSLIB00013646381 2510 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869716 268618.0 397.456 1.21262 16 0.000793457 654.331 1 temp/derm_000092385.mzML2510 1 CCMSLIB00000567923 2831 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869712 169130.0 452.919 2.27867 11 0.000640869 281.248 1 temp/bld_plt2_09_480_1.mzML2831 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010151338 2491 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8697 1086760.0 381.091 0.842958 8 0.000335693 398.233 1 temp/skin_11_1440_OF.mzML2491 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00003135796 918 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869698 69527.4 137.651 0.225195 3 6.10352e-05 271.032 1 temp/derm_000092447.mzML918 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013643816 1297 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869695 602124.0 199.482 1.9538 8 0.000549316 281.153 1 temp/skin_10_480_OF.mzML1297 1 CCMSLIB00010129864 2030 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869655 54117.0 313.858 1.70232 4 0.000701904 412.322 1 temp/skin_09_30_OF.mzML2030 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00005435515 1481 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86964 134842.0 232.878 1.20568 12 0.000518799 430.296 1 temp/bld_plt2_10_720_1.mzML1481 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00013643970 2531 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869637 236928.0 396.693 0.186557 14 0.00012207 654.332 1 temp/derm_000092380.mzML2531 1 CCMSLIB00013643816 1171 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869619 689972.0 181.398 1.08544 7 0.000305176 281.153 1 temp/skin_05_30_FH.mzML1171 1 CCMSLIB00013643816 1188 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869618 978813.0 181.687 1.73671 7 0.000488281 281.153 1 temp/skin_03_120_OF.mzML1188 1 CCMSLIB00010148019 1910 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86961 96771.0 294.144 0.406509 7 0.00012207 300.29 1 temp/skin_05_360_FH.mzML1910 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013643816 1177 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.8696 593139.0 183.192 2.60507 7 0.000732422 281.154 1 temp/skin_02_60_FH.mzML1177 1 CCMSLIB00010145118 1373 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869533 64063.9 211.928 0.0 3 0.0 293.098 1 temp/bld_plt2_04_90_1.mzML1373 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136528 2450 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86953 97767.6 389.006 1.7003 10 0.000457764 269.226 1 temp/bld_plt1_03_480_1.mzML2450 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00005464034 158 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869516 48569.7 22.7592 1.60559 6 0.000244141 152.057 1 temp/skin_07_120_UB.mzML158 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00003135796 1018 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869474 32826.0 152.543 0.112598 3 3.05176e-05 271.032 1 temp/derm_000092448.mzML1018 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013643816 1172 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869389 701385.0 181.471 2.27943 7 0.000640869 281.153 1 temp/skin_05_60_FH.mzML1172 1 CCMSLIB00005884958 340 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869375 119705.0 53.9191 73.4245 6 0.013443 183.099 1 temp/skin_08_30_UB.mzML340 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00013643816 1304 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.86933 182882.0 201.19 3.36488 8 0.000946045 281.154 1 temp/skin_04_720_FH.mzML1304 1 CCMSLIB00010149160 2127 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869309 84474.0 326.337 1.01646 8 0.000610352 600.468 1 temp/skin_04_90_FH.mzML2127 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003137324 213 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869297 22264.8 32.7119 1.41187 5 0.000228882 162.113 1 temp/bld_plt2_07_240_1.mzML213 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00003136765 2616 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86922 88910.8 412.98 1.72377 11 0.000488281 283.263 1 temp/bld_plt1_11_0_1.mzML2616 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013643816 1162 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869211 530465.0 181.347 2.17089 7 0.000610352 281.153 1 temp/skin_09_600_UB.mzML1162 1 CCMSLIB00000221217 674 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869207 46834.5 101.659 2.621 4 0.000762939 291.086 1 temp/skin_03_1440_UB.mzML674 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010151338 2482 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869205 387418.0 380.525 0.153265 7 6.10352e-05 398.233 1 temp/skin_11_0_UB.mzML2482 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00003136870 2250 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869175 97331.1 344.416 0.646415 9 0.000183105 283.263 1 temp/skin_11_600_FH.mzML2250 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005731255 1907 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869172 127064.0 295.814 1.84464 9 0.000518799 281.248 1 temp/skin_10_600_OF.mzML1907 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00006675278 150 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869167 634952.0 21.7769 1.88459 2 0.000488281 259.092 1 temp/skin_03_0_UB.mzML150 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010139980 280 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869156 66148.1 42.9832 1.19037 4 0.000244141 205.097 1 temp/bld_plt2_04_1440_1.mzML280 1 D-Tryptophan ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 205.097 204.09 1.0 N[C@H](Cc1c[nH]c2ccccc12)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""" QIVBCDIJIAJPQS-SECBINFHSA-N 3.0 Positive MCE-DRUG 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010139980 CCMSLIB00000221371 227 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869155 35229.5 34.107 2.84616 4 0.000427246 150.113 1 temp/skin_10_600_FH.mzML227 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010129864 2056 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869143 75292.6 315.069 2.22042 5 0.000915527 412.322 1 temp/skin_09_360_OF.mzML2056 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00000223091 715 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869109 49160.7 112.424 3.04036 4 0.00088501 291.086 1 temp/skin_07_360_FH.mzML715 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013643816 1289 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869106 456778.0 199.124 2.17089 7 0.000610352 281.153 1 temp/skin_02_720_FH.mzML1289 1 CCMSLIB00006681219 300 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869084 47877.7 45.2715 0.435669 6 7.62939e-05 175.119 1 temp/skin_11_360_OF.mzML300 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00006678666 477 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86908 39253.7 72.8387 1.41356 4 0.000289917 205.097 1 temp/bld_plt1_09_360_1.mzML477 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00013643816 1167 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869078 798011.0 181.171 2.9307 7 0.000823975 281.154 1 temp/skin_08_30_OF.mzML1167 1 CCMSLIB00010125870 2709 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869078 63320.8 412.884 2.0553 6 0.000549316 267.269 1 temp/bld_plt2_blk_01.mzML2709 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00013650515 952 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869076 126609.0 148.6 30.6254 5 0.00836182 273.027 1 temp/skin_07_0_OF.mzML952 1 CCMSLIB00013650515 965 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869074 247609.0 148.72 31.0725 5 0.00848389 273.027 1 temp/bld_plt2_01_480_1.mzML965 1 CCMSLIB00013643816 1190 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869058 573038.0 181.231 2.49652 7 0.000701904 281.154 1 temp/skin_03_0_UB.mzML1190 1 CCMSLIB00013643816 1160 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869055 883000.0 181.311 2.06234 7 0.000579834 281.153 1 temp/skin_08_120_FH.mzML1160 1 CCMSLIB00003142438 390 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869046 97695.6 60.6124 1.01123 3 0.000183105 181.072 1 temp/bld_plt1_07_240_1.mzML390 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00003136765 2593 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.869035 453542.0 413.568 1.40057 12 0.000396729 283.263 1 temp/bld_plt2_trep_07_120_T2.mzML2593 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013650515 954 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.869021 224192.0 147.212 31.0725 5 0.00848389 273.027 1 temp/skin_05_90_FH.mzML954 1 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868999 205532.0 16.1231 1.08661 2 0.000396729 365.105 1 temp/skin_01_1440_OF.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005464206 398 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868986 123102.0 60.5692 0.252808 3 4.57764e-05 181.072 1 temp/bld_plt1_03_360_1.mzML398 1 THEOPHYLLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 181.072 180.065 1.0 58-55-9 CN1C2=C(NC=N2)C(=O)N(C)C1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 1.0 Positive GNPS-MSMLS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464206 CCMSLIB00000221217 338 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868983 60780.6 51.1377 2.41132 4 0.000701904 291.086 1 temp/skin_09_90_OF_20200811221253.mzML338 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013643816 1191 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868969 951209.0 180.049 2.82216 7 0.000793457 281.154 1 temp/skin_11_0_FH.mzML1191 1 CCMSLIB00010133244 111 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868964 760987.0 16.2736 0.454287 8 0.000106812 235.119 1 temp/skin_05_720_UB.mzML111 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005435780 225 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868959 75171.4 33.8901 2.32457 7 0.000732422 315.08 1 temp/bld_plt1_10_0_1.mzML225 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013643816 1179 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868959 903715.0 181.386 1.30253 6 0.000366211 281.153 1 temp/skin_04_60_FH.mzML1179 1 CCMSLIB00005738623 2965 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868919 59200.7 472.24 0.98362 6 0.000274658 279.232 1 temp/bld_plt2_08_0_1.mzML2965 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1274 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868888 307664.0 199.503 3.58197 8 0.00100708 281.154 1 temp/skin_10_0_UB.mzML1274 1 CCMSLIB00005735992 1786 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868881 274320.0 273.095 46.7573 3 0.0152893 327.008 1 temp/skin_03_90_OF.mzML1786 1 Massbank:EQ332002 Niclosamide|5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide ESI Hybrid FT Isolated Massbank Massbank M+H 326.993 0.0 1.0 50-65-7 C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O 1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) 3.0 Positive MASSBANK 326.993 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RJMUSRYZPJIFPJ-UHFFFAOYSA-N RJMUSRYZPJIFPJ Benzenoids Benzene and substituted derivatives Anilides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005735992 CCMSLIB00010152594 2305 ccms_peak/raw_data/diphen_calcurve_blk_6.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868871 65846.6 340.2 0.10932 2 3.05176e-05 279.159 1 temp/diphen_calcurve_blk_6.mzML2305 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013654764 1300 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868815 412440.0 200.664 8.00255 4 0.00193787 242.154 1 temp/skin_08_600_FH.mzML1300 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00010133612 1830 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868796 261725.0 284.061 43.2319 2 0.0198975 460.269 1 temp/skin_07_0_OF.mzML1830 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010150325 2404 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868792 1497400.0 373.876 0.374098 12 0.00012207 326.305 1 temp/skin_10_30_OF.mzML2404 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00000567923 2511 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868768 43242.8 393.144 2.92972 10 0.000823975 281.248 1 temp/bld_plt2_09_720_1.mzML2511 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013643816 1190 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868762 806210.0 181.792 1.84526 6 0.000518799 281.153 1 temp/skin_03_240_OF.mzML1190 1 CCMSLIB00005883947 445 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868758 30577.6 67.8276 64.503 5 0.0132294 205.084 1 temp/skin_11_90_OF.mzML445 1 D-TRYPTOPHAN - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883947 CCMSLIB00013643816 1142 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868737 755627.0 180.856 2.17089 6 0.000610352 281.153 1 temp/skin_01_1440_FH.mzML1142 1 CCMSLIB00003136870 2669 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86873 108145.0 412.875 0.646415 10 0.000183105 283.263 1 temp/skin_05_600_FH.mzML2669 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643816 1299 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868727 706546.0 199.39 3.58197 8 0.00100708 281.154 1 temp/skin_04_480_UB.mzML1299 1 CCMSLIB00005436240 111 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868717 279793.0 16.4842 1.83889 2 0.000671387 365.106 1 temp/skin_01_360_UB.mzML111 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010140775 2126 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868708 40748.4 323.896 0.204692 2 6.10352e-05 298.18 1 temp/skin_11_240_UB.mzML2126 1 ibuprofen piconol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 298.18 297.173 1.0 CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 """InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3""" ACEWLPOYLGNNHV-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 298.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H23NO2 ACEWLPOYLGNNHV-UHFFFAOYSA-N ACEWLPOYLGNNHV Lipids and lipid-like molecules Prenol lipids Monoterpenoids Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140775 CCMSLIB00013643816 1289 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868689 400986.0 199.638 2.60507 7 0.000732422 281.154 1 temp/skin_10_30_FH.mzML1289 1 CCMSLIB00005435594 1474 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868685 215462.0 232.792 1.45535 14 0.000701904 482.294 1 temp/derm_000092430.mzML1474 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.293 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 482.293 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:CCMSLIB00005435594 CCMSLIB00006366743 668 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868675 42801.1 103.7 13.1049 4 0.0038147 291.086 1 temp/skin_10_480_OF.mzML668 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00003138672 136 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868665 152268.0 19.8757 5.3339 5 0.000869751 163.06 1 temp/skin_08_90_OF.mzML136 1 Spectral Match to D-(+)-Mannose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 163.061 0.0 1.0 3458284 3.0 Positive GNPS-NIST14-MATCHES 163.061 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138672 CCMSLIB00013643816 1140 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868655 671957.0 180.953 1.62817 6 0.000457764 281.153 1 temp/skin_01_240_FH.mzML1140 1 CCMSLIB00006681690 313 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868649 36018.0 48.4503 0.259941 5 4.57764e-05 176.103 1 temp/skin_05_60_UB.mzML313 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00005883630 142 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868628 76160.2 21.5906 1.89566 5 0.000320435 169.036 1 temp/bld_plt2_trep_09_120_T2.mzML142 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00013655151 400 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868576 39965.8 62.951 2.20679 6 0.000518799 235.093 1 temp/bld_plt1_01_0_1.mzML400 1 CCMSLIB00003134529 1622 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868557 82576.4 257.869 0.416483 5 0.00012207 293.098 1 temp/bld_plt1_01_120_1.mzML1622 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00013643816 1170 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868552 492254.0 181.466 1.62817 7 0.000457764 281.153 1 temp/skin_07_600_UB.mzML1170 1 CCMSLIB00013643816 1293 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868547 909464.0 198.855 3.79906 8 0.00106812 281.154 1 temp/skin_09_720_UB.mzML1293 1 CCMSLIB00000577909 218 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868541 31351.7 33.3248 1.42465 5 0.000259399 182.08 1 temp/bld_plt2_01_1440_1.mzML218 1 L-TYROSINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 182.08 181.074 0.0 60-18-4 6057 O=C(O)C(N)Cc1ccc(O)cc1 InChI=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) 1.0 Positive GNPS-EMBL-MCF 182.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00000577909 CCMSLIB00005731255 1897 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868541 98779.4 292.013 1.41061 9 0.000396729 281.247 1 temp/skin_03_30_OF.mzML1897 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003137290 2598 ccms_peak/raw_data/condition_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86854 49418.4 388.247 0.685101 7 0.000183105 267.268 1 temp/condition_01.mzML2598 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 1.0 506434 3.0 Positive GNPS-NIST14-MATCHES 267.268 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137290 CCMSLIB00010151338 2473 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86851 382681.0 381.726 1.37939 7 0.000549316 398.233 1 temp/skin_11_60_FH.mzML2473 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00010152594 2250 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868509 71781.5 340.273 1.20252 2 0.000335693 279.159 1 temp/bld_plt2_blk_02.mzML2250 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010108593 172 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868493 56372.6 25.8736 2.20495 3 0.000366211 166.086 1 temp/derm_000092424.mzML172 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010141354 2470 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868471 72228.0 383.521 1.27498 4 0.000396729 311.165 1 temp/skin_10_1440_OF.mzML2470 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141354 CCMSLIB00006681325 207 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868468 53186.8 30.4126 1.02262 7 0.000183105 179.055 1 temp/skin_09_600_OF.mzML207 1 """GLUCONO-1,5-LACTONE""" ESI qTof isolated MoNA MoNA:MoNA032318 M+H 179.055 0.0 1.0 C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O """InChI=1S/C6H10O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-5,7-10H,1H2/t2-,3-,4+,5-/m1/s1""" 3.0 positive MONA 179.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H10O6 PHOQVHQSTUBQQK-SQOUGZDYSA-N PHOQVHQSTUBQQK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681325 CCMSLIB00005736064 2459 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868435 134211.0 393.285 3.03823 11 0.000854492 281.248 1 temp/bld_plt1_07_600_1.mzML2459 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013643816 1167 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868419 761391.0 180.163 3.25633 7 0.000915527 281.154 1 temp/skin_08_600_FH.mzML1167 1 CCMSLIB00013655151 326 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868418 65163.3 50.5476 2.53132 6 0.000595093 235.093 1 temp/bld_plt1_04_240_1.mzML326 1 CCMSLIB00005772288 1520 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868402 53708.2 237.948 0.158832 2 3.05176e-05 192.138 1 temp/derm_000092451.mzML1520 1 Massbank:AU335303 DEET|N,N-diethyl-3-methylbenzamide ESI qTof Isolated Massbank Massbank M+H 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005772288 CCMSLIB00013654764 1296 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868402 301256.0 200.643 7.05737 3 0.00170898 242.154 1 temp/bld_plt2_01_240_1.mzML1296 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00000221715 295 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868401 35374.6 43.9443 6.0122 5 0.00105286 175.119 1 temp/skin_03_90_UB.mzML295 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00005738623 2744 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868378 59536.5 436.699 0.109291 6 3.05176e-05 279.232 1 temp/bld_plt1_trep_09_120_T1.mzML2744 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010114338 2236 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868325 140639.0 344.111 0.920407 9 0.000244141 265.253 1 temp/skin_08_600_FH.mzML2236 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003136870 2180 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868321 65739.8 342.265 1.40057 9 0.000396729 283.263 1 temp/bld_plt2_07_720_1.mzML2180 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010145118 1273 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868315 38278.2 197.392 0.832966 3 0.000244141 293.098 1 temp/bld_plt2_trep_09_120_T2.mzML1273 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1192 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.86831 527119.0 181.994 2.27943 8 0.000640869 281.153 1 temp/skin_03_480_UB.mzML1192 1 CCMSLIB00010151338 2496 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868302 823585.0 383.11 1.45602 7 0.000579834 398.233 1 temp/skin_11_1440_FH.mzML2496 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00013643816 1292 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868272 485450.0 198.719 3.14779 8 0.00088501 281.154 1 temp/skin_09_480_UB.mzML1292 1 CCMSLIB00003136000 124 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868259 31508.1 18.4664 0.606529 5 0.000106812 176.103 1 temp/derm_000092373.mzML124 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00013643816 1177 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868243 880287.0 181.517 1.9538 8 0.000549316 281.153 1 temp/skin_03_240_FH.mzML1177 1 CCMSLIB00010108593 169 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868238 62151.2 25.2507 2.0212 4 0.000335693 166.086 1 temp/derm_000092418.mzML169 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005738623 2612 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868233 92441.7 417.803 0.437164 7 0.00012207 279.232 1 temp/bld_plt2_05_120_1.mzML2612 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136765 2225 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868217 247456.0 345.232 0.215472 12 6.10352e-05 283.263 1 temp/skin_08_360_UB.mzML2225 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010133244 145 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868211 53730.0 21.3075 0.0648982 6 1.52588e-05 235.119 1 temp/skin_08_120_UB.mzML145 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005720200 467 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868185 51405.0 72.5011 2.9015 3 0.000595093 205.097 1 temp/bld_plt1_05_480_1.mzML467 1 Tryptophan LC-ESI qTof Commercial Naydja M+H 205.098 204.09 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-LIBRARY 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00005720200 CCMSLIB00010145118 714 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868177 73246.2 106.229 0.832966 4 0.000244141 293.098 1 temp/bld_plt2_blk_01.mzML714 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00004694538 435 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868172 55548.7 67.2886 63.5358 5 0.013031 205.084 1 temp/skin_04_30_FH.mzML435 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00013643816 1314 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868168 350556.0 202.089 2.27943 7 0.000640869 281.153 1 temp/skin_09_720_FH.mzML1314 1 CCMSLIB00003136765 2143 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868164 81216.3 343.86 2.37019 11 0.000671387 283.264 1 temp/bld_plt2_07_240_1.mzML2143 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00006120285 96 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868159 3945100.0 14.3173 0.293293 2 4.57764e-05 156.077 1 temp/skin_07_240_FH.mzML96 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00003136956 2725 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868157 142107.0 432.217 3.23286 3 0.00189209 585.271 1 temp/bld_plt2_11_60_1.mzML2725 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013654623 1023 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868153 44428.6 159.456 3.36787 7 0.00100708 299.027 1 temp/bld_plt1_04_240_1.mzML1023 1 CCMSLIB00013643816 1281 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868141 631593.0 199.762 2.71361 8 0.000762939 281.154 1 temp/skin_10_60_FH.mzML1281 1 CCMSLIB00010151338 2483 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868138 599276.0 381.082 1.60928 7 0.000640869 398.233 1 temp/skin_11_720_FH.mzML2483 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00005884958 360 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868134 161971.0 56.2684 73.9245 6 0.0135345 183.1 1 temp/skin_05_720_FH.mzML360 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00005738623 2086 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868125 48717.9 321.98 1.31149 8 0.000366211 279.232 1 temp/skin_01_90_FH.mzML2086 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136099 164 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868122 41312.6 25.0978 0.875717 7 0.000183105 209.092 1 temp/bld_plt1_09_1440_1.mzML164 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00013643816 1174 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868118 385232.0 181.574 2.49652 8 0.000701904 281.154 1 temp/skin_05_1440_OF.mzML1174 1 CCMSLIB00013655151 302 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868115 59081.2 47.6892 1.49283 6 0.000350952 235.092 1 temp/bld_plt1_01_0_1.mzML302 1 CCMSLIB00006681219 307 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868114 48865.1 46.7816 0.0871338 5 1.52588e-05 175.119 1 temp/skin_05_600_FH.mzML307 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010108564 525 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868111 61578.0 80.9875 1.01688 2 0.000183105 180.066 1 temp/bld_plt2_03_720_1.mzML525 1 Hippuric acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 180.066 0.0 1.0 O=C(O)CN=C(O)c1ccccc1 """InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)""" 3.0 Positive BERKELEY-LAB 180.066 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108564 CCMSLIB00006356283 1695 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868109 44774.1 261.502 82.1375 2 0.0145416 177.055 1 temp/derm_000092442.mzML1695 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003135259 3134 ccms_peak/raw_data/derm_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868076 31798.1 466.095 6.31891 2 0.00132751 210.087 1 temp/derm_blk_04.mzML3134 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1291 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.868073 328136.0 200.456 3.9076 7 0.00109863 281.154 1 temp/skin_07_600_OF.mzML1291 1 CCMSLIB00005720266 2613 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868069 65099.9 404.754 1.36242 3 0.000396729 291.195 1 temp/skin_07_0_UB.mzML2613 1 Octinoxate LC-ESI Orbitrap Commercial Daniel Petras Ralph Torres M+H 291.195 291.195 1.0 CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720266 CCMSLIB00003134529 1396 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.868052 79887.4 215.011 0.624724 4 0.000183105 293.098 1 temp/bld_plt2_01_30_1.mzML1396 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00013655151 313 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867936 64834.9 48.3164 2.01207 7 0.000473022 235.092 1 temp/bld_plt1_08_600_1.mzML313 1 CCMSLIB00005731255 1934 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867927 181122.0 294.293 1.84464 10 0.000518799 281.248 1 temp/skin_03_90_UB.mzML1934 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010148019 1886 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867905 58439.4 293.84 0.813017 7 0.000244141 300.29 1 temp/skin_08_1440_UB.mzML1886 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013643816 1276 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867896 332274.0 198.831 3.69051 8 0.0010376 281.154 1 temp/skin_09_600_UB.mzML1276 1 CCMSLIB00010152594 2287 ccms_peak/raw_data/diphen_calcurve_1000ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867836 81276.0 339.926 0.0 2 0.0 279.159 1 temp/diphen_calcurve_1000ngmL_3.mzML2287 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010131512 395 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867809 130949.0 60.788 1.26404 3 0.000228882 181.072 1 temp/bld_plt1_trep_10_120_T3.mzML395 1 theophylline ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 181.072 180.065 1.0 Cn1c(=O)c2c([nH]cn2)n(C)c1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" ZFXYFBGIUFBOJW-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131512 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867785 94680.0 16.6158 1.50454 2 0.000549316 365.106 1 temp/skin_07_480_FH.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010102901 108 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867756 820485.0 15.7616 0.616252 4 0.00012207 198.085 1 temp/skin_04_600_UB.mzML108 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00000567955 2283 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867751 48490.3 351.436 2.38718 8 0.000671387 281.248 1 temp/skin_10_360_FH.mzML2283 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005877199 1240 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867745 111669.0 191.476 2.62691 3 0.00109863 418.223 1 temp/bld_plt2_10_90_1.mzML1240 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00003136765 2590 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867739 810663.0 412.448 1.61604 12 0.000457764 283.263 1 temp/bld_plt2_08_0_1.mzML2590 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005463897 1853 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867732 158943.0 292.174 0.341667 14 0.00012207 357.279 1 temp/bld_plt1_01_60_1.mzML1853 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00013643816 1166 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867727 583092.0 181.855 1.41108 6 0.000396729 281.153 1 temp/skin_02_600_FH.mzML1166 1 CCMSLIB00005736064 2483 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867726 50595.0 393.362 2.7127 10 0.000762939 281.248 1 temp/bld_plt2_10_240_1.mzML2483 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00010150325 2394 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867705 298206.0 371.995 0.935246 12 0.000305176 326.306 1 temp/skin_10_240_UB.mzML2394 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00003135932 1761 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867703 48737.8 269.251 3.50009 6 0.000640869 183.102 1 temp/skin_05_1440_FH.mzML1761 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1182 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.8677 1335090.0 181.312 2.9307 6 0.000823975 281.154 1 temp/skin_05_360_OF.mzML1182 1 CCMSLIB00013643816 1276 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867697 367493.0 199.604 3.58197 7 0.00100708 281.154 1 temp/skin_08_120_UB.mzML1276 1 CCMSLIB00013643816 1157 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867691 948514.0 179.996 2.06234 7 0.000579834 281.153 1 temp/skin_08_480_FH.mzML1157 1 CCMSLIB00006366909 893 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867688 57871.9 138.536 12.5807 5 0.00366211 291.086 1 temp/skin_07_720_OF.mzML893 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00010102901 105 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867686 842441.0 15.3943 0.231095 4 4.57764e-05 198.085 1 temp/skin_02_480_UB.mzML105 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00005435779 1080 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867679 96882.4 166.352 4.06072 5 0.00119019 293.098 1 temp/bld_plt2_05_30_1.mzML1080 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013643816 1172 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867675 667314.0 181.279 2.06234 7 0.000579834 281.153 1 temp/skin_04_60_UB.mzML1172 1 CCMSLIB00003136956 1839 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867675 131961.0 289.661 4.06714 3 0.00238037 585.271 1 temp/bld_plt2_07_480_1.mzML1839 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00000222459 467 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867668 35601.8 71.8938 3.49668 4 0.000717163 205.097 1 temp/skin_08_600_FH.mzML467 1 Massbank:PB006082 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000222459 CCMSLIB00005883946 427 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867652 41121.7 66.5388 63.4614 5 0.0130157 205.084 1 temp/skin_07_60_UB.mzML427 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00010102901 108 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867648 845579.0 15.6628 1.00141 4 0.000198364 198.085 1 temp/skin_07_30_FH.mzML108 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00013643816 1161 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867639 960926.0 180.286 2.06234 6 0.000579834 281.153 1 temp/skin_08_0_UB.mzML1161 1 CCMSLIB00013650515 943 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867613 215111.0 144.463 30.2901 5 0.00827026 273.027 1 temp/skin_04_600_FH.mzML943 1 CCMSLIB00010151338 2500 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867594 363039.0 381.677 0.536428 6 0.000213623 398.233 1 temp/skin_11_120_UB.mzML2500 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00003060632 1042 ccms_peak/raw_data/derm_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867588 31593.0 152.686 0.225195 2 6.10352e-05 271.032 1 temp/derm_blk_04.mzML1042 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00003136956 1820 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867537 173006.0 289.705 3.23286 2 0.00189209 585.271 1 temp/bld_plt1_11_600_1.mzML1820 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013643816 1313 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867536 535310.0 198.814 3.69051 8 0.0010376 281.154 1 temp/skin_09_600_FH.mzML1313 1 CCMSLIB00003136956 1822 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867532 171363.0 289.801 4.69285 2 0.00274658 585.272 1 temp/bld_plt1_trep_10_120_T1.mzML1822 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003136025 2005 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867521 53839.7 313.908 2.10604 3 0.000640869 304.3 1 temp/bld_plt1_11_0_1.mzML2005 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003135259 2767 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867515 44679.8 436.342 6.89996 2 0.00144958 210.087 1 temp/derm_000092376.mzML2767 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000579756 1525 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867512 49892.8 237.67 1.42948 3 0.000274658 192.138 1 temp/skin_01_360_UB.mzML1525 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00005884957 354 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86751 98738.0 54.6354 73.5912 7 0.0134735 183.099 1 temp/skin_07_60_OF.mzML354 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003136765 2581 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867503 355244.0 414.085 1.5083 12 0.000427246 283.263 1 temp/bld_plt2_03_720_1.mzML2581 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010108593 165 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867489 69571.2 24.6381 2.38869 4 0.000396729 166.086 1 temp/derm_000092378.mzML165 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003136956 1817 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867485 177761.0 290.312 4.27571 3 0.00250244 585.271 1 temp/bld_plt2_07_240_1.mzML1817 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003136025 2052 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867481 71603.1 317.706 3.00862 3 0.000915527 304.3 1 temp/skin_09_240_UB.mzML2052 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00000567955 2795 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867478 152897.0 444.794 3.03823 10 0.000854492 281.248 1 temp/bld_plt2_01_240_1.mzML2795 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651275 1542 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867474 25101.4 241.91 2.69587 6 0.000488281 181.122 1 temp/skin_02_30_OF.mzML1542 1 CCMSLIB00000207571 1607 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86747 37024.1 237.344 1.58832 2 0.000305176 192.138 1 temp/diphen_calcurve_500ngmL_2_3.mzML1607 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00003142438 388 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867424 128510.0 59.4081 0.842692 3 0.000152588 181.072 1 temp/bld_plt2_08_60_1.mzML388 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00013643816 1169 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867423 977524.0 181.341 2.38798 7 0.000671387 281.154 1 temp/skin_07_240_FH.mzML1169 1 CCMSLIB00006709940 1948 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867411 92712.9 309.174 2.51523 2 0.000732422 291.196 1 temp/bld_plt2_04_720_1.mzML1948 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00000577929 350 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867396 46469.6 53.889 13.689 4 0.00280762 205.097 1 temp/derm_000092451.mzML350 1 D-TRYPTOPHAN LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 205.1 204.09 0.0 153-94-6 9060 c1cccc2c1c(c[nH]2)C[C@@H](N)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 1.0 Positive GNPS-EMBL-MCF 205.1 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:CCMSLIB00000577929 CCMSLIB00013643816 1183 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867393 1059030.0 180.942 3.47342 7 0.000976562 281.154 1 temp/skin_02_720_UB.mzML1183 1 CCMSLIB00010150578 166 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867375 58689.2 24.8579 0.2798 3 6.10352e-05 218.139 1 temp/skin_07_60_FH.mzML166 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00005768424 1799 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867368 21337.6 277.122 0.213302 3 6.10352e-05 286.144 1 temp/skin_09_480_FH.mzML1799 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768424 CCMSLIB00013643816 1182 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867368 785186.0 181.032 1.73671 7 0.000488281 281.153 1 temp/skin_09_480_FH.mzML1182 1 CCMSLIB00003135796 988 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867343 37266.9 155.865 0.225195 3 6.10352e-05 271.032 1 temp/bld_plt1_02_480_1.mzML988 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003136025 2028 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867342 56143.0 313.0 2.50719 3 0.000762939 304.3 1 temp/skin_09_120_FH.mzML2028 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003138556 2327 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867314 50597.0 363.898 1.62604 4 0.000488281 300.289 1 temp/skin_07_30_UB.mzML2327 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00003136069 160 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867314 43823.1 23.9214 1.16762 7 0.000244141 209.092 1 temp/bld_plt1_09_360_1.mzML160 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00005435564 1372 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86731 111086.0 213.333 1.98052 13 0.000915527 462.267 1 temp/derm_000092453.mzML1372 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00003136025 2055 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867221 53413.4 318.964 3.00862 3 0.000915527 304.3 1 temp/skin_02_90_OF.mzML2055 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010102901 110 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867218 933810.0 16.2334 0.231095 4 4.57764e-05 198.085 1 temp/skin_09_1440_OF.mzML110 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00013654763 1368 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867212 137723.0 213.803 1.45768 4 0.000396729 272.165 1 temp/bld_plt1_09_120_1.mzML1368 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010131994 1444 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86721 282092.0 221.425 4.62372 11 0.00238037 254.107 2 temp/skin_09_720_OF.mzML1444 1 sotalol (Chimeric precursor selection) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 254.108 272.119 2.0 CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 """InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3""" ZBMZVLHSJCTVON-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 254.108 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H20N2O3S ZBMZVLHSJCTVON-UHFFFAOYSA-N ZBMZVLHSJCTVON Benzenoids Benzene and substituted derivatives Sulfanilides Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131994 CCMSLIB00003139779 106 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867202 566000.0 15.8468 0.308126 5 6.10352e-05 198.085 1 temp/skin_02_1440_FH.mzML106 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00010131512 388 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867198 186944.0 59.6055 0.168538 3 3.05176e-05 181.072 1 temp/bld_plt1_10_0_1.mzML388 1 theophylline ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 181.072 180.065 1.0 Cn1c(=O)c2c([nH]cn2)n(C)c1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" ZFXYFBGIUFBOJW-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131512 CCMSLIB00000567955 2312 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867193 90592.6 353.042 1.62762 8 0.000457764 281.247 1 temp/skin_11_720_UB.mzML2312 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005883846 142 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867187 96861.1 21.6985 1.75985 7 0.000320435 182.081 1 temp/derm_000092385.mzML142 1 L-TYROSINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883846 CCMSLIB00005435780 213 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867174 70703.4 32.9479 2.32457 7 0.000732422 315.08 1 temp/bld_plt1_01_360_1.mzML213 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013643816 1293 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867128 263302.0 200.058 3.25633 7 0.000915527 281.154 1 temp/skin_02_600_UB.mzML1293 1 CCMSLIB00006120285 98 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867119 3948780.0 14.5018 0.586587 2 9.15527e-05 156.077 1 temp/skin_10_240_FH.mzML98 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00010102912 154 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867118 36669.3 22.7989 1.70927 5 0.000411987 241.031 1 temp/bld_plt1_10_60_1.mzML154 1 L-cystine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 241.031 0.0 1.0 N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O """InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1""" 3.0 Positive BERKELEY-LAB 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-IMJSIDKUSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102912 CCMSLIB00013650515 936 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.867095 191892.0 147.891 30.9607 5 0.00845337 273.027 1 temp/skin_07_0_FH.mzML936 1 CCMSLIB00005738623 2346 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.867031 84729.1 372.435 0.546456 7 0.000152588 279.232 1 temp/bld_plt1_11_1440_1.mzML2346 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010150325 2399 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86693 1075160.0 372.983 0.0935246 12 3.05176e-05 326.305 1 temp/skin_10_720_OF.mzML2399 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00010152594 2169 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866918 75330.8 340.238 1.63979 2 0.000457764 279.16 1 temp/bld_plt1_11_0_1.mzML2169 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005736064 2476 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86691 205829.0 393.418 2.82121 10 0.000793457 281.248 1 temp/bld_plt2_02_30_1.mzML2476 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00006679654 210 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866877 24493.9 31.7941 4.1415 4 0.000671387 162.113 1 temp/bld_plt2_05_0_1.mzML210 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00010151338 2501 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866868 517603.0 380.045 1.22612 7 0.000488281 398.233 1 temp/skin_11_0_FH.mzML2501 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00005731255 2136 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866861 267236.0 327.913 1.95315 11 0.000549316 281.248 1 temp/skin_08_360_FH.mzML2136 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003136765 2615 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866817 366778.0 414.024 1.40057 12 0.000396729 283.263 1 temp/bld_plt2_09_30_1.mzML2615 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010145054 126 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866798 86526.6 19.2199 0.0 4 0.0 170.092 1 temp/bld_plt1_09_1440_1.mzML126 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00010139352 1864 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866778 516418.0 284.983 0.881987 2 0.000366211 415.212 1 temp/skin_11_600_UB.mzML1864 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003138786 1770 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866778 34850.1 276.347 0.743624 6 0.000152588 205.195 1 temp/bld_plt1_09_360_1.mzML1770 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.195 0.0 1.0 515695 3.0 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138786 CCMSLIB00005738623 2678 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86677 74914.5 426.423 0.874329 6 0.000244141 279.232 1 temp/bld_plt2_01_240_1.mzML2678 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006366909 880 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866765 56076.1 137.896 12.6855 5 0.00369263 291.086 1 temp/skin_08_360_UB.mzML880 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003135259 2783 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866743 56153.5 437.606 6.24628 2 0.00131226 210.087 1 temp/derm_000092382.mzML2783 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135294 1195 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866703 118822.0 179.404 4.10228 6 0.000701904 171.102 1 temp/derm_000092454.mzML1195 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003139779 110 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866696 437302.0 15.8858 0.847347 5 0.000167847 198.085 1 temp/skin_02_1440_OF.mzML110 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00010151226 1370 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866694 158437.0 214.194 0.187669 4 6.10352e-05 325.228 1 temp/skin_10_0_UB.mzML1370 1 Denatonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 325.227 325.227 1.0 CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1 """InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1""" ZFQMTVNLDNXRNQ-UHFFFAOYSA-O 3.0 Positive MCE-DRUG 325.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze ZFQMTVNLDNXRNQ-UHFFFAOYSA-O ZFQMTVNLDNXRNQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151226 CCMSLIB00003136765 2230 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866693 377062.0 344.583 0.430943 12 0.00012207 283.263 1 temp/skin_05_0_UB.mzML2230 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00006675278 149 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86669 210405.0 21.8911 1.64901 2 0.000427246 259.092 1 temp/skin_03_30_OF.mzML149 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013643816 1297 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.866689 836263.0 198.861 3.79906 8 0.00106812 281.154 1 temp/skin_05_480_UB.mzML1297 1 CCMSLIB00013643816 1325 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.866678 598962.0 198.699 2.71361 7 0.000762939 281.154 1 temp/skin_01_600_OF.mzML1325 1 CCMSLIB00010108593 166 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866666 60595.8 25.3724 2.66431 3 0.000442505 166.086 1 temp/derm_000092407.mzML166 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003135259 2884 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866661 62760.9 451.748 6.46417 2 0.00135803 210.087 1 temp/derm_000092450.mzML2884 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1143 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.866649 799184.0 181.056 1.08544 7 0.000305176 281.153 1 temp/skin_08_90_FH.mzML1143 1 CCMSLIB00006120285 99 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866628 4914780.0 14.7234 0.293293 2 4.57764e-05 156.077 1 temp/skin_10_120_FH.mzML99 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00013649023 2546 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.866603 143508.0 399.495 0.0932787 9 6.10352e-05 654.332 1 temp/derm_000092428.mzML2546 1 CCMSLIB00005883630 144 ccms_peak/raw_data/bld_plt2_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866602 72653.7 21.5707 1.71512 5 0.000289917 169.036 1 temp/bld_plt2_trep_07_120_T3.mzML144 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005884958 346 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866592 159057.0 54.2651 73.5078 6 0.0134583 183.099 1 temp/skin_02_30_OF.mzML346 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00000568347 2531 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866589 79501.1 390.407 1.68507 5 0.000610352 362.212 1 temp/skin_05_600_OF.mzML2531 1 MoNA:586455 [(2R)-2-ethylhexyl] 2-cyano-3,3-diphenylprop-2-enoate LC-ESI qTof Isolated MoNA MoNA M+H 362.211 361.204 1.0 CCCC[C@@H](CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 3.0 Positive MONA 362.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H30O2 FMJSMJQBSVNSBF-LJQANCHMSA-N FMJSMJQBSVNSBF Benzenoids Benzene and substituted derivatives Diphenylmethanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000568347 CCMSLIB00010150325 2407 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866566 1130350.0 373.327 0.561148 12 0.000183105 326.306 1 temp/skin_10_120_OF.mzML2407 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00003136765 2238 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866561 277339.0 345.107 1.40057 12 0.000396729 283.263 1 temp/skin_07_720_UB.mzML2238 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013654763 1363 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.866552 163150.0 213.7 2.46684 4 0.000671387 272.164 1 temp/skin_02_480_FH.mzML1363 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013643816 1193 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.866551 1211440.0 180.424 2.38798 6 0.000671387 281.154 1 temp/skin_09_600_FH.mzML1193 1 CCMSLIB00003136765 2232 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866536 112075.0 343.139 0.430943 12 0.00012207 283.263 1 temp/skin_04_90_FH.mzML2232 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010135642 1641 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866509 472694.0 259.09 0.203305 11 9.15527e-05 450.321 1 temp/derm_000092419.mzML1641 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013643816 1200 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.866479 970090.0 181.194 2.06234 7 0.000579834 281.153 1 temp/skin_11_90_FH.mzML1200 1 CCMSLIB00010114542 2589 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866475 51132.0 413.561 2.62622 5 0.000701904 267.269 1 temp/bld_plt2_08_360_1.mzML2589 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00013643816 1185 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.866453 965882.0 180.456 2.17089 8 0.000610352 281.153 1 temp/skin_04_90_UB.mzML1185 1 CCMSLIB00013643816 1271 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.866433 669474.0 198.635 4.34178 7 0.0012207 281.154 1 temp/skin_01_1440_UB.mzML1271 1 CCMSLIB00005736064 2804 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866418 199897.0 449.184 2.38718 11 0.000671387 281.248 1 temp/bld_plt2_05_120_1.mzML2804 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00000567923 2262 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866414 122233.0 350.965 1.3021 10 0.000366211 281.247 1 temp/skin_02_600_FH.mzML2262 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006366909 901 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866392 55015.4 137.345 12.4758 5 0.00363159 291.086 1 temp/skin_11_0_UB.mzML901 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013643816 1289 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.866385 399229.0 199.907 1.84526 7 0.000518799 281.153 1 temp/skin_08_90_OF.mzML1289 1 CCMSLIB00003136765 2212 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866375 175266.0 344.582 0.323208 12 9.15527e-05 283.263 1 temp/skin_04_30_UB.mzML2212 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00000567955 1870 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866344 43578.9 291.05 2.49569 8 0.000701904 281.248 1 temp/skin_07_600_FH.mzML1870 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567923 2608 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866303 138599.0 415.257 3.47226 11 0.000976562 281.248 1 temp/bld_plt2_08_0_1.mzML2608 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006366909 895 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866256 70446.4 137.142 12.0565 5 0.00350952 291.086 1 temp/skin_05_30_OF.mzML895 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003138424 2028 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866249 78341.7 314.255 29.9869 3 0.00912476 304.3 1 temp/skin_08_60_OF.mzML2028 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013655151 314 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.866247 73701.4 48.3463 2.07698 6 0.000488281 235.092 1 temp/bld_plt1_trep_10_120_T1.mzML314 1 CCMSLIB00000223089 870 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866243 71281.8 136.848 2.30648 5 0.000671387 291.086 1 temp/skin_02_720_OF.mzML870 1 Massbank:PR100262 (+)-Catechin|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 154-23-4 Oc(c3)c(O)cc(c3)[C@@H](O1)[C@@H](O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223089 CCMSLIB00005738623 2072 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866243 172183.0 318.054 0.546456 6 0.000152588 279.232 1 temp/skin_03_1440_OF.mzML2072 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655151 322 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.866241 54665.2 49.4116 2.2717 6 0.000534058 235.093 1 temp/bld_plt1_05_480_1.mzML322 1 CCMSLIB00003138672 129 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866231 204634.0 19.1579 5.14675 5 0.000839233 163.06 1 temp/skin_08_0_UB.mzML129 1 Spectral Match to D-(+)-Mannose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 163.061 0.0 1.0 3458284 3.0 Positive GNPS-NIST14-MATCHES 163.061 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138672 CCMSLIB00000205815 258 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866228 174891.0 39.6451 1.56184 3 0.000259399 166.086 1 temp/bld_plt1_11_30_1.mzML258 1 Massbank:CE000280 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205815 CCMSLIB00013643816 1178 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.866219 634368.0 181.57 1.73671 7 0.000488281 281.153 1 temp/skin_05_120_FH.mzML1178 1 CCMSLIB00010148019 1924 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866215 135458.0 295.126 0.203254 8 6.10352e-05 300.29 1 temp/skin_04_0_UB.mzML1924 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005435515 1483 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866192 132195.0 232.887 0.638302 13 0.000274658 430.295 1 temp/bld_plt2_09_480_1.mzML1483 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00003138424 1968 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866176 46593.0 313.705 30.3881 3 0.00924683 304.3 1 temp/bld_plt1_01_120_1.mzML1968 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010148019 1924 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866149 157708.0 294.264 0.609763 6 0.000183105 300.29 1 temp/skin_04_480_FH.mzML1924 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00006680056 1480 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86614 144791.0 232.661 1.57066 15 0.000732422 466.317 1 temp/bld_plt1_10_120_1.mzML1480 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680056 CCMSLIB00006678666 367 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866117 51268.5 56.2886 1.41356 4 0.000289917 205.097 1 temp/derm_000092433.mzML367 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00013643816 1183 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.866107 1225700.0 182.646 2.38798 7 0.000671387 281.154 1 temp/skin_11_60_FH.mzML1183 1 CCMSLIB00005463909 1877 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86609 171829.0 291.743 0.76875 13 0.000274658 357.279 1 temp/bld_plt1_trep_10_120_T2.mzML1877 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00005738623 2060 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866089 195375.0 318.286 0.546456 8 0.000152588 279.232 1 temp/skin_07_600_UB.mzML2060 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010152594 2175 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866085 77426.4 338.825 0.218639 2 6.10352e-05 279.159 1 temp/derm_000092428.mzML2175 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010145118 509 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866082 46850.4 75.6459 0.832966 3 0.000244141 293.098 1 temp/bld_plt1_blk_04.mzML509 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010145054 133 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866081 190773.0 20.0123 0.358835 4 6.10352e-05 170.092 1 temp/bld_plt1_02_480_1.mzML133 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00013643816 1145 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.866079 764618.0 180.582 2.38798 7 0.000671387 281.154 1 temp/skin_02_30_OF.mzML1145 1 CCMSLIB00010151338 2491 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866068 410928.0 382.846 0.689693 7 0.000274658 398.233 1 temp/skin_11_600_UB.mzML2491 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00000567955 1899 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.866048 20839.5 293.01 1.41061 7 0.000396729 281.247 1 temp/skin_05_30_FH.mzML1899 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000221217 420 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865985 27593.1 63.9116 1.78228 3 0.000518799 291.086 1 temp/skin_11_240_OF.mzML420 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013643816 1151 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.865969 950721.0 181.193 2.49652 7 0.000701904 281.154 1 temp/skin_01_720_OF.mzML1151 1 CCMSLIB00010135642 1648 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865949 209262.0 258.961 0.88099 10 0.000396729 450.322 1 temp/bld_plt2_02_360_1.mzML1648 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013643816 1171 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.865937 607905.0 181.698 1.41108 7 0.000396729 281.153 1 temp/skin_04_240_OF.mzML1171 1 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865911 252328.0 21.1412 1.7668 2 0.000457764 259.092 1 temp/skin_10_0_FH.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005738623 2070 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865909 82007.1 317.966 0.109291 5 3.05176e-05 279.232 1 temp/skin_05_30_OF.mzML2070 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435595 1516 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865899 158186.0 234.068 1.77472 11 0.000823975 464.283 1 temp/derm_000092427.mzML1516 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00003142438 398 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865866 91814.0 62.4599 0.421346 3 7.62939e-05 181.072 1 temp/bld_plt2_07_480_1.mzML398 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00013643816 1292 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.86586 509363.0 199.557 3.58197 7 0.00100708 281.154 1 temp/skin_07_720_OF.mzML1292 1 CCMSLIB00010114338 2700 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865827 33837.0 415.034 1.72576 7 0.000457764 265.253 1 temp/skin_03_600_OF.mzML2700 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005758428 475 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865784 27799.8 74.4078 2.41132 4 0.000701904 291.086 1 temp/skin_02_600_OF.mzML475 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00003139605 193 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865781 30275.9 29.1543 0.421346 6 7.62939e-05 181.072 1 temp/bld_plt2_08_0_1.mzML193 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00010145118 1552 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865755 60027.9 243.792 0.104121 3 3.05176e-05 293.098 1 temp/bld_plt2_05_120_1.mzML1552 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1319 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.865743 517890.0 199.13 3.47342 8 0.000976562 281.154 1 temp/skin_11_240_FH.mzML1319 1 CCMSLIB00003135259 2764 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865733 62946.2 438.179 6.68207 2 0.00140381 210.087 1 temp/derm_000092420.mzML2764 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010129864 2043 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865698 84657.2 314.452 0.740141 4 0.000305176 412.321 1 temp/skin_04_360_FH.mzML2043 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00010102901 109 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865684 1099240.0 15.8288 0.308126 4 6.10352e-05 198.085 1 temp/skin_04_240_UB.mzML109 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003136025 2021 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865661 49698.5 314.403 3.51006 3 0.00106812 304.3 1 temp/derm_000092418.mzML2021 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00000567955 2650 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865645 68206.3 422.917 3.25524 10 0.000915527 281.248 1 temp/bld_plt2_08_480_1.mzML2650 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2706 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865644 34739.2 433.843 7.84417 2 0.00164795 210.088 1 temp/bld_plt1_trep_07_120_T3.mzML2706 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010141355 2112 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865612 68854.6 328.129 0.0980755 2 3.05176e-05 311.164 1 temp/skin_10_720_FH.mzML2112 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00003135796 939 ccms_peak/raw_data/skin_blank_19.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865597 66315.9 137.932 0.450391 3 0.00012207 271.032 1 temp/skin_blank_19.mzML939 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006681219 300 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865586 30031.2 45.3149 0.522803 4 9.15527e-05 175.119 1 temp/skin_08_360_FH.mzML300 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013643816 1275 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.865525 392177.0 199.947 2.71361 7 0.000762939 281.154 1 temp/skin_01_360_FH.mzML1275 1 CCMSLIB00006684695 615 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865516 70604.3 96.8903 0.209681 7 6.10352e-05 291.086 1 temp/skin_07_90_OF.mzML615 1 EPICATECHIN ESI qTof isolated MoNA MoNA:MoNA033181 M+H 291.086 0.0 1.0 C1=C(C=C(C(=C1)O)O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O)O)O2)O """InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1""" 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684695 CCMSLIB00010151338 2496 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865485 387933.0 383.063 0.842958 7 0.000335693 398.233 1 temp/skin_11_60_UB.mzML2496 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00013643816 1285 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.865463 490358.0 199.121 3.14779 8 0.00088501 281.154 1 temp/skin_04_240_OF.mzML1285 1 CCMSLIB00006366743 477 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865427 40416.7 72.8306 13.5242 4 0.00393677 291.086 1 temp/skin_11_120_UB.mzML477 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00010150325 2400 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865397 1084940.0 373.339 0.0935246 12 3.05176e-05 326.305 1 temp/skin_10_0_UB.mzML2400 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00003136956 1828 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865396 126678.0 290.383 4.27571 2 0.00250244 585.271 1 temp/bld_plt1_07_1440_1.mzML1828 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010125664 2695 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865374 34649.0 413.237 1.72576 7 0.000457764 265.253 1 temp/skin_11_1440_OF.mzML2695 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010152594 2302 ccms_peak/raw_data/diphen_calcurve_25ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865368 58365.4 340.991 0.327959 2 9.15527e-05 279.159 1 temp/diphen_calcurve_25ngmL_2.mzML2302 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013650515 930 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.865349 142029.0 144.239 30.5136 5 0.0083313 273.027 1 temp/skin_09_120_FH.mzML930 1 CCMSLIB00010133244 147 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865346 56431.0 21.365 0.908574 7 0.000213623 235.119 1 temp/skin_08_120_OF.mzML147 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010145118 989 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865341 75156.4 151.544 1.14533 2 0.000335693 293.098 1 temp/bld_plt2_trep_09_120_T3.mzML989 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136099 160 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865341 42775.9 24.0593 0.875717 6 0.000183105 209.092 1 temp/bld_plt2_trep_09_120_T3.mzML160 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00010148019 1925 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865322 152848.0 295.703 0.406509 8 0.00012207 300.29 1 temp/skin_08_360_FH.mzML1925 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010152594 2189 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865322 40669.0 337.301 0.437279 2 0.00012207 279.159 1 temp/derm_000092455.mzML2189 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135259 2753 ccms_peak/raw_data/derm_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865297 30485.7 410.385 6.68207 2 0.00140381 210.087 1 temp/derm_blk_05.mzML2753 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000205815 163 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865296 53922.8 25.1066 2.66431 2 0.000442505 166.086 1 temp/derm_000092385.mzML163 1 Massbank:CE000280 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205815 CCMSLIB00003136956 2721 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865284 74980.8 432.921 2.92 3 0.00170898 585.271 1 temp/bld_plt2_02_360_1.mzML2721 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010145118 1457 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865265 53498.9 225.832 0.208242 4 6.10352e-05 293.098 1 temp/bld_plt2_07_720_1.mzML1457 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010145118 1727 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865242 59616.7 271.703 0.416483 3 0.00012207 293.098 1 temp/bld_plt1_01_60_1.mzML1727 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006675278 141 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865226 185513.0 20.9812 0.70672 2 0.000183105 259.092 1 temp/skin_01_90_FH.mzML141 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006681219 304 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865195 32711.2 45.7087 0.0871338 5 1.52588e-05 175.119 1 temp/skin_09_30_FH.mzML304 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013655151 213 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.865195 51853.9 32.7858 2.53132 6 0.000595093 235.093 1 temp/bld_plt2_09_240_1.mzML213 1 CCMSLIB00003135259 2687 ccms_peak/raw_data/derm_000092381.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865162 34696.7 421.809 6.89996 2 0.00144958 210.087 1 temp/derm_000092381.mzML2687 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 127 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865158 51568.5 19.0052 0.0 4 0.0 293.098 1 temp/derm_000092451.mzML127 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006678666 291 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865158 69534.5 44.2107 1.33916 4 0.000274658 205.097 1 temp/skin_04_480_UB.mzML291 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00013654764 1292 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.865111 333555.0 199.825 7.24641 3 0.00175476 242.154 1 temp/bld_plt2_11_360_1.mzML1292 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00003135498 1290 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865111 49422.0 198.193 1.04121 4 0.000305176 293.098 1 temp/bld_plt2_trep_10_120_T3.mzML1290 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00010152594 2163 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865107 70531.4 340.355 0.218639 2 6.10352e-05 279.159 1 temp/derm_000092453.mzML2163 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005738623 2614 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865102 54001.5 416.271 0.0 8 0.0 279.232 1 temp/bld_plt1_05_1440_1.mzML2614 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654763 1356 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.865097 206563.0 213.571 2.01832 3 0.000549316 272.164 1 temp/bld_plt1_02_60_1.mzML1356 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010145118 330 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865078 61679.2 49.7639 0.832966 4 0.000244141 293.098 1 temp/bld_plt1_blk_02.mzML330 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133244 149 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86506 60506.5 21.8418 1.03837 5 0.000244141 235.119 1 temp/skin_09_30_OF.mzML149 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003136054 2048 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865056 72679.2 317.426 3.00862 4 0.000915527 304.3 1 temp/skin_10_240_OF.mzML2048 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QQQ Isolated Data from Maria Maansson Data deposited by marjo M+ 304.301 304.3 1.0 10328355 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 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Cancer[Bioactivity (Active against)] CYDRXTMLKJDRQH-UHFFFAOYSA-N CYDRXTMLKJDRQH Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136054 CCMSLIB00000567923 2525 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865054 44089.6 393.726 1.84464 10 0.000518799 281.248 1 temp/skin_01_720_UB.mzML2525 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010145118 1835 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865053 64618.5 289.035 0.728845 4 0.000213623 293.098 1 temp/bld_plt1_07_30_1.mzML1835 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003142438 400 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865041 160077.0 61.4755 0.758423 3 0.000137329 181.072 1 temp/bld_plt2_09_480_1.mzML400 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00003135259 2812 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865037 28361.4 435.136 6.46417 2 0.00135803 210.087 1 temp/skin_11_90_UB.mzML2812 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435780 285 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865029 89252.8 44.0312 2.80885 6 0.00088501 315.08 1 temp/bld_plt1_08_30_1.mzML285 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006681690 226 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865019 105011.0 33.4219 0.779823 4 0.000137329 176.103 1 temp/skin_09_0_OF.mzML226 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00005435594 1504 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.865016 169564.0 233.754 0.94914 13 0.000457764 482.293 1 temp/derm_000092432.mzML1504 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.293 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 482.293 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:CCMSLIB00005435594 CCMSLIB00006366909 710 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864981 50658.9 112.873 12.371 5 0.00360107 291.086 1 temp/skin_07_120_OF.mzML710 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013643816 1283 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.86498 439234.0 199.252 3.58197 7 0.00100708 281.154 1 temp/skin_02_60_UB.mzML1283 1 CCMSLIB00013643816 1316 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864913 732211.0 199.061 4.12469 7 0.00115967 281.154 1 temp/skin_09_360_FH.mzML1316 1 CCMSLIB00003136956 1837 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864894 148997.0 289.681 4.06714 2 0.00238037 585.271 1 temp/bld_plt1_10_60_1.mzML1837 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003136493 188 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864859 34898.0 28.125 1.03631 6 0.000213623 206.139 1 temp/skin_02_120_OF.mzML188 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00013643816 1317 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864836 1142810.0 198.92 3.25633 7 0.000915527 281.154 1 temp/skin_03_1440_UB.mzML1317 1 CCMSLIB00003135259 2785 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864834 76776.5 436.585 6.31891 2 0.00132751 210.087 1 temp/derm_000092450.mzML2785 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013647713 2519 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864828 205478.0 395.613 1.86558 13 0.0012207 654.332 1 temp/derm_000092382.mzML2519 1 CCMSLIB00013643816 1283 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864825 273867.0 200.107 3.47342 8 0.000976562 281.154 1 temp/skin_08_60_FH.mzML1283 1 CCMSLIB00013655151 224 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864823 61827.1 33.9706 2.92075 6 0.000686646 235.093 1 temp/bld_plt2_05_0_1.mzML224 1 CCMSLIB00003134732 2364 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864823 50423.6 364.001 2.33743 4 0.000701904 300.29 1 temp/skin_05_720_OF.mzML2364 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 1.0 544310 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) 3.0 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 CCMSLIB00005736064 2479 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86481 154832.0 391.914 3.03823 9 0.000854492 281.248 1 temp/bld_plt2_08_60_1.mzML2479 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013643816 1294 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.86478 740404.0 199.142 4.23323 7 0.00119019 281.154 1 temp/skin_10_720_UB.mzML1294 1 CCMSLIB00013643816 1295 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864776 572575.0 199.14 3.14779 7 0.00088501 281.154 1 temp/skin_05_240_UB.mzML1295 1 CCMSLIB00013643816 1285 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864771 620576.0 198.738 3.36488 8 0.000946045 281.154 1 temp/skin_04_720_OF.mzML1285 1 CCMSLIB00000221217 892 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864752 53996.9 138.613 2.93552 4 0.000854492 291.086 1 temp/skin_08_720_FH.mzML892 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003136956 1841 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86475 160316.0 288.647 4.38 2 0.00256348 585.272 1 temp/bld_plt2_trep_09_120_T2.mzML1841 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013643816 1298 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.86475 402882.0 199.627 2.71361 7 0.000762939 281.154 1 temp/skin_07_240_UB.mzML1298 1 CCMSLIB00003137324 217 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864737 22410.6 33.3448 2.91786 5 0.000473022 162.113 1 temp/bld_plt2_08_09_1.mzML217 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00010135391 176 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864733 102758.0 26.3995 0.222066 6 4.57764e-05 206.139 1 temp/skin_04_360_OF.mzML176 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00010108593 170 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864707 83255.5 25.8017 3.0318 4 0.00050354 166.087 1 temp/bld_plt2_blk_05.mzML170 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003135259 2820 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864706 56308.8 449.864 6.31891 2 0.00132751 210.087 1 temp/derm_000092379.mzML2820 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006121262 1314 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8647 40600.8 205.933 0.953041 2 0.000244141 256.17 1 temp/bld_plt1_10_1440_1.mzML1314 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121262 CCMSLIB00003139540 196 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864699 37368.2 29.8057 0.0 6 0.0 181.072 1 temp/bld_plt1_09_600_1.mzML196 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139540 CCMSLIB00003139779 105 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86466 791378.0 15.5522 0.231095 5 4.57764e-05 198.085 1 temp/skin_04_30_FH.mzML105 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00003139085 132 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864654 62159.9 19.2317 2.96576 6 0.00106812 360.15 1 temp/skin_07_720_FH.mzML132 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00013655151 220 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864632 73901.0 33.8196 2.66113 6 0.00062561 235.093 1 temp/bld_plt2_04_0_1.mzML220 1 CCMSLIB00013643816 1271 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864607 408131.0 199.667 3.14779 8 0.00088501 281.154 1 temp/skin_04_60_OF.mzML1271 1 CCMSLIB00004694538 447 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864579 42973.8 67.5944 64.2054 5 0.0131683 205.084 1 temp/skin_04_90_UB.mzML447 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00010133612 1833 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864577 167993.0 283.485 43.4308 2 0.019989 460.269 1 temp/skin_10_240_UB.mzML1833 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013654763 1384 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864577 174780.0 213.641 1.34555 3 0.000366211 272.165 1 temp/bld_plt1_02_90_1.mzML1384 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013651275 1555 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864575 35283.2 240.119 2.61163 7 0.000473022 181.122 1 temp/skin_09_120_FH.mzML1555 1 CCMSLIB00003136765 2184 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864551 92217.9 344.025 2.04698 11 0.000579834 283.264 1 temp/bld_plt1_trep_07_120_T2.mzML2184 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013654763 1384 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.86453 121393.0 213.42 0.897032 4 0.000244141 272.165 1 temp/bld_plt2_trep_10_120_T1.mzML1384 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00000207573 1605 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864492 37352.7 237.344 1.42948 2 0.000274658 192.138 1 temp/diphen_calcurve_500ngmL_2_2.mzML1605 1 Massbank:EA021303 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207573 CCMSLIB00010145118 715 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864486 43276.3 106.5 1.24945 3 0.000366211 293.098 1 temp/bld_plt2_blk_02.mzML715 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136956 1827 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864469 221511.0 289.759 4.27571 2 0.00250244 585.271 1 temp/bld_plt2_03_720_1.mzML1827 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003142438 399 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864468 96818.9 62.0989 0.505615 3 9.15527e-05 181.072 1 temp/bld_plt1_03_480_1.mzML399 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00010133244 147 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864462 59208.1 21.5732 0.454287 5 0.000106812 235.119 1 temp/skin_10_720_UB.mzML147 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010152595 2197 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86446 408149.0 339.179 0.10932 3 3.05176e-05 279.159 1 temp/skin_10_0_OF.mzML2197 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152595 CCMSLIB00013643816 1300 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864457 793796.0 199.225 3.9076 7 0.00109863 281.154 1 temp/skin_09_360_OF.mzML1300 1 CCMSLIB00003138424 2017 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864451 58278.1 311.529 29.0843 3 0.0088501 304.3 1 temp/skin_10_30_FH.mzML2017 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005884958 348 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864427 127200.0 53.9966 73.6745 6 0.0134888 183.099 1 temp/skin_09_360_UB.mzML348 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00006679654 111 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864399 1283190.0 16.4897 2.91787 4 0.000473022 162.112 1 temp/skin_01_480_OF.mzML111 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00003135259 3000 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864398 25822.9 470.624 6.10102 2 0.00128174 210.087 1 temp/derm_000092428.mzML3000 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133612 1832 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864389 384726.0 284.901 42.9667 2 0.0197754 460.269 1 temp/skin_07_90_OF.mzML1832 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010148015 1911 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864388 68878.9 294.512 0.609763 7 0.000183105 300.29 1 temp/skin_01_360_OF.mzML1911 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148015 CCMSLIB00003134732 2339 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864361 56941.4 365.293 2.2358 6 0.000671387 300.29 1 temp/skin_02_600_OF.mzML2339 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 1.0 544310 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) 3.0 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 CCMSLIB00010145118 1284 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864358 77378.1 200.029 0.937087 4 0.000274658 293.098 1 temp/bld_plt2_07_0_1.mzML1284 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006366909 789 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86435 59730.5 124.435 12.8952 5 0.00375366 291.086 1 temp/skin_01_720_UB.mzML789 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005720200 279 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864344 48027.5 43.3277 4.01747 3 0.000823975 205.097 1 temp/skin_04_30_OF.mzML279 1 Tryptophan LC-ESI qTof Commercial Naydja M+H 205.098 204.09 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-LIBRARY 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00005720200 CCMSLIB00005463909 1829 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864329 191946.0 292.39 0.939583 13 0.000335693 357.279 1 temp/bld_plt2_07_240_1.mzML1829 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00013643816 1165 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864326 552354.0 181.334 2.49652 6 0.000701904 281.154 1 temp/skin_05_480_OF.mzML1165 1 CCMSLIB00005435780 311 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864319 48589.8 48.0442 2.71199 6 0.000854492 315.08 1 temp/bld_plt1_01_360_1.mzML311 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010149160 2112 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864293 173277.0 324.658 0.101646 7 6.10352e-05 600.468 1 temp/skin_08_720_OF.mzML2112 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005463897 1721 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864292 118122.0 268.885 0.854167 14 0.000305176 357.279 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML1721 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00010139352 1891 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864271 105626.0 284.932 1.32298 2 0.000549316 415.212 1 temp/bld_plt1_blk_02.mzML1891 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010114338 2267 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864267 67796.4 345.39 1.95586 8 0.000518799 265.252 1 temp/skin_03_1440_FH.mzML2267 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010108593 179 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864261 52915.5 26.9655 3.12368 3 0.000518799 166.087 1 temp/derm_000092386.mzML179 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00006367396 447 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86426 24571.2 67.3262 11.5323 3 0.00335693 291.087 1 temp/skin_02_720_UB.mzML447 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003135932 1671 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864257 58375.0 256.573 3.91676 6 0.000717163 183.102 1 temp/skin_04_720_FH.mzML1671 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654421 1589 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864256 125723.0 244.5 1.40103 6 0.000396729 283.17 1 temp/skin_10_720_UB.mzML1589 1 CCMSLIB00013643816 1187 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864253 266707.0 182.086 2.38798 7 0.000671387 281.154 1 temp/skin_09_720_OF.mzML1187 1 CCMSLIB00010149160 2237 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864243 104895.0 347.314 0.609876 7 0.000366211 600.468 1 temp/skin_08_0_FH.mzML2237 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010133612 1846 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864238 394131.0 282.776 43.2982 2 0.019928 460.269 1 temp/derm_000092454.mzML1846 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013648985 2502 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864227 208668.0 396.944 0.65295 12 0.000427246 654.332 1 temp/derm_000092383.mzML2502 1 CCMSLIB00003135932 1669 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864222 57750.7 256.625 3.41675 6 0.00062561 183.102 1 temp/skin_04_240_UB.mzML1669 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000577909 210 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864186 40279.1 32.4206 7.79365 5 0.00141907 182.081 1 temp/bld_plt1_01_600_1.mzML210 1 L-TYROSINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 182.08 181.074 0.0 60-18-4 6057 O=C(O)C(N)Cc1ccc(O)cc1 InChI=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) 1.0 Positive GNPS-EMBL-MCF 182.08 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00000577909 CCMSLIB00010149160 2114 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864181 87358.4 329.832 0.0 6 0.0 600.468 1 temp/skin_08_30_FH.mzML2114 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003136528 2447 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864129 82252.7 387.637 1.13353 9 0.000305176 269.226 1 temp/bld_plt1_01_360_1.mzML2447 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00003139779 114 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864123 442733.0 17.0495 0.0 5 0.0 198.085 1 temp/skin_02_0_FH.mzML114 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00005883630 146 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864092 116137.0 21.5156 1.26377 5 0.000213623 169.036 1 temp/bld_plt2_10_720_1.mzML146 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00003135259 2996 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864083 50251.8 469.863 6.82733 2 0.00143433 210.087 1 temp/derm_000092442.mzML2996 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006675278 144 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.864054 208624.0 21.7213 1.29565 2 0.000335693 259.092 1 temp/skin_04_30_OF.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013643816 1305 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.864002 453346.0 199.294 3.14779 7 0.00088501 281.154 1 temp/skin_01_60_FH.mzML1305 1 CCMSLIB00013654623 1030 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.863997 35646.7 158.474 3.77609 7 0.00112915 299.027 1 temp/bld_plt1_11_0_1.mzML1030 1 CCMSLIB00006681219 244 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86399 45159.8 36.6451 1.04561 5 0.000183105 175.119 1 temp/skin_07_120_OF.mzML244 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010114511 2505 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863988 475607.0 394.448 5.07587 17 0.00323486 637.305 1 temp/derm_000092417.mzML2505 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00013643816 1174 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.863984 829664.0 182.118 1.9538 7 0.000549316 281.153 1 temp/skin_05_60_OF.mzML1174 1 CCMSLIB00006675278 148 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86396 244852.0 21.6143 2.12016 2 0.000549316 259.093 1 temp/skin_09_360_UB.mzML148 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005738623 2088 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863943 73837.1 322.902 0.98362 7 0.000274658 279.232 1 temp/skin_01_240_OF.mzML2088 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005883630 145 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86393 112412.0 21.1449 2.16647 5 0.000366211 169.036 1 temp/bld_plt1_03_360_1.mzML145 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005731255 2379 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863919 42903.6 363.884 1.3021 7 0.000366211 281.247 1 temp/skin_11_30_UB.mzML2379 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013655151 418 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.863902 51087.6 64.1325 2.66113 6 0.00062561 235.093 1 temp/bld_plt1_08_30_1.mzML418 1 CCMSLIB00000221371 106 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863889 996830.0 15.59 2.84616 4 0.000427246 150.113 1 temp/skin_07_0_OF.mzML106 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010114338 2600 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863872 63356.3 414.698 0.805356 8 0.000213623 265.253 1 temp/bld_plt1_02_0_1.mzML2600 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013643816 1283 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.863844 410216.0 199.471 1.30253 7 0.000366211 281.153 1 temp/skin_08_360_UB.mzML1283 1 CCMSLIB00005435564 1374 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863841 135761.0 213.518 3.23485 13 0.00149536 462.267 1 temp/derm_000092385.mzML1374 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00010125664 2241 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863836 55484.2 344.399 1.38061 8 0.000366211 265.253 1 temp/skin_04_480_UB.mzML2241 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013655151 321 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.863833 53931.7 49.2206 2.07698 6 0.000488281 235.092 1 temp/bld_plt1_09_60_1.mzML321 1 CCMSLIB00003135259 2865 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863811 58889.7 453.352 6.82733 2 0.00143433 210.087 1 temp/derm_000092420.mzML2865 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1298 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.863811 613871.0 199.512 2.82216 8 0.000793457 281.154 1 temp/skin_04_360_UB.mzML1298 1 CCMSLIB00010152594 2283 ccms_peak/raw_data/skin_blank_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863799 47626.7 339.9 0.10932 2 3.05176e-05 279.159 1 temp/skin_blank_03.mzML2283 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003138424 1994 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863766 40828.9 314.169 30.1875 3 0.00918579 304.3 1 temp/bld_plt1_09_120_1.mzML1994 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003136870 2698 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863739 69511.7 414.727 0.215472 9 6.10352e-05 283.263 1 temp/skin_03_600_OF.mzML2698 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000223785 1311 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863736 79307.0 205.919 0.476521 2 0.00012207 256.17 1 temp/skin_01_600_FH.mzML1311 1 Massbank:UF411603 Diphenhydramine|2-(diphenylmethyl)oxy-N,N-dimethyl-ethanamine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 256.17 0.0 1.0 58-73-1 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 3.0 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:CCMSLIB00000223785 CCMSLIB00010145118 1856 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863735 40900.1 292.479 1.14533 4 0.000335693 293.098 1 temp/bld_plt1_07_240_1.mzML1856 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006366909 912 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863729 64729.9 140.752 12.371 5 0.00360107 291.086 1 temp/skin_09_720_FH.mzML912 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00006366909 888 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863714 57214.4 138.069 12.1613 5 0.00354004 291.086 1 temp/skin_08_480_UB.mzML888 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00003136765 2602 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863708 143753.0 414.481 0.969623 11 0.000274658 283.263 1 temp/bld_plt1_09_1440_1.mzML2602 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013654763 1358 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.863703 194460.0 213.853 1.34555 4 0.000366211 272.165 1 temp/bld_plt1_01_120_1.mzML1358 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010148015 1910 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863698 114189.0 294.374 0.406509 8 0.00012207 300.29 1 temp/skin_04_240_UB.mzML1910 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148015 CCMSLIB00010152594 2274 ccms_peak/raw_data/skin_blank_23.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863688 57153.4 339.746 0.0 2 0.0 279.159 1 temp/skin_blank_23.mzML2274 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005435779 1478 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863669 72931.9 233.168 4.06072 5 0.00119019 293.098 1 temp/bld_plt2_10_30_1.mzML1478 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135259 2712 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863667 33281.7 430.671 6.97259 2 0.00146484 210.087 1 temp/bld_plt2_01_480_1.mzML2712 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010148019 1917 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863639 302354.0 295.989 0.101627 7 3.05176e-05 300.29 1 temp/skin_02_720_FH.mzML1917 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00000223091 568 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863619 51356.0 87.4959 2.30648 4 0.000671387 291.086 1 temp/skin_04_600_FH.mzML568 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013643816 1181 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.863595 953148.0 181.651 2.06234 7 0.000579834 281.153 1 temp/skin_04_480_UB.mzML1181 1 CCMSLIB00003138424 2082 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863559 46472.5 320.383 29.3852 3 0.00894165 304.3 1 temp/skin_07_360_OF.mzML2082 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005738623 2348 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863557 55475.3 372.874 1.2022 7 0.000335693 279.232 1 temp/bld_plt2_02_30_1.mzML2348 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679657 98 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863548 596320.0 14.5755 0.293293 4 4.57764e-05 156.077 1 temp/bld_plt2_08_1440_1.mzML98 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003136956 1856 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863536 177542.0 289.906 4.58857 2 0.00268555 585.272 1 temp/bld_plt1_11_0_1.mzML1856 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013643816 1146 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.863527 454765.0 180.387 2.60507 6 0.000732422 281.154 1 temp/skin_07_60_FH.mzML1146 1 CCMSLIB00005738623 2066 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863527 99293.1 320.776 0.327873 6 9.15527e-05 279.232 1 temp/skin_09_0_UB.mzML2066 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 1384 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863516 75831.6 214.521 1.04121 4 0.000305176 293.098 1 temp/bld_plt2_04_1440_1.mzML1384 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000567955 1898 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863513 153671.0 290.551 1.95315 11 0.000549316 281.248 1 temp/skin_05_480_UB.mzML1898 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000221371 115 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863505 513184.0 16.9987 2.94781 4 0.000442505 150.113 1 temp/skin_11_0_OF.mzML115 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010151338 2501 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863489 517221.0 382.319 0.842958 7 0.000335693 398.233 1 temp/skin_11_360_OF.mzML2501 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00000221217 781 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863479 69171.5 123.879 2.621 4 0.000762939 291.086 1 temp/skin_01_360_UB.mzML781 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005738623 1973 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863442 63820.2 311.672 0.546456 7 0.000152588 279.232 1 temp/bld_plt1_05_240_1.mzML1973 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003137324 111 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863423 22685.0 16.7335 1.78836 5 0.000289917 162.113 1 temp/bld_plt2_blk_05.mzML111 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00003135932 1893 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863391 52580.4 289.159 3.91676 6 0.000717163 183.102 1 temp/skin_11_600_FH.mzML1893 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435561 1380 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863388 141439.0 214.576 4.25582 11 0.00219727 516.299 1 temp/derm_000092385.mzML1380 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 516.297 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 516.297 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435561 CCMSLIB00013643816 1281 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.863366 476136.0 199.778 2.49652 7 0.000701904 281.154 1 temp/skin_07_600_FH.mzML1281 1 CCMSLIB00013643816 1277 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.863362 395975.0 199.248 4.23323 7 0.00119019 281.154 1 temp/skin_02_360_OF.mzML1277 1 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863362 178640.0 21.4482 2.00237 2 0.000518799 259.093 1 temp/skin_10_90_UB.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005770161 1779 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863343 69097.7 276.747 1.17316 6 0.000335693 286.144 1 temp/skin_04_30_OF.mzML1779 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005770161 CCMSLIB00006120772 349 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863337 38469.1 54.2478 0.779823 5 0.000137329 176.103 1 temp/skin_07_600_OF.mzML349 1 L-Citrulline - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 176.103 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006120772 CCMSLIB00005738623 2363 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863336 84476.9 371.079 1.09291 6 0.000305176 279.232 1 temp/bld_plt2_trep_09_120_T3.mzML2363 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010152594 2268 ccms_peak/raw_data/derm_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863317 69067.0 337.624 0.218639 2 6.10352e-05 279.159 1 temp/derm_blk_05.mzML2268 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010145118 1187 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863314 74201.4 182.674 1.35357 3 0.000396729 293.098 1 temp/bld_plt2_04_0_1.mzML1187 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133612 1844 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863264 450811.0 284.263 42.5025 2 0.0195618 460.269 1 temp/skin_02_360_FH.mzML1844 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135259 2666 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863261 27006.5 422.797 6.46417 2 0.00135803 210.087 1 temp/derm_000092420.mzML2666 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863246 128653.0 15.7436 1.92247 2 0.000701904 365.106 1 temp/skin_05_240_OF.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013643816 1289 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.863238 415300.0 199.391 1.9538 7 0.000549316 281.153 1 temp/skin_10_600_UB.mzML1289 1 CCMSLIB00010148019 1911 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863237 124584.0 293.88 0.914644 7 0.000274658 300.29 1 temp/skin_11_360_UB.mzML1911 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003138672 132 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86323 221408.0 19.3394 5.3339 5 0.000869751 163.06 1 temp/skin_10_60_UB.mzML132 1 Spectral Match to D-(+)-Mannose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 163.061 0.0 1.0 3458284 3.0 Positive GNPS-NIST14-MATCHES 163.061 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138672 CCMSLIB00013643816 1281 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.863214 402203.0 199.439 2.27943 7 0.000640869 281.153 1 temp/skin_03_0_OF.mzML1281 1 CCMSLIB00010139965 1486 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863213 1225490.0 234.622 0.0657306 10 3.05176e-05 464.283 1 temp/derm_000092430.mzML1486 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 464.283 499.297 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" BHTRKEVKTKCXOH-LBSADWJPSA-N 3.0 Positive MCE-DRUG 464.283 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:CCMSLIB00010139965 CCMSLIB00000222459 396 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863205 56447.6 62.169 4.09187 4 0.000839233 205.097 1 temp/skin_08_0_UB.mzML396 1 Massbank:PB006082 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000222459 CCMSLIB00010131993 1401 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863192 69982.6 216.395 4.20338 7 0.00213623 254.107 2 temp/skin_09_1440_OF.mzML1401 1 sotalol (Chimeric precursor selection) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 254.108 272.119 2.0 CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 """InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3""" ZBMZVLHSJCTVON-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 254.108 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H20N2O3S ZBMZVLHSJCTVON-UHFFFAOYSA-N ZBMZVLHSJCTVON Benzenoids Benzene and substituted derivatives Sulfanilides Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131993 CCMSLIB00010108593 295 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863184 143307.0 45.9642 2.48057 4 0.000411987 166.086 1 temp/bld_plt2_10_30_1.mzML295 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00000221371 235 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86318 46983.2 34.8207 2.94781 4 0.000442505 150.113 1 temp/skin_05_0_OF.mzML235 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00003135331 128 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863175 36696.0 19.0512 1.50189 6 0.000488281 325.112 1 temp/skin_01_90_FH.mzML128 1 Spectral Match to Lactose from NIST14 ESI qTof Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 342.116 1.0 63423 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 GUBGYTABKSRVRQ-DCSYEGIMSA-N GUBGYTABKSRVRQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135331 CCMSLIB00006565425 1324 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863171 71660.0 206.247 2.18453 12 0.000793457 363.217 1 temp/bld_plt1_01_360_1.mzML1324 1 Cortisol LC-ESI qTof Commercial Aldo Moreno Ulloa Aldo Moreno Ulloa M+H 363.216 362.209 1.0 50-23-7 5754 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O 1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 3.0 Positive GNPS-LIBRARY 363.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006565425 CCMSLIB00003138556 2373 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863171 48313.7 365.316 1.42278 5 0.000427246 300.289 1 temp/skin_03_30_OF.mzML2373 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00006675278 149 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863169 352329.0 21.7489 0.942293 2 0.000244141 259.092 1 temp/skin_05_90_UB.mzML149 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010133612 1842 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863142 209466.0 284.908 42.1047 2 0.0193787 460.269 1 temp/skin_04_240_OF.mzML1842 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010139352 1801 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863114 72450.5 285.309 2.05797 2 0.000854492 415.212 1 temp/bld_plt2_03_720_1.mzML1801 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003136961 2048 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863107 182260.0 321.208 2.05634 4 0.000915527 445.223 1 temp/derm_000092431.mzML2048 1 Spectral Match to Dioctyl sulfosuccinate from NIST14 ESI QqQ Isolated Data from Lihini Aluwihare Data deposited by daniel M+Na 445.222 0.0 1.0 10041197 3.0 Positive GNPS-NIST14-MATCHES 445.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136961 CCMSLIB00003135259 2701 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863107 42319.8 428.961 7.62627 2 0.00160217 210.088 1 temp/bld_plt2_04_1440_1.mzML2701 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1300 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.863099 452401.0 199.324 2.71361 7 0.000762939 281.154 1 temp/skin_09_90_FH.mzML1300 1 CCMSLIB00013654763 1381 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.863088 198921.0 213.081 0.672774 4 0.000183105 272.165 1 temp/bld_plt2_trep_09_120_T3.mzML1381 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00000567923 2488 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863077 164494.0 392.987 2.49569 11 0.000701904 281.248 1 temp/bld_plt1_01_720_1.mzML2488 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010152594 2225 ccms_peak/raw_data/diphen_1ugmL_test_LC_retention_correct_checkcoltemp.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863072 59328.8 341.706 1.20252 2 0.000335693 279.159 1 temp/diphen_1ugmL_test_LC_retention_correct_checkcoltemp.mzML2225 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000221217 615 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863069 39235.5 94.1143 3.45972 4 0.00100708 291.086 1 temp/skin_03_600_FH.mzML615 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006675278 144 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863068 263529.0 21.4788 1.53123 2 0.000396729 259.092 1 temp/skin_01_0_OF.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010148019 1912 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863065 70273.8 293.7 1.01627 7 0.000305176 300.29 1 temp/skin_04_480_UB.mzML1912 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003135259 2782 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863043 65926.7 440.065 6.46417 2 0.00135803 210.087 1 temp/derm_000092385.mzML2782 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435780 206 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863038 79675.1 31.7794 2.71199 7 0.000854492 315.08 1 temp/bld_plt1_trep_07_120_T2.mzML206 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003138424 1992 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863033 59218.3 313.699 30.3881 3 0.00924683 304.3 1 temp/bld_plt2_01_1440_1.mzML1992 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010149160 2178 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863016 87067.5 332.175 0.406584 6 0.000244141 600.468 1 temp/skin_03_600_UB.mzML2178 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00000567923 2265 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863013 229250.0 348.71 1.73613 11 0.000488281 281.247 1 temp/skin_02_720_FH.mzML2265 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003135259 2902 ccms_peak/raw_data/diphen_calcurve_5ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.863 34143.7 437.799 6.5368 2 0.00137329 210.087 1 temp/diphen_calcurve_5ngmL_2.mzML2902 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435780 203 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862999 102089.0 31.1277 3.19628 6 0.00100708 315.08 1 temp/bld_plt1_05_600_1.mzML203 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135796 1019 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862985 40194.6 152.813 0.900782 3 0.000244141 271.032 1 temp/derm_000092452.mzML1019 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010150325 2413 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862985 563559.0 371.938 0.467623 12 0.000152588 326.306 1 temp/skin_10_480_OF.mzML2413 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00003136870 2264 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86298 129619.0 344.805 0.430943 10 0.00012207 283.263 1 temp/skin_11_1440_OF.mzML2264 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643816 1192 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.862979 1108020.0 181.321 2.17089 7 0.000610352 281.153 1 temp/skin_03_360_OF.mzML1192 1 CCMSLIB00010133612 1849 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862966 455846.0 284.682 43.033 2 0.0198059 460.269 1 temp/skin_04_360_FH.mzML1849 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013655151 230 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.862953 49402.8 34.9176 2.46641 6 0.000579834 235.093 1 temp/bld_plt2_01_30_1.mzML230 1 CCMSLIB00003135932 1782 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862946 47061.2 272.608 4.33344 6 0.000793457 183.102 1 temp/skin_04_600_UB.mzML1782 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134529 1460 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862946 72310.4 226.294 0.832966 4 0.000244141 293.098 1 temp/bld_plt2_11_60_1.mzML1460 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00010144920 1860 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862928 23779.3 283.767 0.479384 3 0.000152588 318.3 1 temp/skin_09_30_FH.mzML1860 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00013654623 1033 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.862913 30458.7 159.076 4.28638 5 0.00128174 299.027 1 temp/bld_plt2_09_0_1.mzML1033 1 CCMSLIB00010138900 1650 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862896 326930.0 259.089 0.813221 14 0.000366211 450.322 1 temp/bld_plt2_04_360_1.mzML1650 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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:CCMSLIB00010138900 CCMSLIB00010114542 2658 ccms_peak/raw_data/derm_000092381.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86285 46823.3 417.087 0.913467 7 0.000244141 267.268 1 temp/derm_000092381.mzML2658 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00003136765 2259 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862849 99687.7 346.547 0.0 10 0.0 283.263 1 temp/skin_04_90_UB.mzML2259 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135259 2984 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862846 33534.5 466.914 6.97259 2 0.00146484 210.087 1 temp/derm_000092450.mzML2984 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136765 2663 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862813 89474.7 413.137 0.107736 11 3.05176e-05 283.263 1 temp/skin_02_360_FH.mzML2663 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005738623 2348 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862767 75873.0 373.315 0.655747 9 0.000183105 279.232 1 temp/bld_plt1_01_60_1.mzML2348 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2056 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862753 108864.0 318.122 0.546456 7 0.000152588 279.232 1 temp/skin_07_720_FH.mzML2056 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135498 1563 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862717 69679.9 245.597 0.728845 6 0.000213623 293.098 1 temp/bld_plt2_08_480_1.mzML1563 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00003137464 2431 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862688 49037.2 386.83 2.38041 8 0.000640869 269.227 1 temp/bld_plt2_08_0_1.mzML2431 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00005883438 632 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862625 46318.4 96.741 1.01688 2 0.000183105 180.066 1 temp/bld_plt2_09_480_1.mzML632 1 HIPPURATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 180.066 0.0 1.0 495-69-2 OC(=O)CNC(=O)C1=CC=CC=C1 InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) 1.0 Positive GNPS-LIBRARY 180.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883438 CCMSLIB00003138424 2028 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862611 65685.6 316.846 29.4855 3 0.00897217 304.3 1 temp/skin_09_60_UB.mzML2028 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003136765 2159 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862574 118337.0 343.414 2.26245 10 0.000640869 283.264 1 temp/bld_plt1_08_600_1.mzML2159 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00000567923 2466 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862573 201734.0 393.106 2.60419 11 0.000732422 281.248 1 temp/bld_plt1_01_600_1.mzML2466 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005746713 1100 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862567 219008.0 170.178 0.168058 5 6.10352e-05 363.18 1 temp/skin_05_0_UB.mzML1100 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00005738623 2344 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862546 65619.5 373.37 0.218582 7 6.10352e-05 279.232 1 temp/bld_plt1_01_0_1.mzML2344 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010111615 183 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862524 63930.1 27.1951 1.99859 6 0.000411987 206.139 1 temp/skin_09_30_OF.mzML183 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00013654763 1367 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.862483 190632.0 213.553 1.56981 4 0.000427246 272.165 1 temp/bld_plt1_01_60_1.mzML1367 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010145118 92 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862471 129841.0 13.636 1.04121 5 0.000305176 293.098 1 temp/bld_plt2_08_360_1.mzML92 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010135642 1664 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86244 109724.0 259.457 0.271074 10 0.00012207 450.322 1 temp/bld_plt1_01_720_1.mzML1664 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00003137464 2434 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862438 41587.9 387.485 1.58694 8 0.000427246 269.226 1 temp/bld_plt1_11_30_1.mzML2434 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00006681690 233 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862434 156879.0 34.5131 87.4268 4 0.0153961 176.118 1 temp/skin_09_90_OF_20200811221253.mzML233 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00010114338 2236 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862431 35580.8 344.595 1.95586 7 0.000518799 265.252 1 temp/skin_05_240_UB.mzML2236 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013643816 1186 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.862399 369719.0 181.709 2.82216 6 0.000793457 281.154 1 temp/skin_08_360_FH.mzML1186 1 CCMSLIB00013643816 1155 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.862318 477128.0 181.103 2.60507 7 0.000732422 281.154 1 temp/skin_07_30_OF.mzML1155 1 CCMSLIB00005738623 2074 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862314 103635.0 321.306 0.109291 6 3.05176e-05 279.232 1 temp/skin_10_30_UB.mzML2074 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010150325 2409 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8623 513168.0 374.239 0.0935246 11 3.05176e-05 326.305 1 temp/skin_10_240_OF.mzML2409 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00005738623 2351 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862259 61365.0 373.001 1.53008 7 0.000427246 279.232 1 temp/bld_plt2_02_360_1.mzML2351 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 1515 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862245 70831.2 226.221 0.416483 3 0.00012207 293.098 1 temp/bld_plt1_blk_02.mzML1515 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1884 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862222 62785.7 288.151 4.83345 6 0.00088501 183.102 1 temp/skin_04_600_FH.mzML1884 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135796 1016 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862201 38127.5 151.973 0.788184 3 0.000213623 271.032 1 temp/derm_000092454.mzML1016 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006367396 307 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862188 37063.8 47.2033 12.6855 4 0.00369263 291.086 1 temp/skin_01_30_UB.mzML307 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003138424 2060 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862179 38958.3 318.941 28.984 3 0.00881958 304.3 1 temp/skin_02_600_FH.mzML2060 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010152594 2146 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862168 72173.0 339.7 5.0287 3 0.00140381 279.158 1 temp/bld_plt2_04_0_1.mzML2146 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010114338 2243 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862164 64857.1 345.888 1.61071 9 0.000427246 265.253 1 temp/skin_04_60_UB.mzML2243 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010133612 1841 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862157 352697.0 283.702 42.9004 2 0.0197449 460.269 1 temp/derm_000092423.mzML1841 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1835 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862132 495510.0 284.329 43.1656 2 0.0198669 460.269 1 temp/skin_02_1440_OF.mzML1835 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003142438 397 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862132 104793.0 61.1108 0.337077 3 6.10352e-05 181.072 1 temp/bld_plt2_03_240_1.mzML397 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00010102901 111 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862117 305725.0 16.6662 0.385158 4 7.62939e-05 198.085 1 temp/skin_07_0_UB.mzML111 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00010114338 2706 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862063 48724.1 414.951 1.15051 8 0.000305176 265.253 1 temp/skin_02_720_UB.mzML2706 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003136956 1841 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86206 146402.0 289.055 4.27571 2 0.00250244 585.271 1 temp/bld_plt2_09_30_1.mzML1841 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013643816 1307 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.862053 461556.0 199.32 2.82216 7 0.000793457 281.154 1 temp/skin_11_0_UB.mzML1307 1 CCMSLIB00003136870 2166 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862052 77795.4 343.17 2.04698 9 0.000579834 283.264 1 temp/bld_plt2_10_90_1.mzML2166 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136069 159 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862042 44962.3 24.1796 2.11632 7 0.000442505 209.092 1 temp/bld_plt2_09_720_1.mzML159 1 Spectral Match to L-Kynurenine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136069 CCMSLIB00000221371 218 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862039 45201.9 32.8091 2.23627 4 0.000335693 150.113 1 temp/skin_10_90_UB.mzML218 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005731255 1891 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.862038 63964.9 292.48 1.41061 9 0.000396729 281.247 1 temp/skin_04_0_FH.mzML1891 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005738623 2056 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861971 140906.0 317.789 0.874329 7 0.000244141 279.232 1 temp/skin_10_0_OF.mzML2056 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654623 1036 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.861969 42435.4 159.8 3.46992 6 0.0010376 299.027 1 temp/bld_plt2_09_480_1.mzML1036 1 CCMSLIB00003136765 2218 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861947 214606.0 343.568 0.323208 12 9.15527e-05 283.263 1 temp/skin_07_0_OF.mzML2218 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003136099 161 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861947 40067.1 24.2094 2.33525 6 0.000488281 209.092 1 temp/bld_plt1_11_0_1.mzML161 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00013643816 1291 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.861929 520083.0 199.589 1.9538 8 0.000549316 281.153 1 temp/skin_04_30_FH.mzML1291 1 CCMSLIB00000567923 2795 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861929 82467.9 449.16 2.38718 10 0.000671387 281.248 1 temp/bld_plt1_02_600_1.mzML2795 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006565425 1312 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861904 100834.0 206.141 2.77268 14 0.00100708 363.217 1 temp/bld_plt1_10_360_1.mzML1312 1 Cortisol LC-ESI qTof Commercial Aldo Moreno Ulloa Aldo Moreno Ulloa M+H 363.216 362.209 1.0 50-23-7 5754 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O 1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 3.0 Positive GNPS-LIBRARY 363.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006565425 CCMSLIB00010133612 1912 ccms_peak/raw_data/skin_blank_23.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861897 1364290.0 284.275 42.9004 2 0.0197449 460.269 1 temp/skin_blank_23.mzML1912 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135932 2018 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861886 46207.5 307.222 4.75012 6 0.000869751 183.102 1 temp/skin_03_720_OF.mzML2018 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2152 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861883 64376.5 343.471 1.5083 9 0.000427246 283.263 1 temp/bld_plt1_07_1440_1.mzML2152 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010125664 2689 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861873 32709.4 413.895 0.920407 8 0.000244141 265.253 1 temp/skin_03_720_UB.mzML2689 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013643816 1156 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.861868 543935.0 180.906 1.30253 6 0.000366211 281.153 1 temp/skin_07_30_UB.mzML1156 1 CCMSLIB00013645344 1537 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.861829 68741.1 237.35 83.9158 6 0.0151978 181.122 1 temp/skin_10_600_UB.mzML1537 1 CCMSLIB00013643816 1279 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.861813 464806.0 199.452 1.51962 7 0.000427246 281.153 1 temp/skin_02_360_UB.mzML1279 1 CCMSLIB00010145118 1474 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861769 75217.9 228.942 0.728845 4 0.000213623 293.098 1 temp/bld_plt2_01_1440_1.mzML1474 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133612 1839 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861761 183571.0 284.66 43.1656 2 0.0198669 460.269 1 temp/skin_08_0_UB.mzML1839 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1901 ccms_peak/raw_data/skin_blank_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861757 224602.0 281.605 43.0993 2 0.0198364 460.269 1 temp/skin_blank_05.mzML1901 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005738623 2345 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861752 81976.9 372.092 1.09291 8 0.000305176 279.232 1 temp/bld_plt2_10_90_1.mzML2345 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005883947 470 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861743 51868.8 72.4693 64.8006 5 0.0132904 205.084 1 temp/skin_04_60_FH.mzML470 1 D-TRYPTOPHAN - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883947 CCMSLIB00010122949 193 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861738 196481.0 28.4952 1.18435 7 0.000244141 206.139 1 temp/skin_04_60_UB.mzML193 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00013643816 1294 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.861673 424659.0 199.296 3.25633 7 0.000915527 281.154 1 temp/skin_08_720_OF.mzML1294 1 CCMSLIB00010129864 2067 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861666 129646.0 318.444 1.0362 6 0.000427246 412.321 1 temp/skin_08_720_UB.mzML2067 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00000205815 293 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861665 157665.0 45.3916 2.29682 2 0.00038147 166.086 1 temp/bld_plt2_08_480_1.mzML293 1 Massbank:CE000280 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205815 CCMSLIB00010148019 1901 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861657 141134.0 293.576 0.203254 7 6.10352e-05 300.29 1 temp/skin_08_720_FH.mzML1901 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010102901 105 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861644 857260.0 15.5021 0.231095 4 4.57764e-05 198.085 1 temp/skin_03_30_UB.mzML105 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003135259 2720 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861643 55104.5 434.644 6.31891 2 0.00132751 210.087 1 temp/derm_000092379.mzML2720 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006356283 1685 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861641 65655.0 262.565 82.9132 2 0.014679 177.055 1 temp/bld_plt2_04_120_1.mzML1685 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00010133612 1871 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861614 155545.0 285.149 42.6352 2 0.0196228 460.269 1 temp/skin_03_600_OF.mzML1871 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013644959 965 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.861597 66548.1 147.441 2.41369 5 0.000762939 316.09 1 temp/bld_plt1_trep_09_120_T2.mzML965 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00000221217 790 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861588 63787.1 123.343 3.35488 4 0.000976562 291.086 1 temp/skin_09_30_OF.mzML790 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013643816 1167 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.861513 831201.0 180.241 3.36488 6 0.000946045 281.154 1 temp/skin_03_30_UB.mzML1167 1 CCMSLIB00010145118 101 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861508 266449.0 15.0635 0.312362 4 9.15527e-05 293.098 1 temp/bld_plt2_05_360_1.mzML101 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005768424 1792 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861473 67662.7 277.294 1.59977 4 0.000457764 286.144 1 temp/skin_01_240_OF.mzML1792 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768424 CCMSLIB00003135259 2751 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861463 72011.4 436.012 6.24628 3 0.00131226 210.087 1 temp/derm_000092388.mzML2751 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1165 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.861446 1153070.0 180.375 2.06234 7 0.000579834 281.153 1 temp/skin_04_30_FH.mzML1165 1 CCMSLIB00013643816 1299 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.86143 320097.0 200.066 1.84526 7 0.000518799 281.153 1 temp/skin_05_0_OF.mzML1299 1 CCMSLIB00010152594 2298 ccms_peak/raw_data/derm_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861382 67536.4 340.013 0.218639 2 6.10352e-05 279.159 1 temp/derm_blk_02.mzML2298 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013655151 214 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.861379 66097.7 33.065 2.46641 6 0.000579834 235.093 1 temp/bld_plt2_08_1440_1.mzML214 1 CCMSLIB00003138966 1181 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861355 103500.0 180.174 2.14031 5 0.000366211 171.102 1 temp/derm_000092418.mzML1181 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00005883630 143 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861352 140707.0 21.3569 1.35404 5 0.000228882 169.036 1 temp/bld_plt2_11_360_1.mzML143 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00003136870 2655 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861321 30367.2 415.115 1.18509 8 0.000335693 283.263 1 temp/skin_01_120_FH.mzML2655 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005763496 1668 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861269 117436.0 250.624 8.74771 2 0.00244141 279.093 1 temp/bld_plt2_blk_01.mzML1668 1 Massbank:LU130902 Sulfamethazine|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide ESI Hybrid FT Isolated Massbank Massbank M+H 279.091 0.0 1.0 57-68-1 CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 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) 3.0 Positive MASSBANK 279.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14N4O2S ASWVTGNCAZCNNR-UHFFFAOYSA-N ASWVTGNCAZCNNR Benzenoids Benzene and substituted derivatives Benzenesulfonamides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763496 CCMSLIB00013650288 2487 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.86123 129591.0 388.988 0.321883 5 0.00012207 379.238 1 temp/skin_04_60_OF.mzML2487 1 CCMSLIB00010150325 2382 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861229 432253.0 370.962 0.0935246 11 3.05176e-05 326.305 1 temp/skin_10_120_UB.mzML2382 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00013643816 1166 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.861225 611943.0 181.353 1.9538 6 0.000549316 281.153 1 temp/skin_10_0_OF.mzML1166 1 CCMSLIB00003137595 649 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861192 57786.2 99.3882 6.8639 2 0.00123596 180.066 1 temp/bld_plt2_03_1440_1.mzML649 1 Spectral Match to Hippuric acid from NIST14 ESI QqQ Isolated Data from Maria Gloria Dominguez-Bello and Pieter Dorrestein Data deposited by abouslimani M+H 180.067 0.0 1.0 495692 3.0 Positive GNPS-NIST14-MATCHES 180.067 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137595 CCMSLIB00005763496 1645 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861188 132261.0 250.051 7.98228 2 0.00222778 279.093 1 temp/derm_000092450.mzML1645 1 Massbank:LU130902 Sulfamethazine|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide ESI Hybrid FT Isolated Massbank Massbank M+H 279.091 0.0 1.0 57-68-1 CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 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) 3.0 Positive MASSBANK 279.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14N4O2S ASWVTGNCAZCNNR-UHFFFAOYSA-N ASWVTGNCAZCNNR Benzenoids Benzene and substituted derivatives Benzenesulfonamides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763496 CCMSLIB00013655151 322 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.861185 62919.9 48.9806 2.2717 6 0.000534058 235.093 1 temp/bld_plt1_05_1440_1.mzML322 1 CCMSLIB00010111615 183 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861172 80001.4 27.769 1.92457 6 0.000396729 206.139 1 temp/skin_07_30_UB.mzML183 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00010114511 2491 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861152 958637.0 394.434 4.9801 21 0.00317383 637.305 1 temp/derm_000092384.mzML2491 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00003134732 2366 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861132 53211.0 364.984 2.94719 6 0.00088501 300.29 1 temp/skin_05_720_UB.mzML2366 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 1.0 544310 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) 3.0 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 CCMSLIB00000567923 1910 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861123 138764.0 294.418 2.49569 10 0.000701904 281.248 1 temp/skin_09_480_UB.mzML1910 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013643816 1288 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.861095 280549.0 199.784 1.73671 8 0.000488281 281.153 1 temp/skin_10_60_OF.mzML1288 1 CCMSLIB00010133612 1811 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861093 99883.9 284.212 43.0993 2 0.0198364 460.269 1 temp/derm_000092407.mzML1811 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010149160 2247 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861051 262960.0 348.161 0.304938 6 0.000183105 600.468 1 temp/skin_10_1440_UB.mzML2247 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003139133 1611 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861021 122376.0 254.808 1.07375 10 0.000457764 426.322 1 temp/bld_plt2_08_0_1.mzML1611 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.322 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 426.322 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139133 CCMSLIB00003135259 3014 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.861006 45020.9 466.982 6.7547 2 0.00141907 210.087 1 temp/derm_000092423.mzML3014 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1299 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.861006 440534.0 199.715 3.03924 7 0.000854492 281.154 1 temp/skin_01_360_OF.mzML1299 1 CCMSLIB00010133612 1851 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860966 157420.0 284.976 42.9004 2 0.0197449 460.269 1 temp/skin_03_720_FH.mzML1851 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003140041 130 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860962 44037.7 19.125 2.53443 7 0.000823975 325.113 1 temp/skin_05_90_FH.mzML130 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00013650515 944 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.860954 112473.0 143.944 30.0665 5 0.00820923 273.027 1 temp/skin_05_600_UB.mzML944 1 CCMSLIB00003135932 1876 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860954 41234.0 286.4 3.33341 6 0.000610352 183.102 1 temp/skin_11_0_UB.mzML1876 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003138424 1994 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860926 40983.4 313.074 29.0843 3 0.0088501 304.3 1 temp/skin_07_60_FH.mzML1994 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013650515 956 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.860903 147523.0 149.143 29.9548 5 0.00817871 273.027 1 temp/skin_07_600_OF.mzML956 1 CCMSLIB00010145118 1814 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860856 80852.6 287.127 0.312362 3 9.15527e-05 293.098 1 temp/bld_plt1_10_1440_1.mzML1814 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010135642 1647 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860806 789368.0 257.08 0.474379 12 0.000213623 450.321 1 temp/derm_000092451.mzML1647 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00003135259 2989 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860775 25170.4 464.327 6.82733 2 0.00143433 210.087 1 temp/skin_09_90_UB.mzML2989 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655151 218 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.860766 49097.2 33.2954 2.46641 6 0.000579834 235.093 1 temp/bld_plt2_trep_10_120_T1.mzML218 1 CCMSLIB00013654623 1044 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.860763 38996.2 160.217 3.46992 6 0.0010376 299.027 1 temp/bld_plt2_04_1440_1.mzML1044 1 CCMSLIB00010148016 1901 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860761 77349.0 293.547 0.609763 7 0.000183105 300.29 1 temp/skin_05_90_FH.mzML1901 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148016 CCMSLIB00013654763 1398 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.860742 180008.0 213.951 1.12129 5 0.000305176 272.165 1 temp/skin_05_360_OF.mzML1398 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00005883946 437 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86074 51862.9 67.6455 65.3958 5 0.0134125 205.084 1 temp/skin_09_600_OF.mzML437 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003139384 132 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860734 69085.6 19.636 0.308107 6 6.10352e-05 198.097 1 temp/skin_02_480_OF.mzML132 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00010145118 1567 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860733 59846.7 248.404 0.624725 3 0.000183105 293.098 1 temp/bld_plt2_10_30_1.mzML1567 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133612 1827 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860732 388526.0 284.412 42.9004 2 0.0197449 460.269 1 temp/skin_02_600_OF.mzML1827 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010151338 2508 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860728 940669.0 382.405 0.689693 7 0.000274658 398.233 1 temp/skin_11_1440_UB.mzML2508 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00003138447 2003 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860726 48102.2 313.76 6.81953 4 0.0020752 304.3 1 temp/derm_000092416.mzML2003 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.302 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138447 CCMSLIB00005884958 294 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860726 96403.2 45.6521 73.3411 6 0.0134277 183.099 1 temp/skin_08_30_FH.mzML294 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00006366743 594 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86072 53655.6 92.4609 13.1049 4 0.0038147 291.086 1 temp/skin_03_30_UB.mzML594 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00006679518 475 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860709 31332.7 72.9457 1.63675 4 0.000335693 205.097 1 temp/bld_plt1_05_240_1.mzML475 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005738623 2067 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8607 51596.2 322.755 1.2022 6 0.000335693 279.232 1 temp/skin_02_90_FH.mzML2067 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010141354 2480 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860694 69000.3 384.807 0.0 4 0.0 311.164 1 temp/skin_10_120_OF.mzML2480 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141354 CCMSLIB00003135259 2932 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860688 60509.3 464.307 6.68207 2 0.00140381 210.087 1 temp/derm_000092386.mzML2932 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435564 1394 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860683 200120.0 213.886 2.77273 14 0.00128174 462.267 1 temp/derm_000092447.mzML1394 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00010133612 1809 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86066 237752.0 285.03 42.6352 2 0.0196228 460.269 1 temp/skin_08_90_FH.mzML1809 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005463880 1857 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860656 210942.0 292.257 1.19583 15 0.000427246 357.279 1 temp/bld_plt2_02_360_1.mzML1857 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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) 1.0 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00013654849 2517 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.860622 107921.0 392.385 3.05788 4 0.00115967 379.238 1 temp/skin_04_30_UB.mzML2517 1 CCMSLIB00000567955 2228 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86059 238929.0 353.071 3.14673 8 0.00088501 281.248 1 temp/bld_plt2_04_0_1.mzML2228 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005435780 282 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860579 81318.6 43.9902 2.51828 7 0.000793457 315.08 1 temp/bld_plt1_11_1440_1.mzML282 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010145118 1273 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860568 71949.5 197.458 1.56181 3 0.000457764 293.098 1 temp/bld_plt2_02_720_1.mzML1273 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133612 1863 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860554 233070.0 284.142 42.4362 2 0.0195312 460.269 1 temp/skin_11_30_UB.mzML1863 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006709940 1974 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860539 73651.3 309.453 1.88642 2 0.000549316 291.196 1 temp/bld_plt1_01_720_1.mzML1974 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00013643816 1309 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.860528 462397.0 201.305 3.14779 8 0.00088501 281.154 1 temp/skin_11_360_UB.mzML1309 1 CCMSLIB00000567923 2126 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860495 150291.0 328.615 0.976573 11 0.000274658 281.247 1 temp/skin_08_720_FH.mzML2126 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010152594 2274 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860484 62827.5 339.582 1.0932 2 0.000305176 279.159 1 temp/bld_plt2_blk_05.mzML2274 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013646220 1845 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.860479 105306.0 286.351 0.723589 8 0.000213623 295.227 1 temp/skin_02_480_UB.mzML1845 1 CCMSLIB00013654623 1034 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.860474 34061.3 159.598 3.87815 6 0.00115967 299.027 1 temp/bld_plt2_02_30_1.mzML1034 1 CCMSLIB00010150325 2383 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860471 578032.0 373.253 0.0935246 11 3.05176e-05 326.305 1 temp/skin_10_360_UB.mzML2383 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00000567955 1914 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86047 278326.0 294.99 3.25524 9 0.000915527 281.248 1 temp/skin_08_720_UB.mzML1914 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010148019 1919 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860456 99523.4 295.292 0.304881 8 9.15527e-05 300.29 1 temp/skin_08_600_UB.mzML1919 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003135915 137 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860445 39365.6 20.0704 0.932091 6 0.000335693 360.151 1 temp/skin_08_240_FH.mzML137 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+NH4 360.151 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.151 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:CCMSLIB00003135915 CCMSLIB00003136615 1613 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860416 253767.0 253.778 0.687211 13 0.000244141 355.263 1 temp/bld_plt1_07_600_1.mzML1613 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 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00003136765 2595 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860411 335862.0 413.64 0.754151 12 0.000213623 283.263 1 temp/bld_plt1_11_30_1.mzML2595 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010129864 2090 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860406 86719.0 315.618 1.11021 4 0.000457764 412.321 1 temp/skin_11_90_FH.mzML2090 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00010148019 1907 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860329 92576.3 293.419 0.203254 7 6.10352e-05 300.29 1 temp/skin_04_1440_UB.mzML1907 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010114338 2223 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860311 78916.5 345.115 1.03546 8 0.000274658 265.253 1 temp/skin_08_480_FH.mzML2223 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00000207587 1874 ccms_peak/raw_data/diphen_1ugmL_test_LC_retention.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860303 64622.9 295.889 0.73268 2 0.000167847 229.086 1 temp/diphen_1ugmL_test_LC_retention.mzML1874 1 Massbank:EA023003 Benzophenone-3|2-Hydroxy-4-methoxybenzophenone|(2-hydroxy-4-methoxy-phenyl)-phenyl-methanone ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 229.086 0.0 1.0 131-57-7 c1(C(c2ccccc2)=O)c(cc(OC)cc1)O 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207587 CCMSLIB00013643816 1273 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.860295 359510.0 199.877 2.82216 7 0.000793457 281.154 1 temp/skin_02_120_UB.mzML1273 1 CCMSLIB00003136956 1833 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860251 137888.0 289.999 4.17143 2 0.00244141 585.271 1 temp/bld_plt1_08_600_1.mzML1833 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00006681219 276 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860251 40058.0 41.4356 0.261401 5 4.57764e-05 175.119 1 temp/skin_11_120_OF.mzML276 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010145118 1386 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860237 30752.3 213.722 0.0 2 0.0 293.098 1 temp/bld_plt2_trep_10_120_T3.mzML1386 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000567955 2375 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860226 37659.5 365.785 1.19359 7 0.000335693 281.247 1 temp/skin_03_30_OF.mzML2375 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010145118 1381 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860168 57826.9 215.43 0.937087 3 0.000274658 293.098 1 temp/bld_plt2_07_0_1.mzML1381 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133612 1821 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860167 433588.0 284.383 42.7678 2 0.0196838 460.269 1 temp/skin_08_0_OF.mzML1821 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006681690 285 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860156 53212.1 43.4123 1.03976 5 0.000183105 176.103 1 temp/skin_09_480_OF.mzML285 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00003135932 1667 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860148 66765.9 255.585 3.41675 6 0.00062561 183.102 1 temp/skin_03_1440_OF.mzML1667 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1278 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.86014 345639.0 200.38 2.9307 8 0.000823975 281.154 1 temp/skin_01_720_FH.mzML1278 1 CCMSLIB00005765733 945 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86009 29201.9 145.166 2.66161 3 0.000564575 212.119 1 temp/bld_plt2_09_0_1.mzML945 1 Massbank:LU084502 1,3-Diphenylguanidine|1,2-diphenylguanidine ESI Hybrid FT Isolated Massbank Massbank M+H 212.118 0.0 1.0 102-06-7 N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) 3.0 Positive MASSBANK 212.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H13N3 OWRCNXZUPFZXOS-UHFFFAOYSA-N OWRCNXZUPFZXOS Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765733 CCMSLIB00005738623 2734 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860087 63205.8 437.34 0.437164 8 0.00012207 279.232 1 temp/bld_plt1_02_60_1.mzML2734 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464192 302 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860058 27070.8 45.6632 0.435669 5 7.62939e-05 175.119 1 temp/skin_05_600_UB.mzML302 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00005758428 907 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860057 52356.3 137.793 2.621 4 0.000762939 291.086 1 temp/skin_11_120_FH.mzML907 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00010145118 202 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860047 44165.5 30.6009 0.728845 2 0.000213623 293.098 1 temp/bld_plt1_blk_03.mzML202 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005758428 876 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.86004 49400.4 137.85 0.94356 4 0.000274658 291.087 1 temp/skin_08_120_OF.mzML876 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00005883750 150 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860032 40397.4 22.281 0.759676 5 0.000183105 241.031 1 temp/bld_plt1_10_0_1.mzML150 1 CYSTINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 241.031 0.0 1.0 56-89-3 N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 1.0 Positive GNPS-LIBRARY 241.031 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12N2O4S2 LEVWYRKDKASIDU-IMJSIDKUSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883750 CCMSLIB00010149160 2232 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860023 118932.0 346.795 0.203292 7 0.00012207 600.468 1 temp/skin_09_0_UB.mzML2232 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010148019 1859 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860019 103051.0 294.472 0.914644 7 0.000274658 300.29 1 temp/bld_plt1_08_240_1.mzML1859 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003136765 2205 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860014 117809.0 343.921 0.215472 12 6.10352e-05 283.263 1 temp/skin_08_30_FH.mzML2205 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013643816 1160 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.86001 640664.0 181.17 2.38798 6 0.000671387 281.154 1 temp/skin_08_60_OF.mzML1160 1 CCMSLIB00013654763 1381 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.860002 205018.0 213.217 1.12129 4 0.000305176 272.165 1 temp/bld_plt2_09_90_1.mzML1381 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003135796 997 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.860001 38939.7 154.676 0.450391 3 0.00012207 271.032 1 temp/bld_plt1_07_30_1.mzML997 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135796 992 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859998 35844.7 154.084 0.0 4 0.0 271.032 1 temp/bld_plt1_10_1440_1.mzML992 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010133612 1863 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85998 98278.9 284.18 42.1047 2 0.0193787 460.269 1 temp/skin_11_90_OF.mzML1863 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003136439 132 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859977 21401.5 19.5555 0.469338 4 0.000152588 325.113 1 temp/skin_04_0_OF.mzML132 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI qTof Isolated Data from PC Dorrestein Data deposited by daniel M+H-H2O 325.113 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 325.113 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:CCMSLIB00003136439 CCMSLIB00003136956 1844 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859965 132780.0 289.721 4.06714 2 0.00238037 585.271 1 temp/bld_plt1_11_1440_1.mzML1844 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003138962 133 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859961 33051.0 19.3879 2.9099 5 0.000946045 325.113 1 temp/skin_04_720_UB.mzML133 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H-H2O 325.112 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 325.112 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:CCMSLIB00003138962 CCMSLIB00013643816 1151 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.859941 537906.0 181.461 2.60507 6 0.000732422 281.154 1 temp/skin_04_60_OF.mzML1151 1 CCMSLIB00005463897 1838 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859941 301475.0 292.194 0.683333 14 0.000244141 357.279 1 temp/bld_plt2_08_360_1.mzML1838 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00013643816 1191 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85993 478278.0 181.609 1.84526 6 0.000518799 281.153 1 temp/skin_11_0_UB.mzML1191 1 CCMSLIB00010145118 1288 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859927 46090.1 197.857 1.14533 3 0.000335693 293.098 1 temp/bld_plt2_03_240_1.mzML1288 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136956 1891 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859917 216306.0 299.499 3.33714 2 0.00195312 585.271 1 temp/bld_plt1_10_360_1.mzML1891 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013655151 227 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85989 56866.9 34.7521 2.85585 6 0.000671387 235.093 1 temp/bld_plt2_02_30_1.mzML227 1 CCMSLIB00006678577 164 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859845 25225.0 24.8385 1.2708 3 0.000259399 204.123 1 temp/bld_plt2_09_240_1.mzML164 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00010102901 110 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859825 585020.0 16.2366 0.539221 4 0.000106812 198.085 1 temp/skin_02_360_OF.mzML110 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00006121237 2828 ccms_peak/raw_data/diphen_calcurve_blk_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859815 51608.1 434.087 2.14434 2 0.000549316 256.169 1 temp/diphen_calcurve_blk_1.mzML2828 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121237 CCMSLIB00005436240 115 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859807 143668.0 16.8899 2.67474 2 0.000976562 365.106 1 temp/skin_07_60_UB.mzML115 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005731255 1887 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859803 140233.0 291.415 1.84464 10 0.000518799 281.248 1 temp/skin_04_240_FH.mzML1887 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005738623 2608 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859793 38085.8 418.687 0.437164 6 0.00012207 279.232 1 temp/bld_plt1_02_600_1.mzML2608 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 1275 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859785 64993.6 196.631 1.45769 3 0.000427246 293.098 1 temp/bld_plt2_03_1440_1.mzML1275 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133612 1914 ccms_peak/raw_data/skin_blank_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859762 1184690.0 283.963 42.5025 2 0.0195618 460.269 1 temp/skin_blank_04.mzML1914 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006356283 1708 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859756 39501.1 262.152 81.6204 2 0.0144501 177.054 1 temp/derm_000092375.mzML1708 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00005738623 2082 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859748 106318.0 320.737 0.218582 7 6.10352e-05 279.232 1 temp/skin_04_720_UB.mzML2082 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010149160 2131 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859736 66873.9 331.365 0.203292 6 0.00012207 600.468 1 temp/skin_05_60_UB.mzML2131 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013654763 1389 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.859735 179192.0 214.041 1.34555 3 0.000366211 272.165 1 temp/skin_08_600_FH.mzML1389 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010102901 104 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859728 792032.0 15.2588 0.0770315 4 1.52588e-05 198.085 1 temp/skin_02_600_UB.mzML104 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00005738623 2085 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859724 64993.1 323.561 1.42078 7 0.000396729 279.232 1 temp/skin_04_30_OF.mzML2085 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 1823 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859694 56791.5 287.631 0.728845 3 0.000213623 293.098 1 temp/bld_plt1_01_600_1.mzML1823 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013651275 1564 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.859673 55342.7 240.387 2.27464 7 0.000411987 181.122 1 temp/skin_04_720_FH.mzML1564 1 CCMSLIB00013645624 2532 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.859663 195457.0 396.738 0.186557 11 0.00012207 654.332 1 temp/derm_000092427.mzML2532 1 CCMSLIB00010133612 1832 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859639 448985.0 283.99 43.2982 2 0.019928 460.269 1 temp/skin_10_240_OF.mzML1832 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1815 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859629 584967.0 282.456 42.9667 2 0.0197754 460.269 1 temp/derm_000092372.mzML1815 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135259 2710 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859617 36718.2 426.623 7.62627 2 0.00160217 210.088 1 temp/bld_plt1_trep_09_120_T2.mzML2710 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006679657 97 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859605 593379.0 14.5401 0.195529 4 3.05176e-05 156.077 1 temp/bld_plt2_03_60_1.mzML97 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00010133612 1818 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859599 358387.0 283.54 43.2319 2 0.0198975 460.269 1 temp/skin_01_360_UB.mzML1818 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010114338 2239 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859543 32089.3 349.93 2.18597 8 0.000579834 265.252 1 temp/skin_02_480_FH.mzML2239 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013643816 1289 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.859467 408575.0 199.977 4.01614 7 0.00112915 281.154 1 temp/skin_02_1440_OF.mzML1289 1 CCMSLIB00005884718 200 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859461 27203.5 30.4387 0.589884 6 0.000106812 181.072 1 temp/bld_plt2_07_240_1.mzML200 1 THEOBROMINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 181.072 0.0 1.0 83-67-0 CN1C=NC2=C1C(=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) 1.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884718 CCMSLIB00005883630 142 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859456 109015.0 21.2146 1.71512 5 0.000289917 169.036 1 temp/bld_plt1_trep_09_120_T3.mzML142 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010133612 1826 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85945 258539.0 284.052 43.3645 2 0.0199585 460.269 1 temp/skin_02_120_FH.mzML1826 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005736064 2163 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85944 45231.1 328.215 2.49569 9 0.000701904 281.248 1 temp/skin_11_0_OF.mzML2163 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013643816 1287 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.859438 395470.0 200.126 1.9538 7 0.000549316 281.153 1 temp/skin_10_1440_FH.mzML1287 1 CCMSLIB00005731255 2290 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859438 94380.9 354.484 1.3021 7 0.000366211 281.247 1 temp/skin_08_720_FH.mzML2290 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135259 2456 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859429 27451.7 391.058 6.82733 2 0.00143433 210.087 1 temp/bld_plt1_05_60_1.mzML2456 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005736064 2100 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859427 57277.4 328.259 2.06165 10 0.000579834 281.248 1 temp/skin_07_60_OF.mzML2100 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00006121237 1314 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859417 63039.3 204.595 0.11913 2 3.05176e-05 256.17 1 temp/bld_plt2_08_0_1.mzML1314 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121237 CCMSLIB00010133612 1925 ccms_peak/raw_data/derm_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859392 208854.0 283.861 43.4308 2 0.019989 460.269 1 temp/derm_blk_02.mzML1925 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005738623 2343 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859384 95418.6 373.377 0.546456 7 0.000152588 279.232 1 temp/bld_plt1_10_60_1.mzML2343 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134732 2375 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859374 42938.1 364.628 1.72767 5 0.000518799 300.29 1 temp/skin_11_90_UB.mzML2375 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 1.0 544310 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) 3.0 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 CCMSLIB00010133244 145 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859333 93119.4 21.6963 1.23307 6 0.000289917 235.119 1 temp/skin_02_480_OF.mzML145 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005738623 2342 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85933 77280.7 372.676 0.437164 7 0.00012207 279.232 1 temp/bld_plt1_05_240_1.mzML2342 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010152594 2271 ccms_peak/raw_data/skin_blank_15.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859324 49678.2 339.107 0.437279 2 0.00012207 279.159 1 temp/skin_blank_15.mzML2271 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010139352 1875 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859298 1125690.0 285.271 0.367495 3 0.000152588 415.211 1 temp/skin_11_1440_OF.mzML1875 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010113123 2506 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859266 37961.3 389.479 1.46722 3 0.000427246 291.195 1 temp/skin_07_720_OF.mzML2506 1 Octinoxate CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 """InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+""" 3.0 Positive BERKELEY-LAB 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113123 CCMSLIB00013643816 1281 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.859224 596912.0 198.434 3.9076 7 0.00109863 281.154 1 temp/skin_08_30_OF.mzML1281 1 CCMSLIB00010102901 103 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859216 1193130.0 15.2723 0.154063 4 3.05176e-05 198.085 1 temp/skin_04_480_UB.mzML103 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00005435780 220 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859209 84249.9 34.5576 2.51828 6 0.000793457 315.08 1 temp/bld_plt1_09_1440_1.mzML220 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00004694538 445 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859209 48289.6 67.8695 64.2054 4 0.0131683 205.084 1 temp/skin_05_90_UB.mzML445 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00010133612 1894 ccms_peak/raw_data/skin_blank_28.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85917 786430.0 282.355 43.2319 2 0.0198975 460.269 1 temp/skin_blank_28.mzML1894 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1142 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.859163 657802.0 180.595 4.12469 6 0.00115967 281.154 1 temp/skin_01_30_OF.mzML1142 1 CCMSLIB00005738623 2784 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859112 79542.0 445.147 0.437164 7 0.00012207 279.232 1 temp/bld_plt2_10_30_1.mzML2784 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010131993 1431 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859095 76432.8 221.731 3.96319 7 0.00201416 254.107 2 temp/skin_10_1440_OF.mzML1431 1 sotalol (Chimeric precursor selection) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 254.108 272.119 2.0 CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 """InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3""" ZBMZVLHSJCTVON-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 254.108 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H20N2O3S ZBMZVLHSJCTVON-UHFFFAOYSA-N ZBMZVLHSJCTVON Benzenoids Benzene and substituted derivatives Sulfanilides Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131993 CCMSLIB00006678666 367 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859071 35044.5 54.9154 2.60393 4 0.000534058 205.098 1 temp/bld_plt2_blk_02.mzML367 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00000567923 1895 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859067 95610.9 291.836 1.41061 10 0.000396729 281.247 1 temp/skin_05_360_UB.mzML1895 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003138424 2059 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859067 105365.0 314.783 29.7864 3 0.00906372 304.3 1 temp/skin_03_360_FH.mzML2059 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003137206 131 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859049 61990.7 19.3792 0.677886 6 0.000244141 360.15 1 temp/skin_05_60_FH.mzML131 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Piel, Dittmann Data deposited by eriche M+NH4 360.15 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.15 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:CCMSLIB00003137206 CCMSLIB00013655151 223 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.859045 52866.8 33.6799 2.79094 7 0.000656128 235.093 1 temp/bld_plt2_10_90_1.mzML223 1 CCMSLIB00005738623 2341 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.859033 101318.0 373.525 0.437164 7 0.00012207 279.232 1 temp/bld_plt1_02_60_1.mzML2341 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2605 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858998 27207.1 417.027 7.11785 2 0.00149536 210.087 1 temp/bld_plt1_07_600_1.mzML2605 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136956 1850 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858987 193256.0 289.819 4.58857 2 0.00268555 585.272 1 temp/bld_plt1_trep_07_120_T2.mzML1850 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005435780 214 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85898 85361.2 32.7528 2.51828 7 0.000793457 315.08 1 temp/bld_plt1_11_30_1.mzML214 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135259 2869 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858972 50308.0 452.016 6.46417 3 0.00135803 210.087 1 temp/derm_000092417.mzML2869 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1577 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858967 54753.3 249.381 0.208242 3 6.10352e-05 293.098 1 temp/bld_plt2_10_720_1.mzML1577 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010150325 2394 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858925 324655.0 371.18 0.841721 10 0.000274658 326.306 1 temp/skin_10_1440_OF.mzML2394 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00003136765 2239 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858882 274720.0 345.331 0.107736 12 3.05176e-05 283.263 1 temp/skin_05_0_OF.mzML2239 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135259 2741 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858767 24422.8 435.15 5.15681 2 0.00108337 210.087 1 temp/skin_07_60_FH.mzML2741 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005736064 2488 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858754 105308.0 393.624 3.25524 11 0.000915527 281.248 1 temp/bld_plt2_09_30_1.mzML2488 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003135259 2964 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858744 37398.4 469.778 6.5368 2 0.00137329 210.087 1 temp/derm_000092383.mzML2964 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2769 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858742 23493.1 440.0 7.33575 2 0.00154114 210.088 1 temp/bld_plt1_10_600_1.mzML2769 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1678 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858741 48222.1 264.191 0.104121 3 3.05176e-05 293.098 1 temp/bld_plt1_04_600_1.mzML1678 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435780 108 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85872 562757.0 16.5867 3.97113 11 0.00125122 315.08 1 temp/bld_plt2_trep_09_120_T2.mzML108 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003138424 2074 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858677 100241.0 317.155 29.5858 3 0.00900269 304.3 1 temp/skin_04_360_OF.mzML2074 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013643816 1283 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.858667 462224.0 199.347 3.14779 7 0.00088501 281.154 1 temp/skin_02_90_OF.mzML1283 1 CCMSLIB00013643816 1168 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.858663 367286.0 182.203 1.62817 7 0.000457764 281.153 1 temp/skin_02_480_OF.mzML1168 1 CCMSLIB00005435780 208 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858642 91753.9 31.6674 3.09942 8 0.000976562 315.08 1 temp/bld_plt1_09_600_1.mzML208 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005758428 891 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858606 38379.8 138.809 2.20164 4 0.000640869 291.086 1 temp/skin_07_90_UB.mzML891 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00003134732 2368 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8586 45065.1 364.651 2.74394 4 0.000823975 300.29 1 temp/skin_09_120_UB.mzML2368 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 1.0 544310 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) 3.0 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 CCMSLIB00000223091 601 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858597 32633.4 95.7061 2.20164 4 0.000640869 291.086 1 temp/skin_02_0_UB.mzML601 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00010133612 1825 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858592 397898.0 284.531 43.1656 2 0.0198669 460.269 1 temp/skin_01_0_OF.mzML1825 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005736064 2136 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858572 71067.6 327.963 1.73613 9 0.000488281 281.247 1 temp/skin_04_60_FH.mzML2136 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005762905 221 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858545 29248.5 34.0219 0.415926 7 9.15527e-05 220.118 1 temp/bld_plt2_10_30_1.mzML221 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1.0 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 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)/t7-/m0/s1 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00003136956 1839 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858494 124328.0 288.585 3.96285 2 0.00231934 585.271 1 temp/bld_plt2_10_240_1.mzML1839 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005884957 337 ccms_peak/raw_data/skin_blank_25.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858492 93785.6 50.1901 74.4246 6 0.0136261 183.1 1 temp/skin_blank_25.mzML337 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2767 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858489 59780.7 437.688 6.68207 2 0.00140381 210.087 1 temp/derm_000092421.mzML2767 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005766542 1657 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858463 281898.0 251.77 8.20097 4 0.00228882 279.093 1 temp/skin_03_90_UB.mzML1657 1 Massbank:LU130903 Sulfamethazine|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide ESI Hybrid FT Isolated Massbank Massbank M+H 279.091 0.0 1.0 57-68-1 CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 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) 3.0 Positive MASSBANK 279.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14N4O2S ASWVTGNCAZCNNR-UHFFFAOYSA-N ASWVTGNCAZCNNR Benzenoids Benzene and substituted derivatives Benzenesulfonamides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766542 CCMSLIB00013655151 228 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.858429 56405.9 34.8846 2.59622 6 0.000610352 235.093 1 temp/bld_plt2_03_720_1.mzML228 1 CCMSLIB00013650515 931 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.858429 144798.0 147.307 30.8489 5 0.00842285 273.027 1 temp/skin_04_60_OF.mzML931 1 CCMSLIB00010133244 146 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858422 49138.4 21.4275 0.259593 5 6.10352e-05 235.119 1 temp/skin_08_240_UB.mzML146 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005766542 1617 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858388 154324.0 252.122 8.52901 3 0.00238037 279.093 1 temp/skin_07_120_OF.mzML1617 1 Massbank:LU130903 Sulfamethazine|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide ESI Hybrid FT Isolated Massbank Massbank M+H 279.091 0.0 1.0 57-68-1 CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 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) 3.0 Positive MASSBANK 279.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14N4O2S ASWVTGNCAZCNNR-UHFFFAOYSA-N ASWVTGNCAZCNNR Benzenoids Benzene and substituted derivatives Benzenesulfonamides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766542 CCMSLIB00010114338 2218 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858356 38236.8 344.154 0.345152 8 9.15527e-05 265.253 1 temp/skin_08_30_OF.mzML2218 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010133612 1854 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858349 135849.0 285.364 42.7678 2 0.0196838 460.269 1 temp/skin_05_360_UB.mzML1854 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1897 ccms_peak/raw_data/skin_blank_21.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858329 776810.0 282.957 43.2982 2 0.019928 460.269 1 temp/skin_blank_21.mzML1897 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000567955 2363 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858326 39751.0 365.574 1.41061 8 0.000396729 281.247 1 temp/skin_05_30_FH.mzML2363 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567955 1883 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858296 79690.3 291.885 2.27867 9 0.000640869 281.248 1 temp/skin_10_240_OF.mzML1883 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010150578 160 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858261 50663.9 23.6247 0.62955 3 0.000137329 218.139 1 temp/bld_plt1_02_90_1.mzML160 1 Propionylcarnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 217.131 1.0 CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3""" UFAHZIUFPNSHSL-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-UHFFFAOYSA-N UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010150578 CCMSLIB00005435515 1482 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8582 250018.0 232.618 0.496457 14 0.000213623 430.295 1 temp/bld_plt1_05_480_1.mzML1482 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00003135796 1009 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858182 38711.9 152.644 0.675586 3 0.000183105 271.032 1 temp/derm_000092380.mzML1009 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010133612 1831 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858181 360983.0 283.815 43.4308 2 0.019989 460.269 1 temp/skin_02_60_FH.mzML1831 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000205815 259 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858164 367124.0 40.5241 1.37809 2 0.000228882 166.086 1 temp/bld_plt1_02_480_1.mzML259 1 Massbank:CE000280 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205815 CCMSLIB00010133612 1822 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858152 197637.0 284.627 42.9667 2 0.0197754 460.269 1 temp/skin_04_0_OF.mzML1822 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000221217 878 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858151 66188.2 137.769 1.99196 4 0.000579834 291.086 1 temp/skin_04_30_UB.mzML878 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005435779 1277 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85812 70011.1 196.502 4.26896 4 0.00125122 293.098 1 temp/bld_plt2_08_1440_1.mzML1277 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010133612 1819 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858086 513326.0 283.766 42.6352 2 0.0196228 460.269 1 temp/skin_02_90_FH.mzML1819 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010149160 2247 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858066 138167.0 349.615 0.304938 7 0.000183105 600.468 1 temp/skin_07_240_OF.mzML2247 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005768424 1805 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858019 55599.1 278.8 0.106651 4 3.05176e-05 286.144 1 temp/skin_07_480_UB.mzML1805 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768424 CCMSLIB00010133612 1828 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.858014 288221.0 283.843 43.033 2 0.0198059 460.269 1 temp/skin_09_600_UB.mzML1828 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857989 145107.0 16.3901 2.08964 2 0.000762939 365.106 1 temp/skin_05_720_OF.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010125664 2536 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857984 29177.8 388.529 0.230102 7 6.10352e-05 265.253 1 temp/skin_11_480_FH.mzML2536 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010151338 2508 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857963 609021.0 381.29 0.919591 7 0.000366211 398.233 1 temp/skin_11_90_FH.mzML2508 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00013654623 1045 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.857941 40347.3 159.423 3.67404 6 0.00109863 299.027 1 temp/bld_plt2_01_30_1.mzML1045 1 CCMSLIB00010133612 1832 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857938 451106.0 284.933 42.2373 2 0.0194397 460.269 1 temp/skin_09_1440_FH.mzML1832 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000424785 388 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857937 156840.0 59.4229 5.5618 2 0.00100708 181.072 1 temp/bld_plt1_02_60_1.mzML388 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00003135259 2692 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857934 39231.4 421.933 6.82733 2 0.00143433 210.087 1 temp/derm_000092424.mzML2692 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435780 210 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857929 45605.1 32.225 3.00256 4 0.000946045 315.08 1 temp/bld_plt2_02_120_1.mzML210 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013655151 420 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.857924 32146.8 64.6971 2.85585 6 0.000671387 235.093 1 temp/bld_plt1_trep_07_120_T3.mzML420 1 CCMSLIB00000223091 524 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857913 49505.8 79.1849 2.20164 4 0.000640869 291.086 1 temp/skin_03_1440_UB.mzML524 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00010152594 2164 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85791 58417.0 339.406 0.546598 2 0.000152588 279.159 1 temp/derm_000092456.mzML2164 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010145118 1818 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857908 71482.9 287.497 0.416483 3 0.00012207 293.098 1 temp/bld_plt1_08_600_1.mzML1818 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 514 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857865 90980.8 80.6181 4.0001 5 0.000732422 183.102 1 temp/skin_02_60_FH.mzML514 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005731255 1859 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857827 63405.9 291.786 2.38718 8 0.000671387 281.248 1 temp/skin_07_120_FH.mzML1859 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010129864 2052 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857817 60406.5 317.582 0.740141 5 0.000305176 412.321 1 temp/skin_07_720_FH.mzML2052 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00010145118 227 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857816 52851.3 34.553 1.35357 3 0.000396729 293.098 1 temp/bld_plt1_blk_02.mzML227 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010114338 2526 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857799 28858.8 394.586 1.72576 7 0.000457764 265.253 1 temp/skin_08_1440_UB.mzML2526 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005435780 208 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857796 91818.2 31.9829 2.80885 7 0.00088501 315.08 1 temp/bld_plt1_07_30_1.mzML208 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003136870 2249 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85779 94609.3 344.886 1.40057 9 0.000396729 283.263 1 temp/skin_04_600_OF.mzML2249 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010133612 1832 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857788 104774.0 285.323 42.1047 2 0.0193787 460.269 1 temp/skin_02_60_OF.mzML1832 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00004691487 321 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857779 48441.1 47.6203 1.78229 6 0.000518799 291.087 1 temp/skin_07_360_UB.mzML321 1 (-)-epicatechin ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF000424 [M+H]+ 291.086 0.0 1.0 Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 positive MONA 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004691487 CCMSLIB00006709940 1928 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857755 97858.2 309.294 2.20082 2 0.000640869 291.196 1 temp/bld_plt1_10_0_1.mzML1928 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00006116799 201 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85775 30005.2 30.8705 0.0 6 0.0 181.072 1 temp/bld_plt1_10_60_1.mzML201 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116799 CCMSLIB00003138334 1618 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857749 99241.8 254.7 1.57484 8 0.000671387 426.322 1 temp/bld_plt1_10_60_1.mzML1618 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from PDorrestein Data deposited by amelnik M+NH4 426.321 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138334 CCMSLIB00010139350 1894 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857744 69636.4 284.99 1.61698 2 0.000671387 415.212 1 temp/bld_plt2_blk_01.mzML1894 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139350 CCMSLIB00006681219 308 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857728 27595.8 47.3019 0.261401 5 4.57764e-05 175.119 1 temp/skin_04_360_UB.mzML308 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013651275 1560 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.857708 56804.2 240.727 2.27464 7 0.000411987 181.122 1 temp/skin_04_480_OF.mzML1560 1 CCMSLIB00003138424 2060 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857669 45565.6 319.014 29.6861 3 0.0090332 304.3 1 temp/skin_10_30_UB.mzML2060 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003139536 1493 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857663 109857.0 233.145 0.458108 12 0.000213623 466.316 1 temp/bld_plt1_05_240_1.mzML1493 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00013650515 934 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.857661 121348.0 142.782 31.4078 5 0.00857544 273.027 1 temp/skin_05_120_OF.mzML934 1 CCMSLIB00005738623 2741 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857653 86809.5 437.437 0.218582 7 6.10352e-05 279.232 1 temp/bld_plt1_02_0_1.mzML2741 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136956 2721 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857614 85377.8 432.078 2.08571 3 0.0012207 585.27 1 temp/bld_plt2_07_90_1.mzML2721 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013654763 1374 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.857603 146082.0 213.509 0.560645 3 0.000152588 272.165 1 temp/bld_plt2_02_360_1.mzML1374 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013643816 1176 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.857561 711477.0 181.104 2.17089 6 0.000610352 281.153 1 temp/skin_08_720_OF.mzML1176 1 CCMSLIB00010150325 2403 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857561 341017.0 372.847 0.654672 11 0.000213623 326.305 1 temp/skin_10_1440_UB.mzML2403 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00010133612 1823 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857525 311858.0 284.417 42.4362 2 0.0195312 460.269 1 temp/skin_01_240_UB.mzML1823 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003138786 1763 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857521 27997.7 276.913 0.743624 7 0.000152588 205.195 1 temp/bld_plt1_11_1440_1.mzML1763 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.195 0.0 1.0 515695 3.0 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138786 CCMSLIB00003135932 1791 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85752 55319.0 273.519 3.00007 6 0.000549316 183.102 1 temp/skin_11_600_FH.mzML1791 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005731255 1905 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857519 128637.0 291.206 1.95315 9 0.000549316 281.248 1 temp/skin_03_360_FH.mzML1905 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010133612 1861 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857493 182068.0 283.872 42.3036 2 0.0194702 460.269 1 temp/skin_03_60_OF.mzML1861 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1843 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857487 299863.0 283.933 43.2982 2 0.019928 460.269 1 temp/derm_000092448.mzML1843 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010148019 1917 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857483 171654.0 296.212 0.203254 7 6.10352e-05 300.29 1 temp/skin_09_720_FH.mzML1917 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013643816 1303 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.857477 860847.0 199.395 3.47342 7 0.000976562 281.154 1 temp/skin_03_120_UB.mzML1303 1 CCMSLIB00005435779 1807 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857467 71534.9 287.558 3.85248 5 0.00112915 293.098 1 temp/bld_plt1_09_60_1.mzML1807 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010135642 1647 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857467 250680.0 258.953 0.609916 11 0.000274658 450.322 1 temp/bld_plt1_04_600_1.mzML1647 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00000577929 280 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857465 57283.7 42.341 13.1682 4 0.00270081 205.097 1 temp/skin_04_720_FH.mzML280 1 D-TRYPTOPHAN LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 205.1 204.09 0.0 153-94-6 9060 c1cccc2c1c(c[nH]2)C[C@@H](N)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 1.0 Positive GNPS-EMBL-MCF 205.1 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:CCMSLIB00000577929 CCMSLIB00005883846 139 ccms_peak/raw_data/derm_000092443.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857464 134229.0 21.1008 2.01125 6 0.000366211 182.081 1 temp/derm_000092443.mzML139 1 L-TYROSINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883846 CCMSLIB00003136765 2233 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857458 95107.8 344.128 0.215472 11 6.10352e-05 283.263 1 temp/skin_05_240_UB.mzML2233 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135796 985 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857457 34614.4 154.038 0.112598 3 3.05176e-05 271.032 1 temp/bld_plt1_01_0_1.mzML985 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010152594 2191 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857446 79399.4 341.04 1.85843 2 0.000518799 279.16 1 temp/bld_plt1_trep_10_120_T2.mzML2191 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010102901 102 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857428 828117.0 14.9841 0.847347 4 0.000167847 198.085 1 temp/skin_09_720_OF.mzML102 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00010148019 1925 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85742 116141.0 294.014 0.0 8 0.0 300.29 1 temp/skin_11_0_UB.mzML1925 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010125664 2228 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857405 30148.6 344.723 0.805356 7 0.000213623 265.253 1 temp/skin_10_240_FH.mzML2228 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010133612 1853 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85738 339550.0 284.421 42.9667 2 0.0197754 460.269 1 temp/skin_04_60_FH.mzML1853 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1861 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857374 371328.0 284.831 42.7015 2 0.0196533 460.269 1 temp/skin_03_120_OF.mzML1861 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003138468 1849 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857369 684663.0 288.322 0.0854167 13 3.05176e-05 357.279 1 temp/bld_plt2_07_720_1.mzML1849 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1.0 474259 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00005738623 2061 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857358 77415.8 318.411 1.74866 8 0.000488281 279.232 1 temp/skin_02_0_OF.mzML2061 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010148019 1901 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857336 86177.3 293.744 0.101627 7 3.05176e-05 300.29 1 temp/skin_09_30_OF.mzML1901 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003136765 2226 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857329 212718.0 345.407 0.323208 12 9.15527e-05 283.263 1 temp/skin_02_1440_OF.mzML2226 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00000567955 1882 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857288 52870.0 291.903 2.27867 9 0.000640869 281.248 1 temp/skin_02_1440_OF.mzML1882 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133612 1860 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857258 190731.0 284.182 42.7678 2 0.0196838 460.269 1 temp/skin_11_600_FH.mzML1860 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000567955 2374 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857244 43356.8 366.403 1.3021 8 0.000366211 281.247 1 temp/skin_02_360_FH.mzML2374 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567955 2282 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85722 122663.0 349.223 2.7127 9 0.000762939 281.248 1 temp/skin_04_600_FH.mzML2282 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2471 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857218 33219.5 392.274 7.40838 2 0.0015564 210.088 1 temp/bld_plt1_03_90_1.mzML2471 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435596 1499 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857211 57607.8 233.062 0.350585 2 0.000183105 522.286 1 temp/derm_000092432.mzML1499 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+Na 522.286 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 522.286 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:CCMSLIB00005435596 CCMSLIB00005738623 2346 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85721 69403.8 373.238 0.437164 7 0.00012207 279.232 1 temp/bld_plt1_05_60_1.mzML2346 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135294 1276 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857169 217147.0 194.33 3.47802 6 0.000595093 171.102 1 temp/skin_11_720_FH.mzML1276 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005746713 1092 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857162 199973.0 170.552 0.0 5 0.0 363.18 1 temp/skin_08_240_UB.mzML1092 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00005738623 2114 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857151 92057.0 320.203 1.09291 7 0.000305176 279.232 1 temp/skin_11_480_UB.mzML2114 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679780 199 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857149 40251.0 30.8906 0.421346 5 7.62939e-05 181.072 1 temp/bld_plt1_04_600_1.mzML199 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00004694538 425 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857149 38394.8 66.392 63.2382 4 0.01297 205.084 1 temp/skin_07_240_FH.mzML425 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00006679518 275 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857096 55382.5 42.4531 1.11597 5 0.000228882 205.097 1 temp/skin_02_1440_FH.mzML275 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00000221371 100 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857086 1236750.0 14.8564 3.25276 4 0.000488281 150.113 1 temp/skin_07_480_UB.mzML100 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010129864 2051 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857073 33262.6 317.435 1.11021 4 0.000457764 412.321 1 temp/skin_10_120_OF.mzML2051 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00010149160 2163 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857069 80988.9 332.372 2.03292 6 0.0012207 600.467 1 temp/skin_04_120_OF.mzML2163 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010133612 1829 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.857027 434404.0 283.384 42.7678 2 0.0196838 460.269 1 temp/skin_10_120_OF.mzML1829 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006675278 148 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856966 335855.0 21.5831 1.06008 2 0.000274658 259.092 1 temp/skin_04_60_FH.mzML148 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005738623 2064 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856948 153772.0 318.179 0.546456 8 0.000152588 279.232 1 temp/skin_09_90_FH.mzML2064 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003138424 1996 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856946 46747.3 312.742 30.1875 3 0.00918579 304.3 1 temp/skin_05_720_FH.mzML1996 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010135642 1655 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856896 124523.0 259.48 0.677684 11 0.000305176 450.322 1 temp/bld_plt2_01_240_1.mzML1655 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00005738623 2354 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856895 78096.3 372.674 0.874329 7 0.000244141 279.232 1 temp/bld_plt2_02_720_1.mzML2354 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2812 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856876 47010.8 439.82 6.82733 2 0.00143433 210.087 1 temp/derm_000092452.mzML2812 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 2378 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856838 90723.7 363.73 1.51911 10 0.000427246 281.247 1 temp/skin_03_600_OF.mzML2378 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006416634 133 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856832 78809.4 19.7289 23.7894 2 0.00637817 268.104 1 temp/skin_08_720_OF.mzML133 1 (2R,3R,4S,5R)-2-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 268.11 267.097 1.0 OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1O 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) 1.0 Positive BMDMS-NP 268.11 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O4 OIRDTQYFTABQOQ-UHFFFAOYSA-N OIRDTQYFTABQOQ Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006416634 CCMSLIB00003135932 1877 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856822 49553.9 288.186 4.33344 6 0.000793457 183.102 1 temp/skin_04_480_UB.mzML1877 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136765 2246 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856818 144909.0 344.73 0.323208 12 9.15527e-05 283.263 1 temp/skin_05_120_OF.mzML2246 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005738623 2685 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856798 61871.1 429.841 1.09291 7 0.000305176 279.232 1 temp/bld_plt2_10_30_1.mzML2685 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1291 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85679 653590.0 198.992 3.58197 7 0.00100708 281.154 1 temp/skin_04_1440_UB.mzML1291 1 CCMSLIB00006684613 133 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856787 48810.3 19.571 0.762622 6 0.000274658 360.15 1 temp/skin_05_120_FH.mzML133 1 LACTULOSE ESI qTof isolated MoNA MoNA:MoNA036769 M+NH4 360.15 0.0 1.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO)O[C@](CO)([C@H]2O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1""" 3.0 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684613 CCMSLIB00005736064 2470 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856755 174567.0 392.92 2.27867 10 0.000640869 281.248 1 temp/bld_plt1_01_60_1.mzML2470 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013643816 1195 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.856749 943513.0 181.707 2.49652 6 0.000701904 281.154 1 temp/skin_11_360_OF.mzML1195 1 CCMSLIB00010145118 1275 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856718 58763.9 197.802 1.35357 4 0.000396729 293.098 1 temp/bld_plt2_02_30_1.mzML1275 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1273 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.856704 435366.0 199.745 3.14779 7 0.00088501 281.154 1 temp/skin_01_90_OF.mzML1273 1 CCMSLIB00005884958 366 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856703 196257.0 56.0177 73.7578 6 0.013504 183.1 1 temp/skin_05_90_OF.mzML366 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00013654763 1389 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.856695 183156.0 213.839 2.13045 4 0.000579834 272.164 1 temp/skin_01_360_OF.mzML1389 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010125664 2157 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85669 38165.3 344.113 0.0 8 0.0 265.253 1 temp/bld_plt2_08_360_1.mzML2157 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00000567955 2792 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856668 63234.0 448.663 2.7127 9 0.000762939 281.248 1 temp/bld_plt1_01_120_1.mzML2792 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010138900 1661 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856652 259475.0 259.392 1.01653 14 0.000457764 450.322 1 temp/bld_plt2_11_360_1.mzML1661 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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:CCMSLIB00010138900 CCMSLIB00004694538 437 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856636 52274.2 67.2765 64.503 5 0.0132294 205.084 1 temp/skin_07_480_UB.mzML437 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00000567955 2271 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856614 52832.6 354.307 2.27867 7 0.000640869 281.248 1 temp/skin_10_90_UB.mzML2271 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013654623 1046 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.856602 30579.2 159.684 3.36787 6 0.00100708 299.027 1 temp/bld_plt2_05_360_1.mzML1046 1 CCMSLIB00003139945 1625 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856581 75292.2 254.564 2.61622 12 0.000976562 373.274 1 temp/bld_plt1_trep_09_120_T1.mzML1625 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00010114338 2221 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856559 62787.7 346.025 1.61071 9 0.000427246 265.253 1 temp/skin_07_1440_OF.mzML2221 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00000221217 611 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856547 34999.5 97.4619 2.621 4 0.000762939 291.086 1 temp/skin_07_1440_UB.mzML611 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010114542 2668 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856529 33470.3 418.73 1.25602 5 0.000335693 267.268 1 temp/derm_000092380.mzML2668 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00013643816 1168 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.856523 677138.0 181.488 2.06234 7 0.000579834 281.153 1 temp/skin_10_720_OF.mzML1168 1 CCMSLIB00003139700 2511 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856513 132796.0 385.65 2.74612 4 0.000854492 311.165 1 temp/skin_04_0_UB.mzML2511 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 1.0 70356091 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 3.0 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 CCMSLIB00013643816 1184 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85651 368326.0 181.603 1.9538 6 0.000549316 281.153 1 temp/skin_05_30_OF.mzML1184 1 CCMSLIB00003136765 2639 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856491 87443.5 415.334 1.83151 11 0.000518799 283.264 1 temp/bld_plt1_trep_09_120_T2.mzML2639 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010148019 1931 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856487 96028.0 294.498 0.101627 7 3.05176e-05 300.29 1 temp/skin_09_600_FH.mzML1931 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010133612 1833 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85648 267925.0 283.774 43.2319 2 0.0198975 460.269 1 temp/skin_10_600_FH.mzML1833 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135259 2920 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856444 41453.9 462.12 6.46417 2 0.00135803 210.087 1 temp/derm_000092372.mzML2920 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655151 216 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.856435 69249.9 32.8746 2.01207 6 0.000473022 235.092 1 temp/bld_plt1_02_90_1.mzML216 1 CCMSLIB00003142438 392 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856417 118383.0 60.7387 1.34831 3 0.000244141 181.072 1 temp/bld_plt2_02_360_1.mzML392 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00013655151 215 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.856408 55418.7 32.6283 1.81736 6 0.000427246 235.092 1 temp/bld_plt2_09_90_1.mzML215 1 CCMSLIB00000207571 1549 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856387 23893.4 238.321 1.82656 2 0.000350952 192.138 1 temp/skin_04_240_UB.mzML1549 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00010151338 2482 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856386 347810.0 383.472 1.14949 7 0.000457764 398.233 1 temp/skin_11_360_UB.mzML2482 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00013643816 1186 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.856382 887007.0 181.355 2.60507 6 0.000732422 281.154 1 temp/skin_11_1440_FH.mzML1186 1 CCMSLIB00010133612 1832 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856372 442787.0 284.766 42.7015 2 0.0196533 460.269 1 temp/skin_02_1440_FH.mzML1832 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135259 2867 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856371 35028.4 452.983 6.24628 2 0.00131226 210.087 1 temp/derm_000092421.mzML2867 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1548 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856364 49133.9 241.542 0.728845 3 0.000213623 293.098 1 temp/bld_plt2_11_60_1.mzML1548 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010114338 2558 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856343 29403.6 388.952 0.345152 7 9.15527e-05 265.253 1 temp/skin_11_30_FH.mzML2558 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013655219 198 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.856317 177339.0 29.0557 32.6708 2 0.0105896 324.119 1 temp/skin_09_90_OF_20200811221253.mzML198 1 CCMSLIB00010148019 1912 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856295 126714.0 293.875 0.406509 8 0.00012207 300.29 1 temp/skin_04_720_FH.mzML1912 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005736064 1895 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856263 90974.6 294.611 3.14673 9 0.00088501 281.248 1 temp/skin_07_30_FH.mzML1895 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003135932 1851 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856247 42330.0 288.845 3.83343 7 0.000701904 183.102 1 temp/skin_01_360_UB.mzML1851 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013644959 959 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.856244 49707.9 147.599 3.08952 4 0.000976562 316.09 1 temp/bld_plt1_trep_09_120_T3.mzML959 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00005738623 2745 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856242 84563.4 438.729 0.437164 6 0.00012207 279.232 1 temp/bld_plt2_08_360_1.mzML2745 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 538 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856238 61930.5 80.2926 0.832966 3 0.000244141 293.098 1 temp/bld_plt1_blk_02.mzML538 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1194 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.856228 1048470.0 181.235 2.06234 6 0.000579834 281.153 1 temp/skin_03_90_FH.mzML1194 1 CCMSLIB00010102901 106 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856227 737717.0 15.8299 0.924378 4 0.000183105 198.085 1 temp/skin_11_60_OF.mzML106 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00010133612 1899 ccms_peak/raw_data/skin_blank_06.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856219 1079630.0 283.107 42.2373 2 0.0194397 460.269 1 temp/skin_blank_06.mzML1899 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010152336 2471 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856214 199098.0 389.808 0.254057 4 9.15527e-05 360.363 1 temp/derm_000092447.mzML2471 1 Cetalkonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 360.362 360.362 1.0 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 3.0 Positive MCE-DRUG 360.362 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QDYLMAYUEZBUFO-UHFFFAOYSA-N QDYLMAYUEZBUFO Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152336 CCMSLIB00000221217 884 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856212 46634.1 137.465 3.1452 4 0.000915527 291.086 1 temp/skin_10_1440_UB.mzML884 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010125870 2619 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856211 24410.8 413.425 2.0553 6 0.000549316 267.269 1 temp/bld_plt2_09_90_1.mzML2619 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00003136870 2189 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856193 96665.6 344.54 2.15472 10 0.000610352 283.264 1 temp/bld_plt2_09_0_1.mzML2189 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006680056 1495 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85618 109803.0 232.123 0.98166 14 0.000457764 466.316 1 temp/bld_plt2_07_720_1.mzML1495 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680056 CCMSLIB00003135796 1014 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856177 40508.6 152.26 0.675586 3 0.000183105 271.032 1 temp/derm_000092449.mzML1014 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003136025 2015 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856162 55528.1 312.513 3.61035 3 0.00109863 304.3 1 temp/derm_000092424.mzML2015 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010140012 1433 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856149 20023.6 221.347 0.668044 3 0.000183105 274.092 1 temp/bld_plt2_04_120_1.mzML1433 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00003135259 2969 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856135 38849.6 468.18 6.68207 2 0.00140381 210.087 1 temp/derm_000092421.mzML2969 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133244 112 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856114 222176.0 16.763 0.259593 7 6.10352e-05 235.119 1 temp/skin_11_0_UB.mzML112 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010133612 1860 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856022 160980.0 284.828 42.5025 2 0.0195618 460.269 1 temp/skin_03_240_UB.mzML1860 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005435780 298 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.856 65332.5 45.905 2.32457 7 0.000732422 315.08 1 temp/bld_plt1_10_1440_1.mzML298 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010145118 1665 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855981 79309.2 258.815 0.312362 4 9.15527e-05 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML1665 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013655151 322 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.855963 35934.4 50.0939 2.59622 5 0.000610352 235.093 1 temp/bld_plt2_08_360_1.mzML322 1 CCMSLIB00010133612 1820 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855956 492246.0 284.918 43.0993 2 0.0198364 460.269 1 temp/skin_02_480_FH.mzML1820 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1820 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855945 511485.0 283.983 42.7678 2 0.0196838 460.269 1 temp/skin_02_360_UB.mzML1820 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135259 2729 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85592 41966.9 436.588 6.39154 2 0.00134277 210.087 1 temp/bld_plt1_08_240_1.mzML2729 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1779 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855916 39704.8 273.964 4.50011 6 0.000823975 183.102 1 temp/skin_07_240_FH.mzML1779 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010133244 109 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855891 721289.0 15.9965 0.519185 7 0.00012207 235.119 1 temp/skin_05_90_UB.mzML109 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003138966 1144 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855883 75980.6 180.137 2.14031 5 0.000366211 171.102 1 temp/derm_000092379.mzML1144 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00010133612 1823 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855867 252185.0 284.585 43.1656 2 0.0198669 460.269 1 temp/skin_10_90_UB.mzML1823 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013655151 319 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.855851 66626.4 49.4861 1.94717 6 0.000457764 235.092 1 temp/bld_plt1_01_120_1.mzML319 1 CCMSLIB00005738623 2340 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855847 51538.9 373.063 0.765038 7 0.000213623 279.232 1 temp/bld_plt1_08_30_1.mzML2340 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010151338 2402 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855845 93253.8 380.47 0.689693 6 0.000274658 398.233 1 temp/derm_000092384.mzML2402 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00005738623 1958 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855833 62555.7 312.067 0.98362 7 0.000274658 279.232 1 temp/bld_plt1_04_240_1.mzML1958 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003060632 1023 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855795 31816.2 152.914 0.562988 2 0.000152588 271.032 1 temp/derm_000092423.mzML1023 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00003136615 1627 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855777 61699.0 254.351 1.11672 13 0.000396729 355.263 1 temp/bld_plt2_04_1440_1.mzML1627 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 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00006681690 223 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855727 166507.0 32.9377 86.387 4 0.015213 176.118 1 temp/skin_07_120_UB.mzML223 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00000567955 2325 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855726 44402.8 371.802 3.03823 8 0.000854492 281.248 1 temp/bld_plt1_07_1440_1.mzML2325 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643816 1273 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.855685 365446.0 198.787 3.58197 7 0.00100708 281.154 1 temp/skin_02_120_FH.mzML1273 1 CCMSLIB00013655151 219 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85562 60046.2 33.7678 2.07698 6 0.000488281 235.092 1 temp/bld_plt2_07_720_1.mzML219 1 CCMSLIB00003138672 130 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855615 200338.0 19.1073 5.52105 5 0.000900269 163.06 1 temp/skin_08_480_OF.mzML130 1 Spectral Match to D-(+)-Mannose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 163.061 0.0 1.0 3458284 3.0 Positive GNPS-NIST14-MATCHES 163.061 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138672 CCMSLIB00003134544 1329 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855614 74303.4 207.139 2.35257 12 0.000854492 363.217 1 temp/bld_plt1_05_1440_1.mzML1329 1 Spectral Match to Hydrocortisone from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 363.216 0.0 1.0 50237 3.0 Positive GNPS-NIST14-MATCHES 363.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134544 CCMSLIB00013655151 325 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.855597 65768.2 50.1406 1.68755 7 0.000396729 235.092 1 temp/bld_plt1_02_60_1.mzML325 1 CCMSLIB00003137464 2446 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855582 39642.4 388.485 2.49377 8 0.000671387 269.227 1 temp/bld_plt2_04_0_1.mzML2446 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00000221670 127 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85557 41141.8 19.0329 0.433235 4 7.62939e-05 176.103 1 temp/derm_000092453.mzML127 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00013643816 1302 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.855545 534041.0 200.169 0.868356 7 0.000244141 281.153 1 temp/skin_05_120_UB.mzML1302 1 CCMSLIB00013643816 1298 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85553 414560.0 199.923 4.23323 7 0.00119019 281.154 1 temp/skin_08_720_UB.mzML1298 1 CCMSLIB00003135932 1763 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855482 58961.9 269.077 4.0001 6 0.000732422 183.102 1 temp/skin_03_360_UB.mzML1763 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003138556 2379 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855443 66327.3 363.115 2.2358 4 0.000671387 300.29 1 temp/skin_05_240_OF.mzML2379 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00006581898 1398 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855433 138119.0 215.693 0.591083 11 0.000305176 516.299 1 temp/derm_000092388.mzML1398 1 taurocholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 516.299 515.292 1.0 [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)NCCS(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""" WBWWGRHZICKQGZ-HZAMXZRMSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 516.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006581898 CCMSLIB00010114338 2516 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855428 47807.4 388.002 1.15051 7 0.000305176 265.253 1 temp/skin_09_120_UB.mzML2516 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013654763 1362 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.855381 149765.0 213.662 0.448516 3 0.00012207 272.165 1 temp/bld_plt2_08_360_1.mzML1362 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003140183 1333 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855374 151373.0 205.695 2.77268 12 0.00100708 363.217 1 temp/bld_plt2_trep_09_120_T3.mzML1333 1 Spectral Match to Hydrocortisone from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 363.216 0.0 1.0 50237 3.0 Positive GNPS-NIST14-MATCHES 363.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140183 CCMSLIB00010145118 35 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855371 37575.1 5.66584 0.624725 2 0.000183105 293.098 1 temp/bld_plt1_11_1440_1.mzML35 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010114338 2253 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855365 57008.0 346.499 2.53112 7 0.000671387 265.252 1 temp/skin_03_30_OF.mzML2253 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010102901 109 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855364 639732.0 16.0732 0.924378 4 0.000183105 198.085 1 temp/skin_05_30_OF.mzML109 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003135259 2880 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855356 59879.8 452.731 5.95575 2 0.00125122 210.087 1 temp/derm_000092382.mzML2880 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006709940 1957 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855333 104717.0 309.061 2.51523 2 0.000732422 291.196 1 temp/bld_plt2_trep_07_120_T2.mzML1957 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00010149160 2108 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855319 92773.4 324.719 0.50823 6 0.000305176 600.468 1 temp/skin_04_30_FH.mzML2108 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013654763 1381 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.855309 219851.0 213.164 1.34555 3 0.000366211 272.165 1 temp/bld_plt2_04_90_1.mzML1381 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013654764 1292 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.855278 343472.0 199.869 7.18339 3 0.0017395 242.154 1 temp/bld_plt2_trep_09_120_T1.mzML1292 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00006680071 1333 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855273 135525.0 206.678 0.0840202 14 3.05176e-05 363.217 1 temp/bld_plt2_11_360_1.mzML1333 1 CORTISOL ESI Orbitrap isolated MoNA MoNA:MoNA037253 M+H 363.217 0.0 1.0 C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@](C(=O)CO)([C@@]4(C)C[C@@H]([C@@H]31)O)O """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680071 CCMSLIB00010145118 1069 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855267 25991.1 159.333 1.77005 2 0.000518799 293.098 1 temp/bld_plt1_trep_07_120_T1.mzML1069 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1967 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855266 32902.6 307.895 4.58345 6 0.000839233 183.102 1 temp/skin_01_30_OF.mzML1967 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1281 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85526 440415.0 199.738 1.73671 7 0.000488281 281.153 1 temp/skin_05_240_FH.mzML1281 1 CCMSLIB00010145118 921 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855258 56426.3 136.712 1.14533 3 0.000335693 293.098 1 temp/bld_plt2_blk_01.mzML921 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133612 1850 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855254 396117.0 284.72 43.2982 2 0.019928 460.269 1 temp/skin_05_360_FH.mzML1850 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010152594 2156 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855249 74845.7 339.429 3.60755 2 0.00100708 279.158 1 temp/bld_plt2_08_1440_1.mzML2156 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013650515 960 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.855238 147577.0 144.527 30.6254 5 0.00836182 273.027 1 temp/skin_11_240_FH.mzML960 1 CCMSLIB00000567955 1908 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855212 71651.6 291.977 2.60419 7 0.000732422 281.248 1 temp/skin_04_600_FH.mzML1908 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 2760 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855205 49648.6 436.608 0.109291 6 3.05176e-05 279.232 1 temp/bld_plt1_09_360_1.mzML2760 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010150325 2415 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855179 180965.0 372.11 0.187049 9 6.10352e-05 326.305 1 temp/skin_09_120_UB.mzML2415 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00010132843 1689 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855179 107289.0 257.331 0.515624 12 0.000213623 414.301 1 temp/derm_000092450.mzML1689 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00003136956 2741 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855173 104372.0 432.845 3.02428 3 0.00177002 585.271 1 temp/bld_plt2_08_1440_1.mzML2741 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00006681690 115 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855154 62210.8 17.1025 0.693176 4 0.00012207 176.103 1 temp/derm_000092375.mzML115 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00005738623 2327 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855143 84141.3 372.346 0.437164 7 0.00012207 279.232 1 temp/bld_plt1_09_60_1.mzML2327 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010141355 2116 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855142 78655.0 326.778 0.882679 3 0.000274658 311.164 1 temp/skin_10_120_FH.mzML2116 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00005768424 1772 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855103 56835.4 277.203 1.38646 4 0.000396729 286.144 1 temp/skin_04_0_OF.mzML1772 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768424 CCMSLIB00003138966 1180 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855068 174170.0 179.633 1.51605 5 0.000259399 171.102 1 temp/derm_000092447.mzML1180 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00013643816 1285 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.855043 564156.0 199.765 2.82216 7 0.000793457 281.154 1 temp/skin_01_480_FH.mzML1285 1 CCMSLIB00003136528 2421 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855041 94228.7 386.411 1.7003 10 0.000457764 269.226 1 temp/bld_plt1_03_360_1.mzML2421 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00000567955 2260 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855036 138474.0 354.102 2.82121 7 0.000793457 281.248 1 temp/bld_plt2_03_240_1.mzML2260 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013654763 1356 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.855033 152500.0 213.706 0.336387 4 9.15527e-05 272.165 1 temp/bld_plt2_07_240_1.mzML1356 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010133612 1825 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.855007 198327.0 283.773 43.4308 2 0.019989 460.269 1 temp/skin_08_60_UB.mzML1825 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005463909 1853 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854997 77717.1 292.759 0.683333 11 0.000244141 357.279 1 temp/bld_plt2_05_120_1.mzML1853 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00010133612 1835 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854969 552075.0 284.332 42.9004 2 0.0197449 460.269 1 temp/skin_07_240_OF.mzML1835 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135932 1883 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854956 62053.5 286.174 4.41677 6 0.000808716 183.102 1 temp/skin_11_240_OF.mzML1883 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1313 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85494 426371.0 199.957 4.01614 7 0.00112915 281.154 1 temp/skin_11_720_FH.mzML1313 1 CCMSLIB00010133612 1865 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854926 146920.0 285.155 43.033 2 0.0198059 460.269 1 temp/skin_04_360_OF.mzML1865 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135932 1151 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854925 277521.0 176.002 2.91674 5 0.000534058 183.102 1 temp/skin_03_120_OF.mzML1151 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1183 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.854908 651120.0 180.742 3.36488 6 0.000946045 281.154 1 temp/skin_03_60_UB.mzML1183 1 CCMSLIB00010114338 2233 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854868 37420.9 344.494 1.38061 7 0.000366211 265.253 1 temp/skin_04_360_FH.mzML2233 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010133612 1902 ccms_peak/raw_data/skin_blank_18.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854849 998959.0 283.28 43.1656 2 0.0198669 460.269 1 temp/skin_blank_18.mzML1902 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010114511 2523 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854849 313496.0 397.089 5.17164 13 0.0032959 637.305 1 temp/derm_000092456.mzML2523 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00013643816 1280 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.854833 448360.0 199.569 3.79906 7 0.00106812 281.154 1 temp/skin_01_30_UB.mzML1280 1 CCMSLIB00010145118 1096 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854818 70859.3 167.787 0.937087 3 0.000274658 293.098 1 temp/bld_plt2_trep_10_120_T3.mzML1096 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654763 1383 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.854798 118496.0 213.289 1.00916 3 0.000274658 272.165 1 temp/bld_plt2_trep_10_120_T3.mzML1383 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003139945 1623 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854787 147916.0 252.803 1.96216 14 0.000732422 373.274 1 temp/derm_000092383.mzML1623 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00006366412 529 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85478 24597.4 82.9574 12.5807 3 0.00366211 291.086 1 temp/skin_07_90_UB.mzML529 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005731255 2397 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854747 46056.1 363.307 1.51911 8 0.000427246 281.247 1 temp/skin_11_90_FH.mzML2397 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135932 1676 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85473 73823.4 255.872 3.58342 6 0.000656128 183.102 1 temp/skin_04_480_FH.mzML1676 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435515 1504 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854708 98144.7 232.418 0.780147 13 0.000335693 430.295 1 temp/bld_plt1_trep_10_120_T2.mzML1504 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00000221217 467 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854701 36855.4 71.1946 2.30648 4 0.000671387 291.086 1 temp/skin_11_720_UB.mzML467 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003136765 2594 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85468 194929.0 413.558 1.5083 12 0.000427246 283.263 1 temp/bld_plt1_05_600_1.mzML2594 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013651275 1567 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.854664 53885.0 240.848 2.27464 7 0.000411987 181.122 1 temp/skin_04_1440_UB.mzML1567 1 CCMSLIB00013643816 1169 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.854651 443288.0 181.468 2.38798 6 0.000671387 281.154 1 temp/skin_09_480_OF.mzML1169 1 CCMSLIB00003138424 2053 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854643 68232.8 313.893 28.8837 3 0.00878906 304.3 1 temp/skin_03_30_FH.mzML2053 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003138556 2336 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854641 59631.8 364.529 2.13417 5 0.000640869 300.29 1 temp/skin_01_0_OF.mzML2336 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00005738623 2347 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854625 82034.5 373.564 0.218582 8 6.10352e-05 279.232 1 temp/bld_plt1_04_600_1.mzML2347 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 123 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854621 23351.9 18.7713 0.728845 2 0.000213623 293.098 1 temp/derm_000092430.mzML123 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006121244 1329 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854614 95362.0 204.656 0.11913 2 3.05176e-05 256.17 1 temp/bld_plt2_trep_10_120_T3.mzML1329 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121244 CCMSLIB00010133612 1832 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85455 417248.0 284.042 43.4308 2 0.019989 460.269 1 temp/skin_10_1440_FH.mzML1832 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005731255 2149 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854548 47275.4 328.367 0.108508 9 3.05176e-05 281.247 1 temp/skin_03_240_UB.mzML2149 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010133612 1844 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85454 327675.0 284.972 43.0993 2 0.0198364 460.269 1 temp/skin_04_0_FH.mzML1844 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010114338 2253 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854527 33338.4 346.506 1.38061 8 0.000366211 265.253 1 temp/skin_04_720_FH.mzML2253 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006709940 1977 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854519 96770.6 308.805 1.88642 2 0.000549316 291.196 1 temp/bld_plt2_04_90_1.mzML1977 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00003135259 2825 ccms_peak/raw_data/derm_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854516 31239.8 427.247 6.10102 2 0.00128174 210.087 1 temp/derm_blk_01.mzML2825 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005731255 1926 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854516 73249.2 292.842 2.49569 9 0.000701904 281.248 1 temp/skin_03_480_OF.mzML1926 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010133612 1828 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854507 676248.0 284.312 42.4362 2 0.0195312 460.269 1 temp/skin_02_90_UB.mzML1828 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010148103 291 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85447 42415.5 43.5534 33.4827 2 0.011322 338.135 1 temp/skin_03_120_UB.mzML291 1 Tecadenoson ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 338.146 337.139 1.0 OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O """InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1""" OESBDSFYJMDRJY-BAYCTPFLSA-N 3.0 Positive MCE-DRUG 338.146 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H19N5O5 OESBDSFYJMDRJY-BAYCTPFLSA-N OESBDSFYJMDRJY Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010148103 CCMSLIB00013643966 2511 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.854414 281227.0 395.39 0.559672 15 0.000366211 654.332 1 temp/derm_000092417.mzML2511 1 CCMSLIB00005758428 429 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854411 35105.9 65.1023 2.51616 4 0.000732422 291.086 1 temp/skin_11_240_FH.mzML429 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00000567955 2342 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854382 67747.0 365.175 2.82121 8 0.000793457 281.248 1 temp/skin_01_1440_UB.mzML2342 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567955 2371 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854377 87218.5 363.98 0.868065 9 0.000244141 281.247 1 temp/skin_03_30_FH.mzML2371 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013655151 231 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.854375 65849.4 34.8593 2.92075 6 0.000686646 235.093 1 temp/bld_plt2_10_720_1.mzML231 1 CCMSLIB00013654763 1385 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.854374 133649.0 213.777 1.23342 3 0.000335693 272.165 1 temp/bld_plt2_11_60_1.mzML1385 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00005877199 1237 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854372 72432.6 192.24 2.04315 2 0.000854492 418.223 1 temp/bld_plt2_08_09_1.mzML1237 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00005746713 1135 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854351 165158.0 171.234 0.840288 5 0.000305176 363.18 1 temp/skin_11_240_FH.mzML1135 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00013643816 1323 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85433 264148.0 200.005 3.69051 7 0.0010376 281.154 1 temp/skin_11_0_FH.mzML1323 1 CCMSLIB00013646045 2516 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.854324 178849.0 397.128 4.94374 12 0.00323486 654.332 1 temp/derm_000092376.mzML2516 1 CCMSLIB00013643816 1175 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.854307 526014.0 181.451 2.27943 6 0.000640869 281.153 1 temp/skin_05_90_FH.mzML1175 1 CCMSLIB00003136765 2637 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854291 99688.2 413.972 0.323208 11 9.15527e-05 283.263 1 temp/skin_02_480_FH.mzML2637 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010145118 90 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854282 127037.0 13.4302 0.520604 3 0.000152588 293.098 1 temp/bld_plt2_10_240_1.mzML90 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006581639 2703 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854275 60943.3 412.986 1.83151 13 0.000518799 283.264 1 temp/skin_11_240_FH.mzML2703 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00013643816 1302 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.854273 381032.0 199.539 1.73671 6 0.000488281 281.153 1 temp/skin_10_360_FH.mzML1302 1 CCMSLIB00013654764 1338 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.854268 223138.0 200.664 7.62448 3 0.00184631 242.154 1 temp/skin_01_600_OF.mzML1338 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00010139352 1878 ccms_peak/raw_data/skin_blank_25.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854266 114991.0 281.295 1.02898 2 0.000427246 415.212 1 temp/skin_blank_25.mzML1878 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135932 1890 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854217 53823.5 287.78 4.41677 6 0.000808716 183.102 1 temp/skin_11_480_FH.mzML1890 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1296 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85418 766692.0 199.354 2.06234 7 0.000579834 281.153 1 temp/skin_04_90_FH.mzML1296 1 CCMSLIB00003135508 132 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854176 71533.1 19.3802 1.44051 7 0.000518799 360.151 1 temp/skin_04_600_OF.mzML132 1 Spectral Match to Lactulose from NIST14 ESI QqQ Isolated Data from Chris Turck Data deposited by fevargas M+NH4 360.15 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135508 CCMSLIB00013643816 1322 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.854137 555371.0 199.5 2.60507 7 0.000732422 281.154 1 temp/skin_11_30_FH.mzML1322 1 CCMSLIB00003135735 1605 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854131 95306.7 253.495 0.429507 14 0.000152588 355.263 1 temp/derm_000092419.mzML1605 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-3H2O 355.263 408.288 1.0 81254 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 3.0 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:CCMSLIB00003135735 CCMSLIB00003135259 2761 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854062 30067.9 427.781 7.48101 2 0.00157166 210.088 1 temp/skin_09_360_FH.mzML2761 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133612 1827 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85403 429104.0 282.954 43.3645 2 0.0199585 460.269 1 temp/derm_000092422.mzML1827 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013654763 1356 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.854022 132649.0 214.419 1.12129 3 0.000305176 272.165 1 temp/bld_plt1_09_60_1.mzML1356 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003135259 2840 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85402 40322.6 436.317 7.84417 2 0.00164795 210.088 1 temp/bld_plt1_trep_07_120_T1.mzML2840 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005883630 144 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854013 91449.5 21.6523 2.0762 5 0.000350952 169.036 1 temp/bld_plt2_10_240_1.mzML144 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00003137324 105 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854001 29488.0 15.8208 1.69424 5 0.000274658 162.113 1 temp/bld_plt1_blk_04.mzML105 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00000221217 526 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.854 44161.3 81.2213 1.99196 4 0.000579834 291.086 1 temp/skin_10_480_OF.mzML526 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010133612 1829 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853969 162562.0 284.862 43.4308 2 0.019989 460.269 1 temp/skin_04_1440_OF.mzML1829 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010149160 2238 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853913 200724.0 348.984 1.01646 7 0.000610352 600.469 1 temp/skin_08_120_OF.mzML2238 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013643816 1302 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.853902 849691.0 199.501 3.79906 7 0.00106812 281.154 1 temp/skin_05_360_OF.mzML1302 1 CCMSLIB00010133612 1814 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853901 603292.0 284.113 42.5025 2 0.0195618 460.269 1 temp/skin_07_0_FH.mzML1814 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853843 212784.0 15.6485 1.1702 3 0.000427246 365.105 1 temp/skin_01_240_OF.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013643816 1160 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.853842 271229.0 181.154 2.71361 6 0.000762939 281.154 1 temp/skin_09_360_UB.mzML1160 1 CCMSLIB00010145118 1388 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85384 82853.9 213.179 1.04121 3 0.000305176 293.098 1 temp/bld_plt2_11_240_1.mzML1388 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005736064 2470 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853836 208108.0 392.735 2.7127 10 0.000762939 281.248 1 temp/bld_plt2_02_1440_1.mzML2470 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00010133612 1914 ccms_peak/raw_data/skin_blank_20.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853788 1003260.0 282.803 42.8341 2 0.0197144 460.269 1 temp/skin_blank_20.mzML1914 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000221217 454 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853786 33933.3 69.0569 2.0968 4 0.000610352 291.086 1 temp/skin_11_480_FH.mzML454 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013650288 2540 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.853733 99618.2 391.654 0.482825 5 0.000183105 379.238 1 temp/skin_04_120_OF.mzML2540 1 CCMSLIB00013651275 1571 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.853725 52390.7 240.338 2.44313 7 0.000442505 181.122 1 temp/skin_10_360_FH.mzML1571 1 CCMSLIB00005435780 126 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853703 89452.7 19.2837 3.29313 8 0.0010376 315.08 1 temp/bld_plt2_trep_07_120_T1.mzML126 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010133612 1915 ccms_peak/raw_data/skin_blank_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853701 1071760.0 283.785 42.7678 2 0.0196838 460.269 1 temp/skin_blank_03.mzML1915 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013647183 1985 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.8537 30745.1 303.397 0.196115 8 6.10352e-05 311.222 1 temp/skin_03_30_FH.mzML1985 1 CCMSLIB00003136365 120 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853685 42897.1 18.1954 2.46934 2 0.000946045 383.116 1 temp/bld_plt1_10_360_1.mzML120 1 Spectral Match to .beta.-D-Glucose from NIST14 ESI QQQ Isolated Data from Edlund, McLean, Dorrestein Data deposited by aedlund 2M+Na 383.117 180.063 1.0 492615 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 383.117 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 WQZGKKKJIJFFOK-VFUOTHLCSA-N WQZGKKKJIJFFOK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides|Flavonoids Disaccharides|Flavones|Monosaccharides|Polysaccharides Carbohydrates|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136365 CCMSLIB00013643816 1183 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.853672 569719.0 181.568 2.49652 6 0.000701904 281.154 1 temp/skin_05_600_OF.mzML1183 1 CCMSLIB00005758428 860 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853666 39356.6 136.799 3.04036 4 0.00088501 291.086 1 temp/skin_08_240_OF.mzML860 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00003138721 1671 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853664 96328.8 261.359 2.98959 12 0.00106812 357.279 1 temp/bld_plt2_04_1440_1.mzML1671 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-2H2O 357.278 0.0 1.0 474259 3.0 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138721 CCMSLIB00013643816 1305 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.853661 335237.0 200.564 3.58197 8 0.00100708 281.154 1 temp/skin_03_720_UB.mzML1305 1 CCMSLIB00010133612 1846 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853655 340669.0 282.896 43.3645 2 0.0199585 460.269 1 temp/skin_04_0_UB.mzML1846 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000567923 2133 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853634 62484.2 328.699 1.3021 10 0.000366211 281.247 1 temp/skin_04_30_FH.mzML2133 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005738623 2352 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853618 49834.4 373.075 1.09291 6 0.000305176 279.232 1 temp/bld_plt2_04_0_1.mzML2352 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1166 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.853617 321763.0 181.655 1.51962 6 0.000427246 281.153 1 temp/skin_07_90_OF.mzML1166 1 CCMSLIB00013655151 317 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.8536 36176.8 49.036 1.81736 6 0.000427246 235.092 1 temp/bld_plt2_04_360_1.mzML317 1 CCMSLIB00003135932 1688 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853546 45077.4 259.664 4.50011 6 0.000823975 183.102 1 temp/skin_09_720_FH.mzML1688 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010143784 833 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853535 49379.1 130.83 0.713693 2 0.000167847 235.18 1 temp/skin_02_0_OF.mzML833 1 lidocaine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.18 234.173 1.0 CCN(CC)CC(=O)Nc1c(C)cccc1C """InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)""" NNJVILVZKWQKPM-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 235.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H22N2O NNJVILVZKWQKPM-UHFFFAOYSA-N NNJVILVZKWQKPM Benzenoids Benzene and substituted derivatives Xylenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143784 CCMSLIB00010111615 178 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853531 85932.9 26.4453 1.7025 6 0.000350952 206.139 1 temp/skin_05_30_FH.mzML178 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00006675278 149 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853528 472096.0 21.7187 1.88459 2 0.000488281 259.092 1 temp/skin_03_90_UB.mzML149 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013643816 1145 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.853527 613595.0 181.032 1.30253 6 0.000366211 281.153 1 temp/skin_08_0_OF.mzML1145 1 CCMSLIB00003135932 1909 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853525 40875.6 289.059 3.41675 6 0.00062561 183.102 1 temp/skin_11_90_FH.mzML1909 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010147050 2256 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853523 148611.0 343.569 0.536655 3 0.000152588 284.331 1 temp/skin_11_600_OF.mzML2256 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00005435779 1468 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853514 47851.0 229.494 6.45551 4 0.00189209 293.099 1 temp/bld_plt2_02_360_1.mzML1468 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010114511 2564 ccms_peak/raw_data/derm_000092443.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853505 223235.0 397.708 5.36319 15 0.00341797 637.305 1 temp/derm_000092443.mzML2564 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00003135259 2932 ccms_peak/raw_data/derm_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853504 49996.0 435.717 6.10102 2 0.00128174 210.087 1 temp/derm_blk_04.mzML2932 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010150325 2398 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853502 192578.0 372.789 0.187049 9 6.10352e-05 326.305 1 temp/skin_10_480_UB.mzML2398 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00010145118 1093 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853492 83760.4 167.613 1.56181 4 0.000457764 293.098 1 temp/bld_plt2_03_240_1.mzML1093 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136870 2615 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853487 38065.7 413.903 1.72377 9 0.000488281 283.263 1 temp/bld_plt2_02_120_1.mzML2615 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010145118 614 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853484 48850.5 91.9041 1.04121 3 0.000305176 293.098 1 temp/bld_plt2_blk_03.mzML614 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2912 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853481 43645.1 454.984 6.46417 2 0.00135803 210.087 1 temp/derm_000092452.mzML2912 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005883946 436 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853474 22937.1 66.3472 63.3126 3 0.0129852 205.084 1 temp/skin_09_360_FH.mzML436 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00000221371 222 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853448 50851.0 33.5321 2.74451 4 0.000411987 150.113 1 temp/skin_10_60_FH.mzML222 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00003136765 2585 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853438 185471.0 413.945 0.969623 11 0.000274658 283.263 1 temp/bld_plt1_09_60_1.mzML2585 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010133612 1849 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853428 528577.0 283.377 42.9004 2 0.0197449 460.269 1 temp/skin_10_360_FH.mzML1849 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853428 834843.0 16.4334 0.194694 7 4.57764e-05 235.119 1 temp/skin_03_1440_UB.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135259 2804 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85342 28766.5 428.471 7.19048 2 0.00151062 210.088 1 temp/bld_plt1_blk_03.mzML2804 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006120271 210 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853415 35581.2 32.4741 0.391058 2 6.10352e-05 156.077 1 temp/bld_plt2_09_720_1.mzML210 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120271 CCMSLIB00003137444 1758 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853411 20144.1 276.728 1.26416 6 0.000259399 205.195 1 temp/bld_plt1_09_600_1.mzML1758 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 1.0 515695 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 3.0 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 CCMSLIB00003135259 2865 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853406 46666.6 452.638 6.68207 2 0.00140381 210.087 1 temp/derm_000092447.mzML2865 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1285 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.853382 387623.0 199.46 1.30253 7 0.000366211 281.153 1 temp/skin_04_0_FH.mzML1285 1 CCMSLIB00013643816 1267 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.853377 575421.0 198.598 3.03924 7 0.000854492 281.154 1 temp/skin_10_30_OF.mzML1267 1 CCMSLIB00013654623 1065 ccms_peak/raw_data/skin_blank_21.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.853345 42208.9 157.688 2.95964 7 0.00088501 299.027 1 temp/skin_blank_21.mzML1065 1 CCMSLIB00010133612 1828 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853337 421485.0 284.942 42.5688 2 0.0195923 460.269 1 temp/skin_07_30_UB.mzML1828 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1149 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.853336 636382.0 180.989 2.9307 6 0.000823975 281.154 1 temp/skin_05_720_FH.mzML1149 1 CCMSLIB00000221371 109 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8533 395996.0 16.2725 3.15111 4 0.000473022 150.113 1 temp/derm_000092419.mzML109 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010118559 1280 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853284 169908.0 194.744 2.94292 6 0.00050354 171.102 1 temp/skin_03_600_OF.mzML1280 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00013645783 2550 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85327 152050.0 397.132 2.23868 11 0.00146484 654.332 1 temp/derm_000092378.mzML2550 1 CCMSLIB00010149160 2184 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853268 76685.3 332.916 3.25267 6 0.00195312 600.47 1 temp/skin_11_120_OF.mzML2184 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013643816 1173 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.853251 744177.0 181.416 2.49652 6 0.000701904 281.154 1 temp/skin_05_600_FH.mzML1173 1 CCMSLIB00005738623 2088 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853246 102722.0 322.366 0.437164 7 0.00012207 279.232 1 temp/skin_02_600_UB.mzML2088 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000567955 2153 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853244 71614.4 327.831 1.84464 10 0.000518799 281.248 1 temp/skin_03_90_UB.mzML2153 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 2347 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853239 91465.5 372.479 0.655747 6 0.000183105 279.232 1 temp/bld_plt1_10_120_1.mzML2347 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2369 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853221 86286.0 373.47 1.53008 7 0.000427246 279.232 1 temp/bld_plt2_02_120_1.mzML2369 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010107223 1179 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853209 57023.0 182.181 0.484119 6 9.15527e-05 189.112 1 temp/skin_01_90_FH.mzML1179 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00010133612 1849 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853188 316239.0 284.698 42.5688 2 0.0195923 460.269 1 temp/skin_05_120_UB.mzML1849 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006115153 889 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853188 71868.6 137.436 1.0484 6 0.000305176 291.086 1 temp/skin_09_480_UB.mzML889 1 (?)-Epicatechin - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 291.086 0.0 1.0 c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 291.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UKRRQHHQSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006115153 CCMSLIB00013643816 1282 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.853142 265672.0 200.696 4.12469 6 0.00115967 281.154 1 temp/skin_04_1440_OF.mzML1282 1 CCMSLIB00003136390 1996 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853134 27206.4 316.469 6.81962 4 0.0020752 304.3 1 temp/bld_plt1_01_600_1.mzML1996 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+ 304.298 304.3 1.0 10328355 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 3.0 Positive GNPS-NIST14-MATCHES 304.298 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze CYDRXTMLKJDRQH-UHFFFAOYSA-N CYDRXTMLKJDRQH Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136390 CCMSLIB00010133612 1843 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853114 437676.0 283.908 42.8341 2 0.0197144 460.269 1 temp/skin_09_480_FH.mzML1843 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000567923 2480 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85311 65954.8 394.302 2.82121 9 0.000793457 281.248 1 temp/bld_plt2_04_360_1.mzML2480 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013643816 1182 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.853105 610162.0 181.284 2.17089 6 0.000610352 281.153 1 temp/skin_10_360_FH.mzML1182 1 CCMSLIB00010102901 105 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853095 994789.0 15.3251 0.308126 4 6.10352e-05 198.085 1 temp/skin_05_90_OF.mzML105 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00010152594 2118 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853089 65790.5 338.434 0.655918 2 0.000183105 279.159 1 temp/derm_000092379.mzML2118 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010125870 2658 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853089 32110.1 418.244 0.685101 6 0.000183105 267.268 1 temp/derm_000092456.mzML2658 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00006116803 191 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853054 15885.4 29.0478 0.842692 3 0.000152588 181.072 1 temp/bld_plt2_08_09_1.mzML191 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116803 CCMSLIB00005738623 2065 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853039 63280.0 321.291 1.2022 7 0.000335693 279.232 1 temp/skin_02_60_OF.mzML2065 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005883846 139 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.853021 109942.0 21.0804 1.67604 6 0.000305176 182.081 1 temp/derm_000092383.mzML139 1 L-TYROSINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883846 CCMSLIB00010133612 1919 ccms_peak/raw_data/skin_blank_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852995 863756.0 283.581 42.6352 2 0.0196228 460.269 1 temp/skin_blank_01.mzML1919 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1838 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852962 201674.0 284.52 43.2982 2 0.019928 460.269 1 temp/skin_10_90_FH.mzML1838 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135932 1903 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85293 44475.5 289.608 3.83343 6 0.000701904 183.102 1 temp/skin_11_1440_OF.mzML1903 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651275 1542 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.852925 37991.6 239.355 2.10615 6 0.00038147 181.122 1 temp/skin_05_480_OF.mzML1542 1 CCMSLIB00010133612 1820 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852909 288785.0 283.918 43.3645 2 0.0199585 460.269 1 temp/derm_000092432.mzML1820 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006681219 203 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852885 193582.0 29.8288 0.784204 5 0.000137329 175.119 1 temp/skin_04_60_FH.mzML203 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00005738623 2468 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852876 36822.6 395.491 1.42078 6 0.000396729 279.232 1 temp/bld_plt1_trep_10_120_T1.mzML2468 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006682698 106 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852846 111081.0 15.7936 1.67604 5 0.000305176 182.081 1 temp/derm_000092382.mzML106 1 TYROSINE ESI qTof isolated MoNA MoNA:MoNA032608 M+H 182.081 0.0 1.0 C1=C(C=CC(=C1)O)C[C@@H](C(=O)O)N """InChI=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)/t8-/m0/s1""" 3.0 positive MONA 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00006682698 CCMSLIB00005883846 141 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852834 92590.4 21.2618 1.75985 6 0.000320435 182.081 1 temp/derm_000092380.mzML141 1 L-TYROSINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883846 CCMSLIB00010102901 105 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852825 895078.0 15.4688 0.385158 4 7.62939e-05 198.085 1 temp/skin_05_240_OF.mzML105 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003136956 2705 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852784 53709.4 431.819 2.39857 2 0.00140381 585.27 1 temp/bld_plt1_08_30_1.mzML2705 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013643816 1180 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.852775 720278.0 181.4 2.06234 6 0.000579834 281.153 1 temp/skin_04_120_OF.mzML1180 1 CCMSLIB00003138424 2030 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852767 72978.8 313.289 29.5858 3 0.00900269 304.3 1 temp/skin_10_480_FH.mzML2030 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010150835 309 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852743 75212.1 47.5968 1.28622 4 0.000213623 166.086 1 temp/bld_plt2_trep_09_120_T2.mzML309 1 L-phenylalanine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 166.086 165.079 1.0 N[C@@H](Cc1ccccc1)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""" COLNVLDHVKWLRT-QMMMGPOBSA-N 3.0 Positive MCE-DRUG 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010150835 CCMSLIB00005463897 1824 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852742 111940.0 288.234 0.683333 13 0.000244141 357.279 1 temp/bld_plt1_03_360_1.mzML1824 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00003134732 2356 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85273 62759.8 363.648 1.93092 5 0.000579834 300.29 1 temp/skin_05_0_OF.mzML2356 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 1.0 544310 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) 3.0 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 CCMSLIB00000567955 2067 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852705 33176.7 326.162 3.36375 8 0.000946045 281.248 1 temp/bld_plt2_03_120_1.mzML2067 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013650515 924 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.852695 125278.0 145.144 30.9607 5 0.00845337 273.027 1 temp/skin_05_60_UB.mzML924 1 CCMSLIB00010133612 1842 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852694 359883.0 282.165 43.033 2 0.0198059 460.269 1 temp/derm_000092455.mzML1842 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010139352 1814 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852692 70814.3 285.126 1.54348 2 0.000640869 415.212 1 temp/bld_plt2_01_240_1.mzML1814 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013643816 1303 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.852686 871050.0 198.669 3.79906 7 0.00106812 281.154 1 temp/skin_05_0_FH.mzML1303 1 CCMSLIB00000221713 98 ccms_peak/raw_data/skin_blank_21.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852681 46008.9 14.6681 4.79233 6 0.000839233 175.119 1 temp/skin_blank_21.mzML98 1 Massbank:PB000419 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221713 CCMSLIB00010149160 2116 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85268 164744.0 325.202 1.01646 6 0.000610352 600.469 1 temp/skin_08_600_UB.mzML2116 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006678666 515 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852679 49789.4 78.6296 1.48796 4 0.000305176 205.097 1 temp/bld_plt1_05_1440_1.mzML515 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852671 279141.0 21.3215 0.588933 2 0.000152588 259.092 1 temp/skin_01_90_UB.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010133612 1808 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852668 266686.0 282.795 43.3645 2 0.0199585 460.269 1 temp/derm_000092376.mzML1808 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003139723 2461 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852651 37340.3 383.808 3.62879 3 0.00112915 311.165 1 temp/skin_08_480_FH.mzML2461 1 Spectral Match to Avobenzone from NIST14 LC-ESI qTof Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt M+H 311.164 0.0 1.0 70356091 O=C(CC(c1ccc(OC)cc1)=O)c2ccc(C(C)(C)C)cc2 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 3.0 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:CCMSLIB00003139723 CCMSLIB00013650515 935 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.852646 136165.0 144.2 30.2901 5 0.00827026 273.027 1 temp/skin_10_720_UB.mzML935 1 CCMSLIB00010145118 1771 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852639 57246.3 278.054 0.104121 4 3.05176e-05 293.098 1 temp/bld_plt1_04_60_1.mzML1771 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000424785 380 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852636 48699.3 59.0659 6.15168 3 0.00111389 181.072 1 temp/bld_plt2_08_1440_1.mzML380 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00010145118 614 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852619 40749.8 91.5065 0.312362 2 9.15527e-05 293.098 1 temp/bld_plt1_blk_03.mzML614 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135796 1016 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852617 23036.8 153.162 0.112598 3 3.05176e-05 271.032 1 temp/bld_plt1_blk_05.mzML1016 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010133244 145 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85259 48401.6 21.626 0.389389 6 9.15527e-05 235.119 1 temp/skin_04_360_OF.mzML145 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013643816 1177 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.852561 288768.0 181.348 2.71361 5 0.000762939 281.154 1 temp/skin_09_60_FH.mzML1177 1 CCMSLIB00013655185 964 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85256 32591.3 145.34 1.89322 7 0.000518799 274.031 1 temp/derm_000092442.mzML964 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00006678666 481 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852555 49449.3 74.077 2.08314 4 0.000427246 205.097 1 temp/bld_plt1_05_600_1.mzML481 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00005777213 1677 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85254 218085.0 262.457 0.0782093 4 1.52588e-05 195.102 1 temp/skin_07_90_FH.mzML1677 1 Massbank:AU236806 Butylparaben|butyl 4-hydroxybenzoate ESI qTof Isolated Massbank Massbank M+H 195.102 0.0 1.0 94-26-8 CCCCOC(=O)C1=CC=C(O)C=C1 1S/C11H14O3/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7,12H,2-3,8H2,1H3 3.0 Positive MASSBANK 195.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H14O3 QFOHBWFCKVYLES-UHFFFAOYSA-N QFOHBWFCKVYLES Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777213 CCMSLIB00013651275 1569 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.852539 53967.0 240.28 2.1904 7 0.000396729 181.122 1 temp/skin_05_600_OF.mzML1569 1 CCMSLIB00010133612 1895 ccms_peak/raw_data/skin_blank_09.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852529 771825.0 282.389 42.4362 2 0.0195312 460.269 1 temp/skin_blank_09.mzML1895 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000567955 2160 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852524 81191.2 328.749 1.95315 10 0.000549316 281.248 1 temp/skin_03_0_UB.mzML2160 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643816 1274 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.852518 321739.0 199.545 2.06234 6 0.000579834 281.153 1 temp/skin_04_30_OF.mzML1274 1 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852482 241086.0 21.5193 2.70909 2 0.000701904 259.093 1 temp/skin_07_60_UB.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013651275 1557 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85248 69590.9 240.439 2.69587 7 0.000488281 181.122 1 temp/skin_04_720_OF.mzML1557 1 CCMSLIB00003139384 132 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852477 72596.8 19.6823 0.154054 6 3.05176e-05 198.097 1 temp/skin_01_90_FH.mzML132 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00013643816 1305 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.852448 497830.0 199.152 2.38798 6 0.000671387 281.154 1 temp/skin_03_30_FH.mzML1305 1 CCMSLIB00003135259 2848 ccms_peak/raw_data/skin_blank_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852409 33181.3 425.268 6.60944 2 0.00138855 210.087 1 temp/skin_blank_03.mzML2848 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000210843 1456 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852404 38682.8 229.341 1.48995 2 0.000579834 389.162 1 temp/bld_plt1_03_90_1.mzML1456 1 Massbank:EA277210 Cetirizine|2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanoic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 389.163 0.0 1.0 83881-51-0 C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl 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) 3.0 Positive MASSBANK 389.163 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H25ClN2O3 ZKLPARSLTMPFCP-UHFFFAOYSA-N ZKLPARSLTMPFCP Benzenoids Benzene and substituted derivatives Diphenylmethanes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000210843 CCMSLIB00010152594 2164 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852404 49818.3 338.886 1.20252 2 0.000335693 279.159 1 temp/derm_000092447.mzML2164 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013643816 1307 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.852397 444517.0 199.289 3.69051 5 0.0010376 281.154 1 temp/skin_09_0_FH.mzML1307 1 CCMSLIB00000567955 2347 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852384 89639.5 364.818 1.51911 8 0.000427246 281.247 1 temp/skin_03_0_OF.mzML2347 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 2132 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852374 107008.0 324.39 1.63937 8 0.000457764 279.232 1 temp/skin_03_1440_FH.mzML2132 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000567955 2119 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852357 30307.5 327.751 1.73613 7 0.000488281 281.247 1 temp/skin_02_60_UB.mzML2119 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133612 1901 ccms_peak/raw_data/skin_blank_24.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852352 798832.0 282.741 42.9004 2 0.0197449 460.269 1 temp/skin_blank_24.mzML1901 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00004694538 443 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852351 35494.9 67.8377 63.9822 4 0.0131226 205.084 1 temp/skin_05_600_OF.mzML443 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003135259 2919 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852327 40092.5 465.02 6.39154 2 0.00134277 210.087 1 temp/derm_000092379.mzML2919 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010152594 2289 ccms_peak/raw_data/skin_01_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852326 48076.6 338.809 1.20252 2 0.000335693 279.159 1 temp/skin_01_0_FH.mzML2289 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010133612 1829 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852325 343548.0 284.285 42.7015 2 0.0196533 460.269 1 temp/skin_04_30_OF.mzML1829 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005746713 1088 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852313 145636.0 170.771 0.504173 5 0.000183105 363.18 1 temp/skin_08_120_UB.mzML1088 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00006681219 111 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852289 157076.0 16.7748 0.435669 5 7.62939e-05 175.119 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML111 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010145118 198 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852257 53441.6 29.8976 1.14533 3 0.000335693 293.098 1 temp/bld_plt1_blk_04.mzML198 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010145118 1476 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852236 74325.1 229.613 1.14533 4 0.000335693 293.098 1 temp/bld_plt2_04_1440_1.mzML1476 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013646045 2520 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.852225 297888.0 394.687 5.31686 14 0.003479 654.331 1 temp/derm_000092424.mzML2520 1 CCMSLIB00005738623 2095 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852216 58880.0 321.616 0.327873 6 9.15527e-05 279.232 1 temp/skin_05_600_OF.mzML2095 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655185 957 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.852216 35727.4 147.299 2.11595 7 0.000579834 274.031 1 temp/bld_plt2_07_480_1.mzML957 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135259 2896 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852196 54001.9 461.606 7.04522 2 0.0014801 210.087 1 temp/derm_000092419.mzML2896 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2644 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852196 37786.9 421.944 6.31891 3 0.00132751 210.087 1 temp/derm_000092451.mzML2644 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006675278 144 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852191 400944.0 21.4333 1.41344 2 0.000366211 259.092 1 temp/skin_08_600_UB.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005734697 2551 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852175 92220.1 390.809 0.92679 6 0.000335693 362.211 1 temp/skin_05_240_OF.mzML2551 1 Massbank:EQ022902 Octocrylene|[(2R)-2-ethylhexyl] 2-cyano-3,3-diphenylprop-2-enoate ESI Hybrid FT Isolated Massbank Massbank M+H 362.211 0.0 1.0 6197-30-4 C(\c1ccccc1)(c1ccccc1)=C(/C(OC[C@@H](CCCC)CC)=O)C#N 1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 3.0 Positive MASSBANK 362.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H30O2 FMJSMJQBSVNSBF-LJQANCHMSA-N FMJSMJQBSVNSBF Benzenoids Benzene and substituted derivatives Diphenylmethanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005734697 CCMSLIB00010133612 1819 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852162 560732.0 284.988 42.8341 2 0.0197144 460.269 1 temp/skin_07_60_FH.mzML1819 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1827 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852104 226514.0 283.293 43.4308 2 0.019989 460.269 1 temp/derm_000092447.mzML1827 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010114542 2711 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852096 34387.9 414.042 1.02765 5 0.000274658 267.268 1 temp/bld_plt1_blk_03.mzML2711 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00013643816 1184 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.852095 428964.0 182.172 1.84526 6 0.000518799 281.153 1 temp/skin_07_240_UB.mzML1184 1 CCMSLIB00005883946 435 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852063 26290.6 67.1817 64.131 4 0.0131531 205.084 1 temp/skin_07_360_FH.mzML435 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013643816 1307 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.852055 548114.0 198.998 4.01614 7 0.00112915 281.154 1 temp/skin_11_480_FH.mzML1307 1 CCMSLIB00006366909 920 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852026 57647.5 138.744 12.7904 5 0.00372314 291.086 1 temp/skin_11_30_OF.mzML920 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00004721708 221 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852021 63554.3 32.6386 0.0842692 5 1.52588e-05 181.072 1 temp/skin_09_0_FH.mzML221 1 THEOBROMINE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028127 [M+H]+ 181.072 0.0 1.0 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) 3.0 positive MONA 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:CCMSLIB00004721708 CCMSLIB00003136765 2675 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852019 60223.2 414.014 0.754151 10 0.000213623 283.263 1 temp/skin_02_720_OF.mzML2675 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013643816 1169 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.852013 528102.0 181.399 2.17089 6 0.000610352 281.153 1 temp/skin_10_240_FH.mzML1169 1 CCMSLIB00003135259 2774 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852011 59530.8 436.683 6.5368 2 0.00137329 210.087 1 temp/derm_000092426.mzML2774 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005436240 113 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.852006 171193.0 16.5069 2.17323 3 0.000793457 365.106 1 temp/skin_05_600_FH.mzML113 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003136025 2023 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851991 66060.2 313.416 3.51006 3 0.00106812 304.3 1 temp/skin_10_720_OF.mzML2023 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003135259 2998 ccms_peak/raw_data/derm_blk_01_20200812121519.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85198 54344.1 446.552 6.24628 2 0.00131226 210.087 1 temp/derm_blk_01_20200812121519.mzML2998 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1162 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851968 365981.0 181.628 2.71361 6 0.000762939 281.154 1 temp/skin_01_480_UB.mzML1162 1 CCMSLIB00005436240 116 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851967 138538.0 16.8826 2.42399 2 0.00088501 365.106 1 temp/skin_05_600_OF.mzML116 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013643816 1285 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851944 314684.0 200.063 3.69051 6 0.0010376 281.154 1 temp/skin_02_120_OF.mzML1285 1 CCMSLIB00010133612 1828 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85194 418240.0 285.276 43.033 2 0.0198059 460.269 1 temp/skin_07_480_FH.mzML1828 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135508 134 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851932 58207.8 19.6897 0.338943 7 0.00012207 360.15 1 temp/skin_03_30_OF.mzML134 1 Spectral Match to Lactulose from NIST14 ESI QqQ Isolated Data from Chris Turck Data deposited by fevargas M+NH4 360.15 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135508 CCMSLIB00000567923 2576 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851923 39500.3 397.14 1.41061 10 0.000396729 281.247 1 temp/skin_03_60_FH.mzML2576 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010133612 1831 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851915 302529.0 285.172 43.3645 2 0.0199585 460.269 1 temp/skin_07_1440_FH.mzML1831 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1812 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851908 454324.0 283.509 43.2982 2 0.019928 460.269 1 temp/derm_000092451.mzML1812 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000567923 2151 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851903 65277.8 327.603 1.51911 10 0.000427246 281.247 1 temp/skin_03_360_OF.mzML2151 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013643816 1268 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85189 464997.0 199.035 2.06234 5 0.000579834 281.153 1 temp/skin_02_0_UB.mzML1268 1 CCMSLIB00000567955 1938 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851883 428136.0 296.112 1.95315 10 0.000549316 281.248 1 temp/skin_03_360_UB.mzML1938 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643816 1291 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851844 519104.0 199.315 2.06234 7 0.000579834 281.153 1 temp/skin_07_360_OF.mzML1291 1 CCMSLIB00003135259 2868 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851819 46673.7 458.026 7.55364 2 0.00158691 210.088 1 temp/bld_plt2_10_720_1.mzML2868 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2223 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851805 213927.0 346.639 1.07736 10 0.000305176 283.263 1 temp/skin_08_60_FH.mzML2223 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010140775 2135 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851795 37640.6 325.657 0.409384 2 0.00012207 298.18 1 temp/skin_11_0_UB.mzML2135 1 ibuprofen piconol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 298.18 297.173 1.0 CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 """InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3""" ACEWLPOYLGNNHV-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 298.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H23NO2 ACEWLPOYLGNNHV-UHFFFAOYSA-N ACEWLPOYLGNNHV Lipids and lipid-like molecules Prenol lipids Monoterpenoids Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140775 CCMSLIB00003139700 2454 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851795 37480.8 384.422 0.88268 3 0.000274658 311.164 1 temp/skin_08_240_OF.mzML2454 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 1.0 70356091 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 3.0 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 CCMSLIB00010145118 1857 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851787 61310.1 294.347 0.520604 4 0.000152588 293.098 1 temp/bld_plt1_11_30_1.mzML1857 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133612 1898 ccms_peak/raw_data/skin_blank_17.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851785 572540.0 282.759 42.9667 2 0.0197754 460.269 1 temp/skin_blank_17.mzML1898 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133733 864 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851771 70583.9 133.056 1.82664 5 0.000610352 334.139 1 temp/skin_05_360_UB.mzML864 1 Golotimod ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 334.14 333.132 1.0 N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O """InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1""" CATMPQFFVNKDEY-YPMHNXCESA-N 3.0 Positive MCE-DRUG 334.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 CATMPQFFVNKDEY-YPMHNXCESA-N CATMPQFFVNKDEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133733 CCMSLIB00013655151 315 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851763 42631.5 48.7346 2.14189 6 0.00050354 235.092 1 temp/bld_plt1_07_30_1.mzML315 1 CCMSLIB00005884958 355 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851761 140176.0 54.3312 74.0079 6 0.0135498 183.1 1 temp/skin_09_120_FH.mzML355 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00000567955 2141 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851759 106217.0 328.75 1.51911 10 0.000427246 281.247 1 temp/skin_03_1440_OF.mzML2141 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013655151 217 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851736 66371.9 33.7161 2.07698 6 0.000488281 235.092 1 temp/bld_plt2_07_480_1.mzML217 1 CCMSLIB00013643966 2524 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851728 216891.0 395.019 0.746229 14 0.000488281 654.331 1 temp/derm_000092450.mzML2524 1 CCMSLIB00000221217 892 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851724 72973.5 138.424 2.51616 4 0.000732422 291.086 1 temp/skin_10_480_UB.mzML892 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013643816 1167 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851723 415393.0 181.08 1.73671 6 0.000488281 281.153 1 temp/skin_09_30_OF.mzML1167 1 CCMSLIB00010133612 1814 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851681 285436.0 283.156 43.0993 2 0.0198364 460.269 1 temp/derm_000092388.mzML1814 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010150325 2387 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851659 160926.0 372.557 0.935246 8 0.000305176 326.305 1 temp/skin_09_30_UB.mzML2387 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00010102901 113 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851658 880050.0 16.6896 1.38657 4 0.000274658 198.085 1 temp/skin_05_360_OF.mzML113 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00005463897 1757 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851646 78410.4 276.459 0.170833 14 6.10352e-05 357.279 1 temp/bld_plt2_02_1440_1.mzML1757 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00003136870 2266 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851637 136519.0 344.881 1.07736 10 0.000305176 283.263 1 temp/skin_11_240_OF.mzML2266 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643816 1187 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851636 1281740.0 180.581 2.82216 6 0.000793457 281.154 1 temp/skin_11_480_FH.mzML1187 1 CCMSLIB00010133612 1850 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851627 391185.0 284.501 43.1656 2 0.0198669 460.269 1 temp/skin_08_720_OF.mzML1850 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1816 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851619 590849.0 282.742 43.2982 2 0.019928 460.269 1 temp/skin_09_90_UB.mzML1816 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013654763 1384 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851609 169516.0 214.254 1.00916 3 0.000274658 272.165 1 temp/bld_plt2_02_120_1.mzML1384 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003135259 2836 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851598 39052.5 434.465 7.40838 2 0.0015564 210.088 1 temp/skin_11_0_FH.mzML2836 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010152594 2222 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851589 506598.0 338.809 0.327959 2 9.15527e-05 279.159 1 temp/skin_03_360_OF.mzML2222 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135796 1015 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851577 31618.3 153.179 0.337793 3 9.15527e-05 271.032 1 temp/derm_000092421.mzML1015 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135259 2793 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851532 48524.1 436.232 6.46417 2 0.00135803 210.087 1 temp/derm_000092449.mzML2793 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851508 133864.0 16.6087 1.42096 2 0.000518799 365.106 1 temp/skin_03_1440_OF.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010152594 2268 ccms_peak/raw_data/skin_blank_24.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851504 33766.7 338.659 0.10932 2 3.05176e-05 279.159 1 temp/skin_blank_24.mzML2268 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135259 2808 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851504 26731.2 432.341 5.81049 2 0.0012207 210.087 1 temp/skin_04_360_OF.mzML2808 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010125664 2594 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851473 37416.6 411.848 0.115051 9 3.05176e-05 265.253 1 temp/bld_plt2_03_120_1.mzML2594 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010114338 2247 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851466 31400.7 346.709 0.920407 7 0.000244141 265.253 1 temp/skin_07_240_FH.mzML2247 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010133612 1837 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851466 366698.0 284.605 42.9667 2 0.0197754 460.269 1 temp/skin_07_600_UB.mzML1837 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013651275 1543 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851423 49571.8 240.421 2.78012 7 0.00050354 181.122 1 temp/skin_04_1440_OF.mzML1543 1 CCMSLIB00013643816 1306 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851395 408365.0 199.46 3.36488 7 0.000946045 281.154 1 temp/skin_11_1440_FH.mzML1306 1 CCMSLIB00010125664 2589 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851364 56562.6 413.807 0.460203 9 0.00012207 265.253 1 temp/bld_plt1_11_120_1.mzML2589 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010152594 2180 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851359 62682.2 338.722 0.327959 3 9.15527e-05 279.159 1 temp/derm_000092450.mzML2180 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013645344 1508 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851351 50824.3 236.718 83.4103 6 0.0151062 181.122 1 temp/skin_07_60_FH.mzML1508 1 CCMSLIB00013643816 1177 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851351 360790.0 182.2 2.71361 7 0.000762939 281.154 1 temp/skin_10_360_OF.mzML1177 1 CCMSLIB00010145118 1220 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851345 52258.9 182.785 0.937087 3 0.000274658 293.098 1 temp/bld_plt1_blk_03.mzML1220 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2993 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851343 38773.2 466.593 6.31891 2 0.00132751 210.087 1 temp/derm_000092449.mzML2993 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1284 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851342 612406.0 199.154 2.71361 7 0.000762939 281.154 1 temp/skin_02_240_OF.mzML1284 1 CCMSLIB00013643816 1287 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851341 893680.0 198.726 3.69051 6 0.0010376 281.154 1 temp/skin_05_600_FH.mzML1287 1 CCMSLIB00003135932 1752 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851326 37309.4 273.221 3.91676 6 0.000717163 183.102 1 temp/skin_02_90_FH.mzML1752 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1282 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851309 640895.0 199.615 3.03924 6 0.000854492 281.154 1 temp/skin_01_720_UB.mzML1282 1 CCMSLIB00003135932 1687 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851296 43512.8 263.735 3.83343 6 0.000701904 183.102 1 temp/skin_01_720_FH.mzML1687 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1177 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851287 437409.0 182.993 2.60507 7 0.000732422 281.154 1 temp/skin_07_600_OF.mzML1177 1 CCMSLIB00000567955 1900 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851284 110059.0 290.454 2.27867 9 0.000640869 281.248 1 temp/skin_04_480_FH.mzML1900 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005883438 545 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851263 46620.5 83.882 1.35584 2 0.000244141 180.066 1 temp/bld_plt2_03_240_1.mzML545 1 HIPPURATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 180.066 0.0 1.0 495-69-2 OC(=O)CNC(=O)C1=CC=CC=C1 InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) 1.0 Positive GNPS-LIBRARY 180.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883438 CCMSLIB00013643816 1299 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851229 464684.0 199.525 1.84526 6 0.000518799 281.153 1 temp/skin_04_0_UB.mzML1299 1 CCMSLIB00010133612 1905 ccms_peak/raw_data/skin_blank_10.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851226 847025.0 283.34 42.9004 2 0.0197449 460.269 1 temp/skin_blank_10.mzML1905 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013654764 1284 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851224 166974.0 200.699 7.37243 3 0.00178528 242.154 1 temp/bld_plt1_trep_07_120_T3.mzML1284 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00005435812 730 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851221 25113.9 110.758 5.16221 2 0.00100708 195.088 1 temp/bld_plt2_trep_10_120_T3.mzML730 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00010133612 1845 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851189 300515.0 285.001 42.9667 2 0.0197754 460.269 1 temp/skin_09_30_OF.mzML1845 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135932 1365 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85118 52552.3 209.26 3.75009 6 0.000686646 183.102 1 temp/skin_07_0_UB.mzML1365 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005465665 1514 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851157 443430.0 233.622 0.0657306 13 3.05176e-05 464.283 1 temp/derm_000092447.mzML1514 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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 1.0 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=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""" 1.0 Positive BILELIB19 464.283 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:CCMSLIB00005465665 CCMSLIB00000567955 1886 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851102 60064.3 292.091 1.19359 9 0.000335693 281.247 1 temp/skin_10_0_OF.mzML1886 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010139352 1849 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851099 733432.0 285.11 2.71946 3 0.00112915 415.21 1 temp/skin_01_90_FH.mzML1849 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013643816 1277 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851068 264599.0 199.478 2.27943 6 0.000640869 281.153 1 temp/skin_07_30_UB.mzML1277 1 CCMSLIB00010148019 1939 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851057 88064.8 295.155 0.406509 8 0.00012207 300.29 1 temp/skin_11_720_UB.mzML1939 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00006681219 294 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851052 26630.8 45.0958 0.784204 4 0.000137329 175.119 1 temp/skin_02_360_FH.mzML294 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010145118 1193 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.851028 60472.4 182.696 1.66593 3 0.000488281 293.098 1 temp/bld_plt2_03_240_1.mzML1193 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1280 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.851004 697964.0 198.758 3.36488 7 0.000946045 281.154 1 temp/skin_10_240_OF.mzML1280 1 CCMSLIB00010133612 1821 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850998 307638.0 284.521 43.2319 2 0.0198975 460.269 1 temp/skin_07_120_OF.mzML1821 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005884958 356 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850953 104932.0 56.0806 72.4244 6 0.0132599 183.099 1 temp/skin_01_360_OF.mzML356 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00010111615 176 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850951 53219.2 26.6619 1.48044 5 0.000305176 206.139 1 temp/skin_02_1440_FH.mzML176 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00013643816 1168 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850939 465789.0 181.147 2.49652 6 0.000701904 281.154 1 temp/skin_08_480_UB.mzML1168 1 CCMSLIB00003135259 2706 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850936 24386.8 428.939 8.06206 2 0.00169373 210.088 1 temp/bld_plt1_trep_07_120_T2.mzML2706 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006121262 1387 ccms_peak/raw_data/diphen_calcurve_1ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850914 59924.5 204.956 1.31043 2 0.000335693 256.17 1 temp/diphen_calcurve_1ngmL_1.mzML1387 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121262 CCMSLIB00005738623 2356 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850907 49441.5 371.82 1.2022 6 0.000335693 279.232 1 temp/bld_plt2_09_0_1.mzML2356 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010125870 2611 ccms_peak/raw_data/diphen_1ugmL_test_LC_retention.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850882 53591.6 410.194 1.02765 6 0.000274658 267.268 1 temp/diphen_1ugmL_test_LC_retention.mzML2611 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010133612 1807 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850837 281030.0 283.593 43.0993 2 0.0198364 460.269 1 temp/skin_01_60_UB.mzML1807 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013654764 1300 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850811 142945.0 201.103 7.62448 3 0.00184631 242.154 1 temp/bld_plt2_10_240_1.mzML1300 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00010152594 2283 ccms_peak/raw_data/skin_blank_04_20200808033839.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850807 47295.2 339.1 0.437279 2 0.00012207 279.159 1 temp/skin_blank_04_20200808033839.mzML2283 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003138424 2017 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850787 41744.0 313.412 29.2849 3 0.00891113 304.3 1 temp/skin_02_1440_FH.mzML2017 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003139371 149 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850776 32523.6 21.8708 2.94889 5 0.000442505 150.058 1 temp/skin_07_600_FH.mzML149 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 1.0 63683 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 3.0 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 CCMSLIB00013654763 1367 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850776 96325.5 213.87 1.23342 2 0.000335693 272.165 1 temp/bld_plt1_10_60_1.mzML1367 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00005435779 508 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850767 51081.0 76.037 4.58133 4 0.00134277 293.098 1 temp/bld_plt2_blk_02.mzML508 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013643816 1166 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850765 460411.0 181.519 2.38798 6 0.000671387 281.154 1 temp/skin_10_240_OF.mzML1166 1 CCMSLIB00003136956 1837 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850758 221505.0 289.617 4.90143 3 0.00286865 585.272 1 temp/bld_plt1_09_600_1.mzML1837 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013643816 1312 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850757 384315.0 199.969 2.17089 6 0.000610352 281.153 1 temp/skin_01_480_OF.mzML1312 1 CCMSLIB00005884957 307 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850754 149979.0 47.1766 73.1744 5 0.0133972 183.099 1 temp/skin_05_480_OF.mzML307 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643816 1278 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85075 347631.0 199.969 1.9538 7 0.000549316 281.153 1 temp/skin_10_60_UB.mzML1278 1 CCMSLIB00013643816 1292 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850724 448192.0 199.335 1.84526 7 0.000518799 281.153 1 temp/skin_05_0_UB.mzML1292 1 CCMSLIB00010133612 1891 ccms_peak/raw_data/skin_blank_27.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850694 881360.0 282.221 42.9667 2 0.0197754 460.269 1 temp/skin_blank_27.mzML1891 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010148019 1918 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850693 105802.0 294.139 0.609763 7 0.000183105 300.29 1 temp/skin_01_480_OF.mzML1918 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005731255 1961 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850692 102129.0 296.998 1.95315 8 0.000549316 281.248 1 temp/skin_11_90_FH.mzML1961 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010125664 2226 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850688 22103.1 345.019 1.38061 7 0.000366211 265.253 1 temp/skin_10_720_OF.mzML2226 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010133612 1815 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850685 492872.0 284.101 42.8341 2 0.0197144 460.269 1 temp/skin_02_120_UB.mzML1815 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003136025 2047 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850682 69944.8 316.044 3.2092 3 0.000976562 304.3 1 temp/skin_01_60_OF.mzML2047 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013643816 1187 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850682 251476.0 182.4 1.73671 5 0.000488281 281.153 1 temp/skin_01_360_OF.mzML1187 1 CCMSLIB00013651275 1576 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850671 60612.2 240.533 2.69587 6 0.000488281 181.122 1 temp/skin_11_1440_FH.mzML1576 1 CCMSLIB00010102901 108 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850645 625378.0 15.9132 1.00141 4 0.000198364 198.085 1 temp/skin_05_480_OF.mzML108 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00013643816 1153 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850634 249664.0 181.771 1.9538 5 0.000549316 281.153 1 temp/skin_07_60_OF.mzML1153 1 CCMSLIB00010145118 1178 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850632 48606.9 182.038 1.14533 3 0.000335693 293.098 1 temp/bld_plt2_trep_09_120_T2.mzML1178 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136870 2666 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850629 79416.7 415.827 0.215472 10 6.10352e-05 283.263 1 temp/skin_04_30_UB.mzML2666 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010125664 2608 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850607 33246.0 414.275 0.345152 8 9.15527e-05 265.253 1 temp/bld_plt2_10_90_1.mzML2608 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013654623 1036 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850586 35543.3 159.866 3.87815 6 0.00115967 299.027 1 temp/bld_plt2_10_720_1.mzML1036 1 CCMSLIB00010149160 2140 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850577 300943.0 331.019 0.813168 6 0.000488281 600.468 1 temp/skin_07_360_FH.mzML2140 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013643816 1310 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850565 638785.0 199.051 1.41108 7 0.000396729 281.153 1 temp/skin_11_0_OF.mzML1310 1 CCMSLIB00010133612 1822 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850561 369259.0 283.61 43.2319 2 0.0198975 460.269 1 temp/derm_000092416.mzML1822 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013651275 1589 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850514 46827.3 241.104 2.10615 7 0.00038147 181.122 1 temp/skin_09_600_FH.mzML1589 1 CCMSLIB00003134813 1349 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850511 117423.0 209.346 7.85268 12 0.00396729 505.21 1 temp/skin_10_1440_OF.mzML1349 1 Spectral Match to Chlorhexidine from NIST14 LC-ESI qTof Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.214 0.0 1.0 55561 C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34) 3.0 Positive GNPS-NIST14-MATCHES 505.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C22H30Cl2N10 GHXZTYHSJHQHIJ-UHFFFAOYSA-N GHXZTYHSJHQHIJ Benzenoids Benzene and substituted derivatives Halobenzenes Ornithine alkaloids Polyamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134813 CCMSLIB00003138424 1998 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850506 36368.5 312.694 30.2878 3 0.00921631 304.3 1 temp/bld_plt2_09_90_1.mzML1998 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010152595 2191 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850497 453990.0 341.555 0.546598 2 0.000152588 279.159 1 temp/skin_10_90_UB.mzML2191 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152595 CCMSLIB00000223091 517 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85048 30904.6 78.8213 2.41132 4 0.000701904 291.086 1 temp/skin_09_600_FH.mzML517 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013643816 1184 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850479 806772.0 181.531 2.27943 6 0.000640869 281.153 1 temp/skin_05_1440_FH.mzML1184 1 CCMSLIB00005738623 2075 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85045 67133.4 323.999 1.96724 8 0.000549316 279.231 1 temp/skin_04_0_OF.mzML2075 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010151338 2500 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850417 389639.0 381.723 1.60928 7 0.000640869 398.233 1 temp/skin_11_60_OF.mzML2500 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00010114338 2230 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850403 60019.3 343.911 1.72576 8 0.000457764 265.253 1 temp/skin_04_720_UB.mzML2230 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00000221371 100 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85037 871569.0 14.9215 3.35441 4 0.00050354 150.113 1 temp/skin_11_0_UB.mzML100 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010133612 1848 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850346 251025.0 284.254 42.0384 2 0.0193481 460.269 1 temp/skin_03_30_OF.mzML1848 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135498 1568 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85032 75188.1 245.327 0.104121 5 3.05176e-05 293.098 1 temp/bld_plt2_09_30_1.mzML1568 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00013643816 1165 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850318 882382.0 181.018 2.06234 5 0.000579834 281.153 1 temp/skin_09_240_UB.mzML1165 1 CCMSLIB00005436240 112 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.85031 123601.0 16.3199 2.17323 2 0.000793457 365.106 1 temp/skin_07_360_FH.mzML112 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010133612 1838 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850307 361603.0 284.958 42.7015 2 0.0196533 460.269 1 temp/skin_02_600_FH.mzML1838 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1263 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850302 400032.0 199.516 2.9307 6 0.000823975 281.154 1 temp/skin_08_90_FH.mzML1263 1 CCMSLIB00005720200 481 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850286 40800.5 74.2741 2.82711 3 0.000579834 205.097 1 temp/bld_plt2_08_480_1.mzML481 1 Tryptophan LC-ESI qTof Commercial Naydja M+H 205.098 204.09 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-LIBRARY 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00005720200 CCMSLIB00006366743 857 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850284 48559.7 137.322 13.3146 4 0.00387573 291.086 1 temp/skin_01_240_FH.mzML857 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00003136870 2250 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850272 74020.2 345.508 0.215472 10 6.10352e-05 283.263 1 temp/skin_05_600_UB.mzML2250 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000221217 808 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850254 44980.1 124.598 3.1452 4 0.000915527 291.086 1 temp/skin_03_240_UB.mzML808 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006681690 270 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850253 60396.5 40.9176 0.259941 5 4.57764e-05 176.103 1 temp/skin_09_720_OF.mzML270 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00010102901 105 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850248 737716.0 15.4534 0.462189 4 9.15527e-05 198.085 1 temp/skin_11_360_OF.mzML105 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00013650288 2491 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850245 78854.9 389.02 0.724238 5 0.000274658 379.238 1 temp/skin_05_480_OF.mzML2491 1 CCMSLIB00010125870 2632 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850232 42535.7 412.967 1.59857 6 0.000427246 267.268 1 temp/bld_plt2_09_720_1.mzML2632 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00003135932 1861 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850212 40016.2 286.232 3.66676 6 0.000671387 183.102 1 temp/skin_08_600_UB.mzML1861 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010145118 1175 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850201 66168.3 181.14 1.77005 4 0.000518799 293.098 1 temp/bld_plt2_10_90_1.mzML1175 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133612 1866 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850178 190607.0 284.053 42.9667 2 0.0197754 460.269 1 temp/skin_03_120_FH.mzML1866 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1822 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850177 314147.0 283.855 43.0993 2 0.0198364 460.269 1 temp/derm_000092456.mzML1822 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000567923 2591 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850167 58164.9 399.697 1.3021 10 0.000366211 281.247 1 temp/skin_04_1440_UB.mzML2591 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006681690 289 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850158 55901.9 43.5873 0.606529 5 0.000106812 176.103 1 temp/skin_09_360_OF.mzML289 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00010135642 1695 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850157 154462.0 258.493 0.677684 11 0.000305176 450.321 1 temp/derm_000092455.mzML1695 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00010152594 2161 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850157 68550.4 340.066 2.29571 2 0.000640869 279.158 1 temp/bld_plt2_03_1440_1.mzML2161 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013643816 1310 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85015 510307.0 200.201 3.58197 7 0.00100708 281.154 1 temp/skin_03_240_OF.mzML1310 1 CCMSLIB00005731255 1906 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850141 59383.0 292.725 1.95315 10 0.000549316 281.248 1 temp/skin_03_30_UB.mzML1906 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013643816 1306 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.85014 683134.0 199.521 3.79906 6 0.00106812 281.154 1 temp/skin_04_480_FH.mzML1306 1 CCMSLIB00013643816 1283 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850122 412049.0 199.272 1.9538 7 0.000549316 281.153 1 temp/skin_08_480_FH.mzML1283 1 CCMSLIB00000567955 2135 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850122 34584.4 329.251 2.38718 9 0.000671387 281.248 1 temp/skin_05_0_OF.mzML2135 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643816 1269 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850066 329994.0 199.324 3.79906 7 0.00106812 281.154 1 temp/skin_05_720_FH.mzML1269 1 CCMSLIB00013643816 1167 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850057 522013.0 181.565 2.49652 6 0.000701904 281.154 1 temp/skin_02_480_UB.mzML1167 1 CCMSLIB00010145118 816 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850052 50090.0 121.264 0.937087 3 0.000274658 293.098 1 temp/bld_plt1_blk_04.mzML816 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010102901 103 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.850011 824464.0 15.2819 0.539221 4 0.000106812 198.085 1 temp/skin_11_600_OF.mzML103 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00013643816 1299 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.850001 273100.0 200.344 3.25633 7 0.000915527 281.154 1 temp/skin_03_30_UB.mzML1299 1 CCMSLIB00013643816 1175 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849987 315334.0 181.554 2.82216 6 0.000793457 281.154 1 temp/skin_07_720_UB.mzML1175 1 CCMSLIB00005464407 410 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849972 54889.8 61.7163 1.48796 5 0.000305176 205.097 1 temp/derm_000092442.mzML410 1 TRYPTOPHAN ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 205.097 204.09 1.0 153-94-6 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464407 CCMSLIB00013643816 1153 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849963 384109.0 181.393 2.38798 6 0.000671387 281.154 1 temp/skin_10_30_OF.mzML1153 1 CCMSLIB00003138966 1171 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849958 83976.1 179.753 2.14031 5 0.000366211 171.102 1 temp/derm_000092415.mzML1171 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00010145118 1178 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849932 63621.0 181.243 1.35357 4 0.000396729 293.098 1 temp/bld_plt2_03_1440_1.mzML1178 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2747 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849867 37921.3 431.168 7.11785 2 0.00149536 210.087 1 temp/derm_000092380.mzML2747 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1681 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849858 68045.6 255.875 3.83343 6 0.000701904 183.102 1 temp/skin_11_60_OF.mzML1681 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654623 1034 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849845 28832.1 159.633 3.46992 5 0.0010376 299.027 1 temp/bld_plt1_08_600_1.mzML1034 1 CCMSLIB00013643816 1289 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849831 362709.0 200.375 2.27943 7 0.000640869 281.153 1 temp/skin_01_1440_OF.mzML1289 1 CCMSLIB00010133612 1858 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849817 122196.0 285.601 42.9004 2 0.0197449 460.269 1 temp/skin_04_360_UB.mzML1858 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010139352 1897 ccms_peak/raw_data/skin_blank_10.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849817 111449.0 281.885 0.955486 2 0.000396729 415.212 1 temp/skin_blank_10.mzML1897 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00013645624 2504 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849811 173648.0 397.581 0.0 11 0.0 654.332 1 temp/derm_000092430.mzML2504 1 CCMSLIB00013643816 1151 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849793 256542.0 181.447 1.62817 5 0.000457764 281.153 1 temp/skin_07_0_FH.mzML1151 1 CCMSLIB00010148019 1900 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849792 57779.4 294.7 0.0 7 0.0 300.29 1 temp/skin_07_0_OF.mzML1900 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013643816 1310 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849775 246118.0 200.214 3.9076 7 0.00109863 281.154 1 temp/skin_04_600_UB.mzML1310 1 CCMSLIB00005435780 198 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849751 86511.4 30.6917 3.19628 7 0.00100708 315.08 1 temp/bld_plt2_07_0_1.mzML198 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010135391 223 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849723 209233.0 32.9652 0.592176 6 0.00012207 206.139 1 temp/skin_09_90_OF_20200811221253.mzML223 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00010133612 1814 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849716 270193.0 283.917 43.1656 2 0.0198669 460.269 1 temp/derm_000092453.mzML1814 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1284 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.84969 495897.0 199.834 1.19399 7 0.000335693 281.153 1 temp/skin_02_90_UB.mzML1284 1 CCMSLIB00003136765 2200 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849672 108980.0 344.24 0.430943 12 0.00012207 283.263 1 temp/skin_08_240_UB.mzML2200 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013643816 1315 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849656 644052.0 199.614 3.03924 7 0.000854492 281.154 1 temp/skin_03_90_UB.mzML1315 1 CCMSLIB00005435595 1491 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849654 549870.0 233.664 1.77472 11 0.000823975 464.283 1 temp/derm_000092431.mzML1491 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00013643816 1176 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849643 483174.0 181.195 2.38798 6 0.000671387 281.154 1 temp/skin_09_480_UB.mzML1176 1 CCMSLIB00003136025 2012 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849631 82372.2 314.139 3.51006 3 0.00106812 304.3 1 temp/skin_08_240_OF.mzML2012 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010133612 1839 ccms_peak/raw_data/derm_000092443.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84962 274974.0 284.003 42.9667 2 0.0197754 460.269 1 temp/derm_000092443.mzML1839 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006709940 1967 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849579 101078.0 309.13 2.62003 3 0.000762939 291.196 1 temp/bld_plt2_trep_09_120_T1.mzML1967 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00003142438 388 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849557 85500.3 59.7252 0.252808 3 4.57764e-05 181.072 1 temp/bld_plt1_08_240_1.mzML388 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00005731255 2384 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849556 94321.5 365.017 2.92972 10 0.000823975 281.248 1 temp/skin_04_600_FH.mzML2384 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013643816 1163 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849549 285299.0 181.19 2.71361 6 0.000762939 281.154 1 temp/skin_07_30_FH.mzML1163 1 CCMSLIB00005738623 2111 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849539 142092.0 320.31 0.0 8 0.0 279.232 1 temp/skin_11_0_OF.mzML2111 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010133612 1813 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849537 304140.0 283.069 43.4308 2 0.019989 460.269 1 temp/skin_09_60_UB.mzML1813 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013655151 230 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849515 58291.7 35.1769 1.88226 6 0.000442505 235.092 1 temp/bld_plt1_08_240_1.mzML230 1 CCMSLIB00003138556 2363 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849503 51736.7 364.399 2.33743 5 0.000701904 300.29 1 temp/skin_04_720_OF.mzML2363 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00000221217 477 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849496 32302.7 74.0325 2.30648 4 0.000671387 291.086 1 temp/skin_09_480_FH.mzML477 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006679657 97 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849496 597088.0 14.5194 0.488822 4 7.62939e-05 156.077 1 temp/bld_plt1_trep_10_120_T2.mzML97 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003135259 2805 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849486 33539.7 436.006 6.17365 2 0.001297 210.087 1 temp/skin_02_360_FH.mzML2805 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435812 735 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849478 26121.0 113.566 4.84935 2 0.000946045 195.088 1 temp/bld_plt2_08_360_1.mzML735 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00013643816 1156 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849477 265491.0 181.856 2.38798 6 0.000671387 281.154 1 temp/skin_01_600_FH.mzML1156 1 CCMSLIB00013643816 1276 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849462 380611.0 199.795 1.19399 6 0.000335693 281.153 1 temp/skin_08_1440_OF.mzML1276 1 CCMSLIB00003136956 1827 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849451 165241.0 289.708 3.65 2 0.00213623 585.271 1 temp/bld_plt1_02_60_1.mzML1827 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013643816 1290 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849445 237977.0 200.102 4.34178 7 0.0012207 281.154 1 temp/skin_07_60_UB.mzML1290 1 CCMSLIB00005883947 476 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849443 78485.7 71.9248 65.247 5 0.013382 205.084 1 temp/skin_03_1440_UB.mzML476 1 D-TRYPTOPHAN - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883947 CCMSLIB00010133612 1819 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849415 356976.0 284.549 43.0993 2 0.0198364 460.269 1 temp/skin_01_1440_FH.mzML1819 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1320 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849402 346357.0 199.388 2.82216 7 0.000793457 281.154 1 temp/skin_11_30_OF.mzML1320 1 CCMSLIB00006565425 1339 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849401 116165.0 206.334 2.26855 13 0.000823975 363.217 1 temp/bld_plt2_08_1440_1.mzML1339 1 Cortisol LC-ESI qTof Commercial Aldo Moreno Ulloa Aldo Moreno Ulloa M+H 363.216 362.209 1.0 50-23-7 5754 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O 1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 3.0 Positive GNPS-LIBRARY 363.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006565425 CCMSLIB00005768424 1782 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849389 58938.6 275.842 0.426604 4 0.00012207 286.144 1 temp/skin_02_60_UB.mzML1782 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768424 CCMSLIB00000567923 2556 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849384 41449.1 394.1 1.73613 9 0.000488281 281.247 1 temp/skin_02_720_FH.mzML2556 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003136870 2228 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849364 109736.0 344.906 0.754151 10 0.000213623 283.263 1 temp/skin_05_1440_OF.mzML2228 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1969 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849359 37584.0 301.546 1.83338 6 0.000335693 183.101 1 temp/skin_05_1440_FH.mzML1969 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2759 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849351 57691.3 437.11 5.88312 2 0.00123596 210.087 1 temp/derm_000092374.mzML2759 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1296 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849323 445905.0 199.384 1.19399 6 0.000335693 281.153 1 temp/skin_03_30_OF.mzML1296 1 CCMSLIB00013643816 1185 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849313 835712.0 181.174 2.17089 6 0.000610352 281.153 1 temp/skin_03_600_FH.mzML1185 1 CCMSLIB00000567923 2576 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849292 42013.4 399.668 1.51911 9 0.000427246 281.247 1 temp/skin_08_360_UB.mzML2576 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013643816 1294 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849292 360476.0 200.145 2.9307 6 0.000823975 281.154 1 temp/skin_08_720_FH.mzML1294 1 CCMSLIB00005738623 2343 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849291 51215.6 372.651 0.546456 5 0.000152588 279.232 1 temp/bld_plt1_01_600_1.mzML2343 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010144920 1843 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849286 49274.7 283.23 0.28763 5 9.15527e-05 318.3 1 temp/skin_11_360_UB.mzML1843 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00013655151 309 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849223 71701.1 48.3604 2.01207 5 0.000473022 235.092 1 temp/bld_plt1_11_1440_1.mzML309 1 CCMSLIB00013644959 956 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849208 59298.0 147.118 3.08952 4 0.000976562 316.09 1 temp/bld_plt1_trep_09_120_T1.mzML956 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00010133612 1822 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849206 233800.0 284.222 43.4308 2 0.019989 460.269 1 temp/skin_10_0_UB.mzML1822 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006679654 111 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849205 1612460.0 16.3794 3.85912 4 0.00062561 162.113 1 temp/skin_02_120_FH.mzML111 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00006679133 142 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849198 46909.3 21.1126 3.87331 5 0.000747681 193.035 1 temp/bld_plt1_07_30_1.mzML142 1 CITRIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037096 M+H 193.034 0.0 1.0 C(C(=O)O)C(CC(=O)O)(C(=O)O)O """InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)""" 3.0 positive MONA 193.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Human:Urine[Sample Type Detected] C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N KRKNYBCHXYNGOX Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679133 CCMSLIB00010133612 1838 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849197 182249.0 285.425 42.7015 2 0.0196533 460.269 1 temp/skin_10_720_FH.mzML1838 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000222459 448 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84919 46767.2 69.1989 2.9759 5 0.000610352 205.097 1 temp/skin_07_480_OF.mzML448 1 Massbank:PB006082 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000222459 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849184 200123.0 21.7037 1.53123 2 0.000396729 259.092 1 temp/skin_09_90_UB.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00004694538 435 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849174 52850.6 66.2829 64.3542 4 0.0131989 205.084 1 temp/skin_05_240_OF.mzML435 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00013643019 2567 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.84914 136051.0 396.934 0.279836 11 0.000183105 654.331 1 temp/derm_000092455.mzML2567 1 related spectra of 'framycetin (Delta Mass:17.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 654.331 0.0 1.0 3.0 Positive PRIVATE-USER 654.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643019 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849138 203722.0 21.479 2.23795 2 0.000579834 259.093 1 temp/skin_01_480_UB.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005738623 2083 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849133 78743.9 324.519 0.655747 7 0.000183105 279.232 1 temp/skin_01_30_UB.mzML2083 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010102901 107 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849125 777675.0 15.5068 1.00141 4 0.000198364 198.085 1 temp/skin_05_600_OF.mzML107 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00005738623 2750 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849112 109412.0 438.17 0.218582 7 6.10352e-05 279.232 1 temp/bld_plt2_08_0_1.mzML2750 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000577929 299 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849106 50392.2 45.2746 13.0938 4 0.00268555 205.097 1 temp/derm_000092448.mzML299 1 D-TRYPTOPHAN LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 205.1 204.09 0.0 153-94-6 9060 c1cccc2c1c(c[nH]2)C[C@@H](N)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 1.0 Positive GNPS-EMBL-MCF 205.1 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:CCMSLIB00000577929 CCMSLIB00010125664 2199 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849102 41227.7 345.486 2.07092 8 0.000549316 265.252 1 temp/skin_07_0_FH.mzML2199 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00005738623 2753 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849092 93109.2 436.232 0.327873 6 9.15527e-05 279.232 1 temp/bld_plt2_02_120_1.mzML2753 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010133612 1836 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849091 243318.0 283.678 43.2982 2 0.019928 460.269 1 temp/skin_10_240_FH.mzML1836 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1163 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849089 331809.0 182.086 2.49652 6 0.000701904 281.154 1 temp/skin_01_360_UB.mzML1163 1 CCMSLIB00003135259 2769 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849084 34691.6 427.879 7.84417 2 0.00164795 210.088 1 temp/skin_04_600_OF.mzML2769 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655185 1021 ccms_peak/raw_data/derm_blk_01.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849083 41506.9 151.981 1.67049 7 0.000457764 274.03 1 temp/derm_blk_01.mzML1021 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013643816 1164 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.849082 443122.0 181.391 2.27943 6 0.000640869 281.153 1 temp/skin_08_1440_FH.mzML1164 1 CCMSLIB00010145118 408 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849082 48876.3 61.0627 0.520604 4 0.000152588 293.098 1 temp/bld_plt1_blk_03.mzML408 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2614 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849068 28458.3 412.231 6.02839 2 0.00126648 210.087 1 temp/derm_000092431.mzML2614 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2079 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849058 73678.8 321.252 0.437164 6 0.00012207 279.232 1 temp/skin_07_480_UB.mzML2079 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000222459 436 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849048 65890.9 67.1237 3.79428 4 0.000778198 205.097 1 temp/skin_07_480_UB.mzML436 1 Massbank:PB006082 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000222459 CCMSLIB00005877199 1247 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849035 46846.4 191.884 1.82425 2 0.000762939 418.223 1 temp/bld_plt1_02_90_1.mzML1247 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00010145118 1750 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849031 66616.5 273.22 0.520604 3 0.000152588 293.098 1 temp/bld_plt1_01_720_1.mzML1750 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435595 1492 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849024 159685.0 232.918 1.64326 11 0.000762939 464.283 1 temp/derm_000092385.mzML1492 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00000567923 2587 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.849009 52212.6 398.872 1.3021 9 0.000366211 281.247 1 temp/skin_01_480_OF.mzML2587 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005883846 139 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848984 120237.0 20.9899 1.42464 6 0.000259399 182.081 1 temp/derm_000092412.mzML139 1 L-TYROSINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883846 CCMSLIB00010141355 2107 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84897 47575.0 328.29 0.0980755 2 3.05176e-05 311.164 1 temp/skin_10_60_UB.mzML2107 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00013643816 1160 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848951 592063.0 181.212 2.38798 6 0.000671387 281.154 1 temp/skin_01_30_UB.mzML1160 1 CCMSLIB00003135932 1871 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848949 38370.9 288.954 4.0001 6 0.000732422 183.102 1 temp/skin_04_480_OF.mzML1871 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1181 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848945 532406.0 181.311 2.60507 6 0.000732422 281.154 1 temp/skin_02_1440_UB.mzML1181 1 CCMSLIB00003136956 1837 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84894 121044.0 289.514 3.85857 2 0.0022583 585.271 1 temp/bld_plt1_01_360_1.mzML1837 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00006367396 347 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848937 19699.8 53.2184 14.3629 3 0.00418091 291.086 1 temp/skin_05_90_FH.mzML347 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00000567955 1900 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848931 156837.0 296.891 1.95315 10 0.000549316 281.248 1 temp/skin_01_1440_UB.mzML1900 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010150325 2395 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848929 96815.3 373.257 0.748197 9 0.000244141 326.305 1 temp/skin_09_90_UB.mzML2395 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00010133612 1883 ccms_peak/raw_data/skin_blank_08.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84892 963140.0 282.656 42.3699 2 0.0195007 460.269 1 temp/skin_blank_08.mzML1883 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135259 2459 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84892 26804.7 393.529 7.04522 2 0.0014801 210.087 1 temp/bld_plt1_07_1440_1.mzML2459 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133244 146 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848903 60527.0 21.429 1.16817 5 0.000274658 235.119 1 temp/skin_05_90_FH.mzML146 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010102901 104 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848902 596044.0 15.4735 0.616252 4 0.00012207 198.085 1 temp/skin_02_60_OF.mzML104 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00005758428 789 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8489 52106.0 124.286 2.621 4 0.000762939 291.086 1 temp/skin_01_480_FH.mzML789 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00013651275 1563 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848895 45233.5 241.162 1.68492 6 0.000305176 181.122 1 temp/skin_05_30_UB.mzML1563 1 CCMSLIB00013650515 963 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848894 150918.0 148.337 30.4018 5 0.00830078 273.027 1 temp/skin_03_120_UB.mzML963 1 CCMSLIB00013643816 1195 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848893 915125.0 181.684 1.73671 6 0.000488281 281.153 1 temp/skin_03_1440_FH.mzML1195 1 CCMSLIB00010133612 1873 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848889 118866.0 284.169 43.1656 2 0.0198669 460.269 1 temp/skin_11_30_OF.mzML1873 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135932 1962 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848886 28199.3 305.634 3.83343 6 0.000701904 183.102 1 temp/skin_08_1440_UB.mzML1962 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1297 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848877 337972.0 199.559 3.36488 7 0.000946045 281.154 1 temp/skin_03_0_FH.mzML1297 1 CCMSLIB00013654623 1037 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848873 41124.7 158.971 3.98021 7 0.00119019 299.027 1 temp/bld_plt2_01_1440_1.mzML1037 1 CCMSLIB00013655151 322 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848809 53823.4 49.4208 1.81736 6 0.000427246 235.092 1 temp/bld_plt1_11_30_1.mzML322 1 CCMSLIB00006679654 110 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848785 1110930.0 16.434 3.10612 4 0.00050354 162.113 1 temp/skin_01_120_OF.mzML110 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00013643816 1275 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848784 576185.0 199.497 2.17089 6 0.000610352 281.153 1 temp/skin_07_120_OF.mzML1275 1 CCMSLIB00013643816 1292 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848736 276587.0 199.821 3.36488 6 0.000946045 281.154 1 temp/skin_05_1440_OF.mzML1292 1 CCMSLIB00000568347 2538 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848725 68558.3 391.831 0.674029 6 0.000244141 362.211 1 temp/skin_05_30_OF.mzML2538 1 MoNA:586455 [(2R)-2-ethylhexyl] 2-cyano-3,3-diphenylprop-2-enoate LC-ESI qTof Isolated MoNA MoNA M+H 362.211 361.204 1.0 CCCC[C@@H](CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 3.0 Positive MONA 362.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H30O2 FMJSMJQBSVNSBF-LJQANCHMSA-N FMJSMJQBSVNSBF Benzenoids Benzene and substituted derivatives Diphenylmethanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000568347 CCMSLIB00013654764 1288 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848689 210299.0 200.852 7.05737 3 0.00170898 242.154 1 temp/bld_plt1_trep_10_120_T1.mzML1288 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00003135259 2892 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848672 57134.9 451.512 6.24628 2 0.00131226 210.087 1 temp/derm_000092449.mzML2892 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1582 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848662 56598.1 243.946 0.104121 3 3.05176e-05 293.098 1 temp/bld_plt2_11_240_1.mzML1582 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003139945 1663 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848646 120287.0 253.367 2.20743 12 0.000823975 373.274 1 temp/derm_000092454.mzML1663 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00013650515 921 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848634 188382.0 144.609 29.9548 5 0.00817871 273.027 1 temp/skin_08_120_FH.mzML921 1 CCMSLIB00013643816 1151 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848623 438841.0 181.36 1.84526 6 0.000518799 281.153 1 temp/skin_01_0_UB.mzML1151 1 CCMSLIB00010133612 1819 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848621 569222.0 284.056 42.7678 2 0.0196838 460.269 1 temp/skin_08_1440_OF.mzML1819 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006679595 386 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848619 129262.0 59.3042 0.589884 2 0.000106812 181.072 1 temp/bld_plt1_trep_09_120_T2.mzML386 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00010102901 103 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848619 826042.0 15.2155 0.924378 4 0.000183105 198.085 1 temp/skin_09_30_OF.mzML103 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00010133612 1846 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848612 200920.0 284.194 43.2319 2 0.0198975 460.269 1 temp/skin_09_480_UB.mzML1846 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006680056 1488 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848599 115640.0 232.911 0.588996 11 0.000274658 466.316 1 temp/bld_plt1_03_480_1.mzML1488 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680056 CCMSLIB00013643816 1279 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848598 177217.0 199.92 3.47342 6 0.000976562 281.154 1 temp/skin_09_0_UB.mzML1279 1 CCMSLIB00003135259 2681 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848579 57950.3 425.015 6.89996 2 0.00144958 210.087 1 temp/derm_000092430.mzML2681 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1285 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848544 445931.0 199.217 2.27943 6 0.000640869 281.153 1 temp/skin_09_240_UB.mzML1285 1 CCMSLIB00003136025 2050 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848542 49759.6 317.386 3.00862 3 0.000915527 304.3 1 temp/skin_02_120_OF.mzML2050 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003135259 2902 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848515 21161.1 451.264 5.5926 2 0.00117493 210.087 1 temp/skin_07_360_OF.mzML2902 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2887 ccms_peak/raw_data/derm_000092381.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848476 50118.3 452.286 6.60944 2 0.00138855 210.087 1 temp/derm_000092381.mzML2887 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 1862 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848472 84045.5 290.759 2.17016 8 0.000610352 281.248 1 temp/skin_01_600_UB.mzML1862 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005883946 453 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848435 42702.3 68.2761 64.4286 4 0.0132141 205.084 1 temp/skin_03_90_UB.mzML453 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00010108593 294 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848434 103647.0 45.8235 2.29682 4 0.00038147 166.086 1 temp/bld_plt2_08_09_1.mzML294 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013651275 1536 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.84843 38659.1 239.77 1.85341 7 0.000335693 181.122 1 temp/skin_04_30_OF.mzML1536 1 CCMSLIB00013643816 1286 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848416 564251.0 199.849 1.9538 7 0.000549316 281.153 1 temp/skin_10_30_UB.mzML1286 1 CCMSLIB00010133612 1898 ccms_peak/raw_data/skin_blank_19.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848406 561003.0 282.557 43.2319 2 0.0198975 460.269 1 temp/skin_blank_19.mzML1898 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006680056 1462 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848394 129148.0 232.585 1.24344 13 0.000579834 466.317 1 temp/bld_plt1_10_0_1.mzML1462 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680056 CCMSLIB00013643816 1291 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848368 393795.0 199.089 2.27943 6 0.000640869 281.153 1 temp/skin_02_360_FH.mzML1291 1 CCMSLIB00010148019 1908 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848357 50614.9 294.273 0.508136 7 0.000152588 300.29 1 temp/skin_05_0_UB.mzML1908 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013650515 953 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848355 119043.0 147.692 29.6194 5 0.00808716 273.027 1 temp/skin_03_30_UB.mzML953 1 CCMSLIB00006681690 105 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848268 365673.0 15.6176 0.259941 4 4.57764e-05 176.103 1 temp/derm_000092407.mzML105 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00003135932 1776 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84826 42566.5 272.616 3.83343 6 0.000701904 183.102 1 temp/skin_03_1440_OF.mzML1776 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2621 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848247 30185.6 415.801 0.0 5 0.0 279.232 1 temp/bld_plt2_01_480_1.mzML2621 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010139352 1839 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848245 426351.0 285.279 0.734989 2 0.000305176 415.212 1 temp/skin_05_240_FH.mzML1839 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003136528 2423 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848241 55947.4 386.507 2.49377 9 0.000671387 269.227 1 temp/bld_plt2_10_720_1.mzML2423 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00005731255 1892 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848228 144290.0 291.351 2.17016 10 0.000610352 281.248 1 temp/skin_10_720_UB.mzML1892 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00000223091 504 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848223 30830.7 77.1627 1.78228 4 0.000518799 291.086 1 temp/skin_03_720_OF.mzML504 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013643816 1291 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848215 359698.0 199.949 1.9538 6 0.000549316 281.153 1 temp/skin_07_360_FH.mzML1291 1 CCMSLIB00005738623 1987 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848211 73201.2 311.312 0.546456 6 0.000152588 279.232 1 temp/bld_plt2_05_360_1.mzML1987 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1305 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848197 320416.0 200.06 3.9076 5 0.00109863 281.154 1 temp/skin_02_1440_UB.mzML1305 1 CCMSLIB00000567955 1902 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848161 83094.9 291.831 2.06165 10 0.000579834 281.248 1 temp/skin_10_360_FH.mzML1902 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010114542 2661 ccms_peak/raw_data/derm_000092429.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848152 33212.7 416.233 1.25602 5 0.000335693 267.268 1 temp/derm_000092429.mzML2661 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00013654763 1379 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848151 116299.0 213.16 1.12129 3 0.000305176 272.165 1 temp/bld_plt2_09_240_1.mzML1379 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013654763 1364 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848149 133548.0 213.331 1.23342 3 0.000335693 272.165 1 temp/bld_plt1_10_120_1.mzML1364 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010145118 1813 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848144 43332.6 287.471 0.624725 2 0.000183105 293.098 1 temp/bld_plt1_02_60_1.mzML1813 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003139410 1364 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848138 64660.9 212.831 3.64424 4 292.092 293.098 2 temp/bld_plt2_10_720_1.mzML1364 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H 293.097 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139410 CCMSLIB00003142438 397 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848125 150406.0 60.8178 0.926961 3 0.000167847 181.072 1 temp/bld_plt2_trep_10_120_T2.mzML397 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00003138672 131 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848111 283381.0 19.0988 5.52105 5 0.000900269 163.06 1 temp/skin_08_60_OF.mzML131 1 Spectral Match to D-(+)-Mannose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 163.061 0.0 1.0 3458284 3.0 Positive GNPS-NIST14-MATCHES 163.061 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138672 CCMSLIB00013643816 1302 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848096 443665.0 199.532 2.27943 7 0.000640869 281.153 1 temp/skin_03_60_FH.mzML1302 1 CCMSLIB00005883846 105 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848087 34544.5 16.1078 2.43026 6 0.000442505 182.081 1 temp/bld_plt2_blk_04.mzML105 1 L-TYROSINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883846 CCMSLIB00010133612 1851 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848086 227274.0 284.766 43.2319 2 0.0198975 460.269 1 temp/skin_05_120_FH.mzML1851 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1298 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848077 383531.0 199.627 1.84526 6 0.000518799 281.153 1 temp/skin_01_120_OF.mzML1298 1 CCMSLIB00013643816 1286 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848066 555818.0 199.302 2.82216 6 0.000793457 281.154 1 temp/skin_07_480_OF.mzML1286 1 CCMSLIB00013643816 1294 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.848065 333185.0 200.088 3.03924 7 0.000854492 281.154 1 temp/skin_05_60_FH.mzML1294 1 CCMSLIB00005746713 1094 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848055 163371.0 170.995 1.1764 5 0.000427246 363.18 1 temp/skin_10_720_FH.mzML1094 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003136870 2165 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848036 65231.9 343.133 1.18509 9 0.000335693 283.263 1 temp/bld_plt2_07_480_1.mzML2165 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 2599 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848031 257533.0 412.768 0.969623 10 0.000274658 283.263 1 temp/bld_plt1_09_120_1.mzML2599 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2893 ccms_peak/raw_data/derm_000092429.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.848025 43733.2 452.186 6.82733 2 0.00143433 210.087 1 temp/derm_000092429.mzML2893 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1170 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847969 594443.0 181.03 2.27943 5 0.000640869 281.153 1 temp/skin_10_480_UB.mzML1170 1 CCMSLIB00006678666 467 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847955 36307.2 72.2538 1.19037 4 0.000244141 205.097 1 temp/bld_plt1_01_120_1.mzML467 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00010133612 1833 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847938 256976.0 283.645 43.1656 2 0.0198669 460.269 1 temp/skin_02_60_UB.mzML1833 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010145118 1617 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847931 50059.6 242.899 0.937087 3 0.000274658 293.098 1 temp/bld_plt1_blk_04.mzML1617 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1163 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847931 447378.0 181.631 1.51962 5 0.000427246 281.153 1 temp/skin_02_360_UB.mzML1163 1 CCMSLIB00006709940 1943 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847927 82168.2 309.201 2.72483 2 0.000793457 291.196 1 temp/bld_plt1_trep_10_120_T1.mzML1943 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00013654764 1287 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.84792 346192.0 200.429 7.18339 3 0.0017395 242.154 1 temp/bld_plt2_trep_07_120_T2.mzML1287 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00010133612 1835 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847891 416377.0 284.357 42.6352 2 0.0196228 460.269 1 temp/skin_10_720_OF.mzML1835 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135969 1184 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847875 131716.0 179.062 1.96195 6 0.000335693 171.102 1 temp/derm_000092424.mzML1184 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135969 CCMSLIB00013643816 1291 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.84786 394592.0 199.512 2.9307 7 0.000823975 281.154 1 temp/skin_05_30_UB.mzML1291 1 CCMSLIB00013643816 1293 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847858 237241.0 200.258 2.60507 6 0.000732422 281.154 1 temp/skin_09_30_OF.mzML1293 1 CCMSLIB00013643816 1273 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.84785 475504.0 199.777 1.73671 6 0.000488281 281.153 1 temp/skin_02_480_FH.mzML1273 1 CCMSLIB00013655151 316 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847843 54516.3 48.3066 2.53132 6 0.000595093 235.093 1 temp/bld_plt1_10_600_1.mzML316 1 CCMSLIB00000567955 2214 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847801 147991.0 354.051 3.25524 7 0.000915527 281.248 1 temp/bld_plt2_03_30_1.mzML2214 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133612 1792 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847791 174750.0 284.219 43.2319 2 0.0198975 460.269 1 temp/derm_000092433.mzML1792 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133244 112 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847784 623233.0 16.1816 0.71388 8 0.000167847 235.119 1 temp/skin_05_360_UB.mzML112 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013655151 218 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847771 53209.7 33.9766 2.3366 6 0.000549316 235.093 1 temp/bld_plt2_01_480_1.mzML218 1 CCMSLIB00000221217 887 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847763 56037.8 139.296 2.83068 4 0.000823975 291.086 1 temp/skin_08_0_FH.mzML887 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013643816 1310 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.84774 481453.0 199.575 1.30253 7 0.000366211 281.153 1 temp/skin_05_90_UB.mzML1310 1 CCMSLIB00010108593 191 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84771 59812.6 28.8151 2.84806 4 0.000473022 166.086 1 temp/bld_plt1_blk_04.mzML191 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005735992 1768 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847705 77286.6 273.749 46.664 2 0.0152588 327.008 1 temp/skin_02_1440_OF.mzML1768 1 Massbank:EQ332002 Niclosamide|5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide ESI Hybrid FT Isolated Massbank Massbank M+H 326.993 0.0 1.0 50-65-7 C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O 1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) 3.0 Positive MASSBANK 326.993 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RJMUSRYZPJIFPJ-UHFFFAOYSA-N RJMUSRYZPJIFPJ Benzenoids Benzene and substituted derivatives Anilides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005735992 CCMSLIB00013643816 1193 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847697 296092.0 181.524 1.84526 5 0.000518799 281.153 1 temp/skin_09_0_FH.mzML1193 1 CCMSLIB00013643816 1165 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847658 718727.0 181.057 1.9538 5 0.000549316 281.153 1 temp/skin_04_0_FH.mzML1165 1 CCMSLIB00000220769 466 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847654 56282.2 70.0054 3.71988 3 0.000762939 205.097 1 temp/skin_03_480_OF.mzML466 1 ReSpect:PT100553 L-Tryptophane|L-Trp|L-alpha-Amino-3-indolepropionic Acid|3-beta-Indolylalanine|(S)-2-Amino-3-(3-indolyl)propionic acid|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 205.098 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 1/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-/m0/s1/f/h14H 3.0 Positive RESPECT 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000220769 CCMSLIB00003138424 1969 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847648 37079.5 313.506 30.8896 3 0.00939941 304.3 1 temp/bld_plt2_03_720_1.mzML1969 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010145054 198 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847636 35662.7 29.9042 0.986797 4 0.000167847 170.092 1 temp/bld_plt2_01_240_1.mzML198 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00000221217 608 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847634 50781.9 94.7947 2.51616 4 0.000732422 291.086 1 temp/skin_10_240_FH.mzML608 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013650515 959 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847632 183666.0 145.982 30.6254 5 0.00836182 273.027 1 temp/skin_11_120_OF.mzML959 1 CCMSLIB00013643816 1279 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847611 266590.0 200.018 1.51962 7 0.000427246 281.153 1 temp/skin_08_30_FH.mzML1279 1 CCMSLIB00013650288 2527 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847606 137322.0 389.962 0.804708 5 0.000305176 379.238 1 temp/skin_05_30_OF.mzML2527 1 CCMSLIB00013651275 1571 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847591 49410.7 241.235 1.68492 7 0.000305176 181.122 1 temp/skin_09_90_FH.mzML1571 1 CCMSLIB00005883946 455 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847588 47761.9 70.3439 63.6846 5 0.0130615 205.084 1 temp/skin_07_480_OF.mzML455 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00010135642 1637 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847563 137390.0 259.563 0.88099 10 0.000396729 450.322 1 temp/bld_plt2_10_30_1.mzML1637 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013645624 2487 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847554 153818.0 398.081 0.0932786 11 6.10352e-05 654.332 1 temp/derm_000092379.mzML2487 1 CCMSLIB00010148019 1928 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847554 61895.7 295.286 0.0 7 0.0 300.29 1 temp/skin_04_600_UB.mzML1928 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003135259 2679 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847539 42025.9 427.843 8.13469 2 0.00170898 210.088 1 temp/bld_plt2_10_720_1.mzML2679 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1191 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847515 61626.5 182.61 0.728845 4 0.000213623 293.098 1 temp/bld_plt2_09_240_1.mzML1191 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2890 ccms_peak/raw_data/skin_blank_14.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847508 31091.2 430.283 6.82733 2 0.00143433 210.087 1 temp/skin_blank_14.mzML2890 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2733 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847497 32146.9 430.193 7.98943 2 0.00167847 210.088 1 temp/bld_plt2_11_240_1.mzML2733 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005720200 478 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847491 42657.6 73.4129 2.67831 3 0.000549316 205.097 1 temp/bld_plt2_10_720_1.mzML478 1 Tryptophan LC-ESI qTof Commercial Naydja M+H 205.098 204.09 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-LIBRARY 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00005720200 CCMSLIB00013643816 1291 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847455 568741.0 199.47 1.51962 6 0.000427246 281.153 1 temp/skin_10_360_OF.mzML1291 1 CCMSLIB00005436240 115 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847439 91818.5 16.9639 2.75833 2 0.00100708 365.106 1 temp/skin_05_360_OF.mzML115 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00006681951 149 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847412 46028.7 22.2675 2.84721 4 0.000427246 150.058 1 temp/bld_plt1_trep_10_120_T3.mzML149 1 METHIONINE ESI qTof isolated MoNA MoNA:MoNA036476 M+H 150.058 0.0 1.0 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""" 3.0 positive MONA 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:CCMSLIB00006681951 CCMSLIB00010133612 1828 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847348 468900.0 283.615 43.033 2 0.0198059 460.269 1 temp/skin_10_600_OF.mzML1828 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1312 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847334 669434.0 199.701 0.9769 7 0.000274658 281.153 1 temp/skin_03_600_OF.mzML1312 1 CCMSLIB00000567955 2219 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847308 120152.0 350.94 3.25524 6 0.000915527 281.248 1 temp/bld_plt2_03_120_1.mzML2219 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 1130 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84726 264452.0 175.719 3.66676 5 0.000671387 183.102 1 temp/skin_10_480_FH.mzML1130 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2654 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847236 29758.7 422.842 6.97259 2 0.00146484 210.087 1 temp/bld_plt1_11_30_1.mzML2654 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006681690 220 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847233 124570.0 33.1592 86.647 4 0.0152588 176.118 1 temp/skin_07_120_OF.mzML220 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00003135796 989 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847224 37151.0 154.858 0.112598 3 3.05176e-05 271.032 1 temp/bld_plt1_09_60_1.mzML989 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013643816 1288 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.84722 442047.0 199.747 1.73671 7 0.000488281 281.153 1 temp/skin_10_480_FH.mzML1288 1 CCMSLIB00013643816 1279 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847195 410604.0 199.261 2.71361 6 0.000762939 281.154 1 temp/skin_04_30_UB.mzML1279 1 CCMSLIB00010133612 1825 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847195 273453.0 285.162 42.9004 2 0.0197449 460.269 1 temp/skin_10_360_UB.mzML1825 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1181 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847187 953388.0 181.539 2.49652 6 0.000701904 281.154 1 temp/skin_03_720_UB.mzML1181 1 CCMSLIB00013643816 1198 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847174 477517.0 181.801 1.84526 6 0.000518799 281.153 1 temp/skin_03_120_FH.mzML1198 1 CCMSLIB00013651275 1558 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847166 41016.7 240.232 2.52738 7 0.000457764 181.122 1 temp/skin_08_600_FH.mzML1558 1 CCMSLIB00000567955 2247 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847143 95659.9 348.632 1.51911 9 0.000427246 281.247 1 temp/skin_02_0_FH.mzML2247 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013642870 1550 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847135 65164.2 237.287 1.60067 6 0.000289917 181.123 1 temp/skin_05_360_OF.mzML1550 1 CCMSLIB00000221217 903 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84711 56213.6 140.037 1.99196 3 0.000579834 291.086 1 temp/skin_10_360_OF.mzML903 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010129864 2024 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847092 69964.3 314.444 1.0362 6 0.000427246 412.321 1 temp/skin_10_720_FH.mzML2024 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00005738623 2091 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847089 116228.0 321.757 0.655747 6 0.000183105 279.232 1 temp/skin_05_120_FH.mzML2091 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1315 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847085 526584.0 199.961 3.03924 7 0.000854492 281.154 1 temp/skin_11_360_OF.mzML1315 1 CCMSLIB00005738623 2616 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847084 90776.5 417.752 1.09291 6 0.000305176 279.232 1 temp/bld_plt2_10_720_1.mzML2616 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2367 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84708 53268.7 373.074 1.09291 7 0.000305176 279.232 1 temp/bld_plt2_08_60_1.mzML2367 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003138424 2044 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847073 54302.9 313.691 28.6832 3 0.00872803 304.3 1 temp/skin_03_30_OF.mzML2044 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013643816 1178 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847055 273748.0 182.375 1.73671 6 0.000488281 281.153 1 temp/skin_01_240_OF.mzML1178 1 CCMSLIB00013654623 1076 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847049 40439.1 159.544 3.16375 6 0.000946045 299.027 1 temp/bld_plt2_blk_04.mzML1076 1 CCMSLIB00010125870 2744 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847026 32850.5 413.765 1.82693 6 0.000488281 267.268 1 temp/bld_plt2_blk_05.mzML2744 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010135642 1655 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.847005 176381.0 258.683 0.677684 10 0.000305176 450.322 1 temp/bld_plt2_04_1440_1.mzML1655 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013654763 1368 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.847004 87896.1 213.881 2.46684 3 0.000671387 272.164 1 temp/skin_07_480_FH.mzML1368 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013643816 1194 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846987 498662.0 181.072 2.49652 6 0.000701904 281.154 1 temp/skin_09_30_FH.mzML1194 1 CCMSLIB00003139384 124 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846962 560732.0 18.4535 59.3877 7 0.0117645 198.085 1 temp/skin_02_60_FH.mzML124 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00013651275 1537 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846959 62355.2 239.569 2.27464 7 0.000411987 181.122 1 temp/skin_08_120_UB.mzML1537 1 CCMSLIB00010133612 1831 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846943 344741.0 284.555 43.4308 2 0.019989 460.269 1 temp/skin_09_0_UB.mzML1831 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135932 1886 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846939 46981.6 288.328 3.91676 6 0.000717163 183.102 1 temp/skin_04_480_FH.mzML1886 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654764 1290 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846924 273292.0 200.147 7.30942 3 0.00177002 242.154 1 temp/bld_plt1_trep_09_120_T1.mzML1290 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00003135259 2687 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846911 36139.0 422.197 6.24628 2 0.00131226 210.087 1 temp/derm_000092382.mzML2687 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655151 232 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846874 53957.1 35.5933 2.92075 6 0.000686646 235.093 1 temp/bld_plt2_04_1440_1.mzML232 1 CCMSLIB00010148019 1886 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846864 72347.4 295.035 0.71139 7 0.000213623 300.29 1 temp/skin_01_720_OF.mzML1886 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013651275 1547 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846864 39163.0 240.237 2.27464 6 0.000411987 181.122 1 temp/skin_09_600_UB.mzML1547 1 CCMSLIB00013643816 1295 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846833 485429.0 199.527 2.60507 7 0.000732422 281.154 1 temp/skin_04_360_FH.mzML1295 1 CCMSLIB00003135259 2939 ccms_peak/raw_data/skin_blank_27.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84683 44115.6 440.986 6.89996 2 0.00144958 210.087 1 temp/skin_blank_27.mzML2939 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136765 2246 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84682 252748.0 346.081 0.430943 10 0.00012207 283.263 1 temp/skin_07_360_OF.mzML2246 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010151226 1371 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846811 116446.0 214.029 0.469173 4 0.000152588 325.228 1 temp/skin_09_0_UB.mzML1371 1 Denatonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 325.227 325.227 1.0 CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1 """InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1""" ZFQMTVNLDNXRNQ-UHFFFAOYSA-O 3.0 Positive MCE-DRUG 325.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze ZFQMTVNLDNXRNQ-UHFFFAOYSA-O ZFQMTVNLDNXRNQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151226 CCMSLIB00000567955 1926 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846808 73191.7 292.516 2.17016 10 0.000610352 281.248 1 temp/skin_11_30_OF.mzML1926 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 1684 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846806 70658.1 257.358 3.50009 6 0.000640869 183.102 1 temp/skin_11_600_FH.mzML1684 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654623 1035 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846795 43266.3 159.228 3.98021 6 0.00119019 299.027 1 temp/bld_plt2_09_30_1.mzML1035 1 CCMSLIB00003135259 2442 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846788 33665.3 391.761 7.11785 2 0.00149536 210.087 1 temp/bld_plt1_01_120_1.mzML2442 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133612 1859 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846771 446072.0 284.032 43.1656 2 0.0198669 460.269 1 temp/skin_04_90_UB.mzML1859 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010144920 1824 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846767 76556.9 282.425 1.82166 6 0.000579834 318.3 1 temp/skin_10_1440_UB.mzML1824 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00010129864 2052 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846754 70587.7 316.278 0.296057 5 0.00012207 412.321 1 temp/skin_09_480_FH.mzML2052 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00013654763 1384 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846734 71423.9 213.748 0.897032 4 0.000244141 272.165 1 temp/skin_08_720_FH.mzML1384 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013643816 1305 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846732 687291.0 199.8 3.36488 7 0.000946045 281.154 1 temp/skin_03_90_OF.mzML1305 1 CCMSLIB00005884957 291 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846729 90530.3 45.7162 72.8411 6 0.0133362 183.099 1 temp/skin_07_60_FH.mzML291 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010133612 1845 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846726 487366.0 285.02 42.7015 2 0.0196533 460.269 1 temp/skin_10_30_FH.mzML1845 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013655151 224 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846708 51004.9 34.1906 2.40151 6 0.000564575 235.093 1 temp/bld_plt2_trep_10_120_T3.mzML224 1 CCMSLIB00010109057 195 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846699 43304.6 29.6645 0.0 7 0.0 181.072 1 temp/bld_plt1_05_1440_1.mzML195 1 theobromine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 181.072 0.0 1.0 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)""" 3.0 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:CCMSLIB00010109057 CCMSLIB00004694538 446 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846696 41760.9 68.7174 63.9822 4 0.0131226 205.084 1 temp/skin_04_480_UB.mzML446 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003135932 1649 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846684 54216.7 256.876 3.75009 6 0.000686646 183.102 1 temp/skin_09_90_UB.mzML1649 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 1922 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846674 91663.1 292.095 1.62762 10 0.000457764 281.247 1 temp/skin_11_0_OF.mzML1922 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136918 1806 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84662 44723.9 277.508 0.853209 3 0.000244141 286.144 1 temp/skin_04_1440_UB.mzML1806 1 Spectral Match to Piperine from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H 286.144 285.137 1.0 94622 C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 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+ 3.0 Positive GNPS-NIST14-MATCHES 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136918 CCMSLIB00010133612 1849 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846618 566319.0 284.027 43.0993 2 0.0198364 460.269 1 temp/skin_07_0_UB.mzML1849 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1314 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846606 556263.0 199.835 2.82216 7 0.000793457 281.154 1 temp/skin_03_60_OF.mzML1314 1 CCMSLIB00013654623 1020 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846605 31392.5 159.837 3.0617 6 0.000915527 299.027 1 temp/bld_plt1_03_90_1.mzML1020 1 CCMSLIB00013643816 1177 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.8466 390426.0 181.459 2.17089 7 0.000610352 281.153 1 temp/skin_10_480_OF.mzML1177 1 CCMSLIB00000567955 1908 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846594 150750.0 290.688 3.14673 9 0.00088501 281.248 1 temp/skin_05_0_FH.mzML1908 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010102901 104 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846567 969987.0 15.4169 0.154063 4 3.05176e-05 198.085 1 temp/skin_07_60_FH.mzML104 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00010133612 1784 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846533 209867.0 283.641 43.0993 2 0.0198364 460.269 1 temp/derm_000092379.mzML1784 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010148019 1899 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846514 63813.9 293.59 0.609763 7 0.000183105 300.29 1 temp/skin_10_240_FH.mzML1899 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003137498 304 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84651 40252.6 45.2123 0.261401 6 4.57764e-05 175.119 1 temp/skin_05_0_FH.mzML304 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00013643816 1171 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846494 247522.0 181.508 2.38798 6 0.000671387 281.154 1 temp/skin_07_720_FH.mzML1171 1 CCMSLIB00010149160 2152 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846482 75652.2 331.408 0.609876 6 0.000366211 600.468 1 temp/skin_04_720_OF.mzML2152 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013643816 1303 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846482 466411.0 200.399 2.38798 7 0.000671387 281.154 1 temp/skin_03_1440_OF.mzML1303 1 CCMSLIB00005736064 2515 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846461 46669.4 393.042 1.84464 10 0.000518799 281.248 1 temp/skin_01_720_OF.mzML2515 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013643816 1286 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846444 341334.0 199.633 2.38798 5 0.000671387 281.154 1 temp/skin_10_120_OF.mzML1286 1 CCMSLIB00006680044 1496 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846433 167079.0 234.263 2.00567 14 0.0010376 517.33 1 temp/derm_000092451.mzML1496 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1.0 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""" 3.0 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 CCMSLIB00010114338 2448 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846422 31138.1 390.285 0.345152 7 9.15527e-05 265.253 1 temp/bld_plt2_10_720_1.mzML2448 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005435779 1655 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846412 59094.8 258.625 2.81127 4 0.000823975 293.098 1 temp/bld_plt2_11_360_1.mzML1655 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00006679960 2231 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84641 139495.0 343.974 0.861887 12 0.000244141 283.263 1 temp/skin_04_720_OF.mzML2231 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00005746713 1104 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846395 181032.0 171.201 0.168058 5 6.10352e-05 363.18 1 temp/skin_08_720_FH.mzML1104 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00013643816 1166 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846378 625952.0 180.556 3.14779 5 0.00088501 281.154 1 temp/skin_10_240_UB.mzML1166 1 CCMSLIB00003135837 2411 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846354 38274.8 369.902 8.25414 7 0.00169373 205.195 1 temp/skin_04_480_FH.mzML2411 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1.0 515695 3.0 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00013643816 1310 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846349 434862.0 199.312 3.14779 6 0.00088501 281.154 1 temp/skin_11_90_OF.mzML1310 1 CCMSLIB00003135796 1014 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846347 35069.6 152.742 0.900782 3 0.000244141 271.032 1 temp/derm_000092412.mzML1014 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000567923 2122 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846334 23833.8 328.566 1.73613 8 0.000488281 281.247 1 temp/skin_10_30_UB.mzML2122 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00000223091 462 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846329 36921.2 72.0731 3.1452 4 0.000915527 291.086 1 temp/skin_08_720_FH.mzML462 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00005758428 493 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846313 27060.6 77.0209 1.88712 4 0.000549316 291.086 1 temp/skin_03_720_FH.mzML493 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00006366743 882 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846306 47707.6 138.119 12.2662 4 0.00357056 291.086 1 temp/skin_09_360_UB.mzML882 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013643816 1292 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846294 469706.0 200.322 2.60507 7 0.000732422 281.154 1 temp/skin_04_120_FH.mzML1292 1 CCMSLIB00000221217 604 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846283 38917.5 92.3205 2.93552 4 0.000854492 291.086 1 temp/skin_03_720_OF.mzML604 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010133612 1837 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846283 462010.0 284.358 43.2319 2 0.0198975 460.269 1 temp/skin_08_480_FH.mzML1837 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003139023 476 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846245 36144.0 73.151 1.56236 4 0.000320435 205.097 1 temp/bld_plt1_08_30_1.mzML476 1 Spectral Match to L-Tryptophan from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003139023 CCMSLIB00000567955 2486 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846241 69008.0 392.109 2.49569 10 0.000701904 281.248 1 temp/bld_plt2_08_1440_1.mzML2486 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2750 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846238 27362.8 430.673 6.46417 2 0.00135803 210.087 1 temp/skin_08_720_FH.mzML2750 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006121242 3309 ccms_peak/raw_data/diphen_1ulmL_test_LC_newmethod.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846226 46620.4 505.333 1.1913 2 0.000305176 256.17 1 temp/diphen_1ulmL_test_LC_newmethod.mzML3309 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121242 CCMSLIB00013643816 1305 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846222 577150.0 199.222 1.84526 6 0.000518799 281.153 1 temp/skin_05_120_OF.mzML1305 1 CCMSLIB00003138424 2023 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846212 38468.5 312.911 29.6861 3 0.0090332 304.3 1 temp/skin_05_60_FH.mzML2023 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005436240 115 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846212 60146.3 16.8992 2.59116 2 0.000946045 365.106 1 temp/skin_09_720_FH.mzML115 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010133612 1858 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846199 170263.0 286.719 42.9667 2 0.0197754 460.269 1 temp/skin_09_720_FH.mzML1858 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010111615 210 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846199 22928.8 32.0674 1.48044 5 0.000305176 206.139 1 temp/bld_plt1_01_720_1.mzML210 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00010135642 1675 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846194 275237.0 257.709 0.745453 10 0.000335693 450.321 1 temp/derm_000092424.mzML1675 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00003135259 3052 ccms_peak/raw_data/derm_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846189 41949.8 456.927 6.39154 2 0.00134277 210.087 1 temp/derm_blk_05.mzML3052 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 1927 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846131 95097.4 292.591 1.41061 8 0.000396729 281.247 1 temp/skin_11_600_OF.mzML1927 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133612 1820 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846131 303772.0 284.273 43.1656 2 0.0198669 460.269 1 temp/skin_04_60_OF.mzML1820 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1821 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846122 324642.0 283.176 43.0993 2 0.0198364 460.269 1 temp/derm_000092417.mzML1821 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1866 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846112 131349.0 283.992 43.033 2 0.0198059 460.269 1 temp/skin_11_480_FH.mzML1866 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013650515 931 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846111 146786.0 143.535 30.6254 5 0.00836182 273.027 1 temp/skin_05_360_FH.mzML931 1 CCMSLIB00003135259 2654 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84611 29457.6 423.268 7.26312 2 0.00152588 210.088 1 temp/bld_plt1_05_60_1.mzML2654 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010151338 2486 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846103 193257.0 380.385 1.07286 6 0.000427246 398.233 1 temp/skin_11_90_OF.mzML2486 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00003136956 2697 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846089 85563.9 431.506 2.29428 3 0.00134277 585.27 1 temp/bld_plt1_04_240_1.mzML2697 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003136765 2184 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846078 93097.2 344.814 1.72377 12 0.000488281 283.263 1 temp/bld_plt1_11_480_1.mzML2184 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010144917 1839 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846077 46479.1 284.548 0.57526 5 0.000183105 318.3 1 temp/skin_02_60_UB.mzML1839 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144917 CCMSLIB00013643816 1295 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846075 320993.0 199.882 4.01614 7 0.00112915 281.154 1 temp/skin_07_720_UB.mzML1295 1 CCMSLIB00013655151 529 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846062 36580.6 80.863 3.18037 6 0.000747681 235.093 1 temp/bld_plt1_03_360_1.mzML529 1 CCMSLIB00013643816 1176 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.846061 899395.0 180.94 2.60507 6 0.000732422 281.154 1 temp/skin_05_720_UB.mzML1176 1 CCMSLIB00003135796 990 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.846051 39755.4 153.456 0.225195 3 6.10352e-05 271.032 1 temp/bld_plt1_08_30_1.mzML990 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003136870 2228 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84601 180985.0 343.605 0.430943 10 0.00012207 283.263 1 temp/skin_04_720_UB.mzML2228 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010145118 103 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845994 205097.0 15.4495 0.832966 3 0.000244141 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML103 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1317 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845963 548694.0 199.396 4.12469 7 0.00115967 281.154 1 temp/skin_11_240_OF.mzML1317 1 CCMSLIB00006681219 204 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845955 202938.0 30.0673 0.609937 5 0.000106812 175.119 1 temp/skin_07_600_OF.mzML204 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010125870 2627 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845951 49413.3 418.08 1.48438 5 0.000396729 267.268 1 temp/bld_plt2_07_480_1.mzML2627 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010102901 109 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84591 581947.0 16.2361 1.00141 4 0.000198364 198.085 1 temp/skin_05_720_OF.mzML109 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00000221217 299 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845885 32800.2 45.3743 1.36292 4 0.000396729 291.087 1 temp/skin_07_120_OF.mzML299 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013643816 1285 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845883 369498.0 199.456 2.06234 7 0.000579834 281.153 1 temp/skin_09_240_OF.mzML1285 1 CCMSLIB00013644959 951 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845875 84935.7 146.526 2.79987 4 0.00088501 316.09 1 temp/bld_plt2_03_720_1.mzML951 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00010114338 2208 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845866 45336.7 345.617 1.26556 8 0.000335693 265.253 1 temp/skin_08_1440_OF.mzML2208 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013643816 1281 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845844 545259.0 198.666 3.25633 7 0.000915527 281.154 1 temp/skin_10_0_OF.mzML1281 1 CCMSLIB00005435780 210 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845826 96718.0 32.1454 2.42142 6 0.000762939 315.08 1 temp/bld_plt1_07_120_1.mzML210 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010133612 1831 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845804 193473.0 284.833 43.033 2 0.0198059 460.269 1 temp/skin_08_480_OF.mzML1831 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005883946 447 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845804 39110.7 68.5878 63.9822 5 0.0131226 205.084 1 temp/skin_05_90_OF.mzML447 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013643816 1278 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845777 429557.0 199.319 2.9307 6 0.000823975 281.154 1 temp/skin_02_60_OF.mzML1278 1 CCMSLIB00010145118 1179 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845774 78944.3 182.022 1.66593 3 0.000488281 293.098 1 temp/bld_plt2_02_720_1.mzML1179 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010125664 2259 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845765 39242.7 346.599 2.18597 7 0.000579834 265.252 1 temp/skin_03_30_FH.mzML2259 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010138900 1636 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845758 175920.0 259.121 0.677684 12 0.000305176 450.322 1 temp/bld_plt2_10_720_1.mzML1636 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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:CCMSLIB00010138900 CCMSLIB00003134732 2314 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845755 55447.0 364.109 1.72767 4 0.000518799 300.29 1 temp/skin_07_0_FH.mzML2314 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 1.0 544310 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) 3.0 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 CCMSLIB00003137464 2419 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845751 43091.2 386.016 2.04035 8 0.000549316 269.227 1 temp/bld_plt2_05_120_1.mzML2419 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00003135796 1038 ccms_peak/raw_data/derm_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845744 47142.3 152.425 0.562988 3 0.000152588 271.032 1 temp/derm_blk_05.mzML1038 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013643816 1197 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845743 684030.0 181.758 1.51962 6 0.000427246 281.153 1 temp/skin_11_120_UB.mzML1197 1 CCMSLIB00010133612 1898 ccms_peak/raw_data/derm_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845716 425940.0 281.688 43.2982 2 0.019928 460.269 1 temp/derm_blk_05.mzML1898 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010152594 2147 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845714 75479.5 339.221 4.37279 2 0.0012207 279.158 1 temp/bld_plt2_02_360_1.mzML2147 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013643816 1314 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845703 425415.0 199.668 3.03924 7 0.000854492 281.154 1 temp/skin_03_90_FH.mzML1314 1 CCMSLIB00010149160 2257 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845683 265598.0 351.434 1.01646 8 0.000610352 600.468 1 temp/skin_02_60_OF.mzML2257 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135796 1007 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845679 45409.7 152.328 0.562988 3 0.000152588 271.032 1 temp/derm_000092442.mzML1007 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010133612 1829 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84567 477320.0 283.923 43.0993 2 0.0198364 460.269 1 temp/skin_03_0_OF.mzML1829 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010150325 2414 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84564 135767.0 374.601 0.374098 10 0.00012207 326.305 1 temp/skin_10_30_UB.mzML2414 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00003134529 1419 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845633 64804.9 213.253 0.208241 4 6.10352e-05 293.098 1 temp/bld_plt1_blk_03.mzML1419 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00005720200 480 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84562 45749.4 73.9676 2.23193 3 0.000457764 205.098 1 temp/bld_plt2_08_0_1.mzML480 1 Tryptophan LC-ESI qTof Commercial Naydja M+H 205.098 204.09 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-LIBRARY 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00005720200 CCMSLIB00005435780 206 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845595 78221.5 32.0851 2.80885 7 0.00088501 315.08 1 temp/bld_plt1_03_480_1.mzML206 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006679780 195 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845593 35175.0 29.4527 0.337077 4 6.10352e-05 181.072 1 temp/bld_plt2_05_360_1.mzML195 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00013644688 1906 ccms_peak/raw_data/skin_blank_28.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845588 39182.3 284.252 1.99762 2 0.000793457 397.201 1 temp/skin_blank_28.mzML1906 1 CCMSLIB00013654763 1245 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845584 112934.0 191.637 0.784903 4 0.000213623 272.165 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML1245 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010149160 1975 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845579 59650.1 305.229 0.50823 6 0.000305176 600.468 1 temp/skin_10_0_OF.mzML1975 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010133612 1827 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845559 628319.0 284.588 41.9721 2 0.0193176 460.269 1 temp/skin_09_30_UB.mzML1827 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010136745 1026 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845559 40607.2 153.05 0.337793 4 9.15527e-05 271.032 1 temp/derm_000092375.mzML1026 1 sulfamethizole ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 271.032 270.025 1.0 Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 """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)""" VACCAVUAMIDAGB-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010136745 CCMSLIB00013643816 1296 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845556 372379.0 199.237 3.36488 7 0.000946045 281.154 1 temp/skin_05_720_UB.mzML1296 1 CCMSLIB00013643816 1300 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845555 395965.0 199.447 2.60507 6 0.000732422 281.154 1 temp/skin_09_120_UB.mzML1300 1 CCMSLIB00003137028 224 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845547 27243.7 34.4727 0.207963 6 4.57764e-05 220.118 1 temp/bld_plt2_05_30_1.mzML224 1 Spectral Match to Pantothenic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 220.118 0.0 1.0 599542 3.0 Positive GNPS-NIST14-MATCHES 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137028 CCMSLIB00010143128 2586 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845526 62682.4 398.53 0.540557 5 0.000152588 282.279 1 temp/skin_11_90_UB.mzML2586 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00010114338 2603 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845512 41721.5 414.633 1.03546 7 0.000274658 265.253 1 temp/bld_plt1_09_1440_1.mzML2603 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013655151 229 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845509 60620.0 35.0953 3.05056 6 0.000717163 235.093 1 temp/bld_plt2_01_240_1.mzML229 1 CCMSLIB00013643816 1304 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845498 581102.0 199.271 3.36488 6 0.000946045 281.154 1 temp/skin_11_60_UB.mzML1304 1 CCMSLIB00013643816 1304 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845493 235823.0 200.257 3.47342 6 0.000976562 281.154 1 temp/skin_05_90_OF.mzML1304 1 CCMSLIB00003136870 2222 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845493 94469.3 344.32 1.07736 10 0.000305176 283.263 1 temp/skin_07_360_FH.mzML2222 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000567955 1905 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84549 83840.8 290.892 2.7127 9 0.000762939 281.248 1 temp/skin_09_90_OF_20200811221253.mzML1905 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2864 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845478 60400.6 456.018 6.68207 2 0.00140381 210.087 1 temp/derm_000092433.mzML2864 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1279 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845469 479884.0 199.294 1.73671 6 0.000488281 281.153 1 temp/skin_08_1440_UB.mzML1279 1 CCMSLIB00013643816 1310 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845439 596443.0 199.158 3.25633 7 0.000915527 281.154 1 temp/skin_03_360_OF.mzML1310 1 CCMSLIB00010102901 109 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845432 517016.0 16.2537 0.462189 4 9.15527e-05 198.085 1 temp/skin_02_480_FH.mzML109 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00000567955 1904 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84541 87138.5 292.384 1.3021 8 0.000366211 281.247 1 temp/skin_11_360_FH.mzML1904 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010152594 2270 ccms_peak/raw_data/skin_blank_09.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845393 44077.5 339.34 0.0 2 0.0 279.159 1 temp/skin_blank_09.mzML2270 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013643816 1280 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845387 284055.0 199.69 2.9307 6 0.000823975 281.154 1 temp/skin_09_360_UB.mzML1280 1 CCMSLIB00013644959 952 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845368 79457.9 147.725 3.08952 5 0.000976562 316.09 1 temp/bld_plt2_10_30_1.mzML952 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00006117016 1329 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845367 66760.4 206.264 0.16804 11 6.10352e-05 363.217 1 temp/bld_plt1_07_30_1.mzML1329 1 Cortisol - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 363.217 0.0 1.0 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 363.217 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117016 CCMSLIB00010149160 2091 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845364 82845.6 325.526 1.21975 6 0.000732422 600.469 1 temp/skin_08_60_UB.mzML2091 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013643816 1284 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845351 429496.0 199.369 2.27943 7 0.000640869 281.153 1 temp/skin_07_480_UB.mzML1284 1 CCMSLIB00013650515 939 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.84534 108594.0 141.612 30.9607 5 0.00845337 273.027 1 temp/skin_11_30_OF.mzML939 1 CCMSLIB00010133612 1820 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845339 333281.0 284.552 42.7015 2 0.0196533 460.269 1 temp/skin_01_0_UB.mzML1820 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1161 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845332 280786.0 181.581 2.27943 7 0.000640869 281.153 1 temp/skin_05_240_FH.mzML1161 1 CCMSLIB00005435563 1360 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845315 83359.9 215.573 2.03332 11 0.000976562 480.278 1 temp/derm_000092379.mzML1360 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 480.279 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 480.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435563 CCMSLIB00013643816 1273 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845312 318539.0 199.011 2.06234 6 0.000579834 281.153 1 temp/skin_09_30_UB.mzML1273 1 CCMSLIB00003138556 2388 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845309 42175.6 364.247 2.74394 4 0.000823975 300.29 1 temp/skin_11_1440_OF.mzML2388 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00005738623 2369 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845305 63724.2 372.375 0.98362 8 556.45 279.232 3 temp/bld_plt1_trep_09_120_T2.mzML2369 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010133612 1813 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845301 589326.0 284.027 42.6352 2 0.0196228 460.269 1 temp/skin_01_360_FH.mzML1813 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1289 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845291 267061.0 199.692 3.79906 7 0.00106812 281.154 1 temp/skin_10_240_FH.mzML1289 1 CCMSLIB00000567955 2380 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845281 45518.8 362.511 2.49569 8 0.000701904 281.248 1 temp/skin_11_240_OF.mzML2380 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643816 1320 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845266 462332.0 200.119 3.25633 7 0.000915527 281.154 1 temp/skin_03_480_OF.mzML1320 1 CCMSLIB00010114338 2611 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845254 66890.7 413.438 0.230102 8 6.10352e-05 265.253 1 temp/bld_plt2_09_30_1.mzML2611 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006366743 486 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845236 21612.7 74.9811 12.371 2 0.00360107 291.086 1 temp/skin_05_360_OF.mzML486 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005883437 514 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845235 65027.9 79.7639 1.77954 2 0.000320435 180.066 1 temp/bld_plt1_10_120_1.mzML514 1 HIPPURATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 180.066 0.0 1.0 495-69-2 OC(=O)CNC(=O)C1=CC=CC=C1 InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) 1.0 Positive GNPS-LIBRARY 180.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883437 CCMSLIB00010114338 2674 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845206 25777.5 411.586 0.690305 7 0.000183105 265.253 1 temp/skin_11_1440_FH.mzML2674 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010145118 1368 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845203 53427.9 212.476 0.0 2 0.0 293.098 1 temp/bld_plt2_03_60_1.mzML1368 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006121237 2793 ccms_peak/raw_data/diphen_calcurve_blk_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845182 55500.1 424.555 1.31043 2 0.000335693 256.17 1 temp/diphen_calcurve_blk_2.mzML2793 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121237 CCMSLIB00013654623 1040 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845177 36279.6 159.096 3.16375 6 0.000946045 299.027 1 temp/bld_plt2_04_120_1.mzML1040 1 CCMSLIB00013643816 1269 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845167 236087.0 200.031 2.82216 6 0.000793457 281.154 1 temp/skin_08_0_OF.mzML1269 1 CCMSLIB00003135259 2737 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845145 31347.7 430.677 7.40838 2 0.0015564 210.088 1 temp/skin_01_30_OF.mzML2737 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010152594 2267 ccms_peak/raw_data/skin_blank_19.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845134 44958.5 338.908 0.0 2 0.0 279.159 1 temp/skin_blank_19.mzML2267 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000567955 1889 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845132 61092.6 291.935 2.06165 8 0.000579834 281.248 1 temp/skin_10_600_UB.mzML1889 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133612 1845 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845119 173294.0 284.898 43.2982 2 0.019928 460.269 1 temp/skin_04_240_FH.mzML1845 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010141354 2476 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845118 70268.2 385.116 0.882679 4 0.000274658 311.164 1 temp/skin_08_90_OF.mzML2476 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141354 CCMSLIB00003135796 991 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845116 36176.4 154.782 0.112598 3 3.05176e-05 271.032 1 temp/bld_plt1_10_0_1.mzML991 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003136870 2210 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845084 76729.1 342.991 0.754151 10 0.000213623 283.263 1 temp/skin_09_240_UB.mzML2210 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000567955 2233 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845049 104645.0 353.934 3.47226 6 0.000976562 281.248 1 temp/bld_plt2_02_30_1.mzML2233 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010135642 1515 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845046 311410.0 236.206 0.88099 11 0.000396729 450.321 1 temp/derm_000092453.mzML1515 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00000579756 1544 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845041 29812.8 236.802 2.38247 2 0.000457764 192.138 1 temp/derm_000092442.mzML1544 1 DEET LC-ESI Orbitrap Commercial CASMI CASMI2016 M+H 192.138 0.0 1.0 4931 CCN(CC)C(=O)C1=CC(C)=CC=C1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" 1.0 Positive CASMI 192.138 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000579756 CCMSLIB00003138672 135 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84502 183072.0 19.7533 5.61463 5 0.000915527 163.06 1 temp/skin_03_240_FH.mzML135 1 Spectral Match to D-(+)-Mannose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 163.061 0.0 1.0 3458284 3.0 Positive GNPS-NIST14-MATCHES 163.061 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138672 CCMSLIB00013643816 1295 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.845008 282258.0 200.577 3.9076 6 0.00109863 281.154 1 temp/skin_07_240_FH.mzML1295 1 CCMSLIB00003135259 2841 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.845007 62763.6 452.726 6.31891 2 0.00132751 210.087 1 temp/derm_000092451.mzML2841 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006121239 1493 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844997 75554.8 219.827 1.78695 2 0.000457764 256.17 1 temp/diphen_calcurve_500ngmL_2_3.mzML1493 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121239 CCMSLIB00013643816 1160 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844985 348698.0 182.028 3.25633 7 0.000915527 281.154 1 temp/skin_10_0_UB.mzML1160 1 CCMSLIB00003136956 1843 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844974 156418.0 289.912 3.75428 2 0.00219727 585.271 1 temp/bld_plt1_03_480_1.mzML1843 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013655151 314 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844965 57835.4 48.7432 1.81736 6 0.000427246 235.092 1 temp/bld_plt1_11_600_1.mzML314 1 CCMSLIB00005465032 1825 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844955 71400.5 288.918 0.170833 11 6.10352e-05 357.279 1 temp/bld_plt1_01_0_1.mzML1825 1 """(4R)-4-((3R,5R,7R,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-2H2O+H 357.279 392.293 1.0 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@H](O)C[C@]4([H])[C@]3(C)CC[C@@H](O)C4 """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""" 1.0 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-IKAPKQLESA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465032 CCMSLIB00013655151 413 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844945 55045.2 64.4721 2.01207 6 0.000473022 235.092 1 temp/bld_plt1_02_480_1.mzML413 1 CCMSLIB00006679780 199 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844899 21817.8 30.0628 0.337077 4 6.10352e-05 181.072 1 temp/bld_plt2_trep_07_120_T2.mzML199 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00013651275 1552 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844859 47990.1 240.173 2.10615 7 0.00038147 181.122 1 temp/skin_02_60_UB.mzML1552 1 CCMSLIB00000567955 2292 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844829 95860.2 351.302 1.95315 7 0.000549316 281.248 1 temp/skin_03_360_FH.mzML2292 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010145118 1118 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844822 50906.6 167.575 1.04121 2 0.000305176 293.098 1 temp/bld_plt1_blk_03.mzML1118 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2663 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84473 43352.3 421.516 5.73786 3 0.00120544 210.087 1 temp/derm_000092374.mzML2663 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2716 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844723 34486.6 424.526 6.82733 2 0.00143433 210.087 1 temp/derm_000092452.mzML2716 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1363 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844715 44317.7 212.815 0.104121 2 3.05176e-05 293.098 1 temp/bld_plt2_08_09_1.mzML1363 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00004719735 1339 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844698 50418.0 205.968 0.336081 9 0.00012207 363.217 1 temp/bld_plt2_04_120_1.mzML1339 1 Hydrocortisone ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001965 [M+H]+ 363.217 0.0 1.0 C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719735 CCMSLIB00013643816 1294 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844694 447702.0 200.261 3.25633 6 0.000915527 281.154 1 temp/skin_05_60_OF.mzML1294 1 CCMSLIB00013643816 1174 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844684 722991.0 181.442 2.17089 5 0.000610352 281.153 1 temp/skin_04_720_FH.mzML1174 1 CCMSLIB00013643816 1312 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844681 352244.0 199.731 3.69051 7 0.0010376 281.154 1 temp/skin_11_120_FH.mzML1312 1 CCMSLIB00005730242 1323 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844645 80371.7 206.065 0.16804 14 6.10352e-05 363.217 1 temp/bld_plt1_11_90_1.mzML1323 1 Massbank:EQ320102 (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one|Cortisol|Hydrocortisone ESI Hybrid FT Isolated Massbank Massbank M+H 363.217 0.0 1.0 50-23-7 80562-38-5 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O 1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 3.0 Positive MASSBANK 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005730242 CCMSLIB00000223091 611 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844635 34640.8 95.2499 2.30648 4 0.000671387 291.086 1 temp/skin_05_0_UB.mzML611 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00005884957 351 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844609 154739.0 54.2056 73.6745 5 0.0134888 183.099 1 temp/skin_07_240_FH.mzML351 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013654763 1382 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844604 136485.0 213.842 2.24258 4 0.000610352 272.164 1 temp/skin_01_240_OF.mzML1382 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00000424785 382 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844601 111407.0 59.3293 6.40449 2 0.00115967 181.072 1 temp/bld_plt2_08_360_1.mzML382 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00005731255 2111 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844578 58091.6 328.336 2.60419 8 0.000732422 281.248 1 temp/skin_07_1440_FH.mzML2111 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003137325 1777 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84457 20157.8 276.703 23.0518 5 0.00473022 205.195 1 temp/bld_plt2_09_90_1.mzML1777 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.2 222.198 1.0 515695 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 3.0 Positive GNPS-NIST14-MATCHES 205.2 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:CCMSLIB00003137325 CCMSLIB00013643816 1164 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844541 515493.0 182.704 2.71361 5 0.000762939 281.154 1 temp/skin_04_1440_OF.mzML1164 1 CCMSLIB00010151338 2488 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844512 194586.0 379.961 2.06908 6 0.000823975 398.233 1 temp/skin_11_240_OF.mzML2488 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00003142438 367 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844501 83997.6 56.6178 0.252808 4 4.57764e-05 181.072 1 temp/skin_09_0_UB.mzML367 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00013643816 1186 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844495 619306.0 181.649 1.30253 6 0.000366211 281.153 1 temp/skin_03_60_FH.mzML1186 1 CCMSLIB00003136765 2149 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844492 106743.0 342.714 2.37019 12 0.000671387 283.264 1 temp/bld_plt2_05_30_1.mzML2149 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010108593 255 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844474 143676.0 39.8295 2.66431 4 0.000442505 166.086 1 temp/bld_plt2_01_480_1.mzML255 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013643816 1317 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844473 352044.0 199.991 3.79906 7 0.00106812 281.154 1 temp/skin_11_60_OF.mzML1317 1 CCMSLIB00005435515 1495 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844457 112175.0 232.927 0.28369 11 0.00012207 430.295 1 temp/bld_plt1_10_600_1.mzML1495 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00003136870 2258 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84443 110918.0 345.168 1.07736 10 0.000305176 283.263 1 temp/skin_03_90_FH.mzML2258 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 2008 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844421 31875.1 308.17 4.33344 6 0.000793457 183.102 1 temp/skin_05_600_OF.mzML2008 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655151 233 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844409 57962.1 35.4781 2.53132 6 0.000595093 235.093 1 temp/bld_plt2_11_360_1.mzML233 1 CCMSLIB00005738623 2362 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844409 46946.8 371.262 1.31149 6 0.000366211 279.232 1 temp/bld_plt2_09_90_1.mzML2362 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003138672 130 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844393 216176.0 19.361 5.42748 5 0.00088501 163.06 1 temp/skin_08_480_UB.mzML130 1 Spectral Match to D-(+)-Mannose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 163.061 0.0 1.0 3458284 3.0 Positive GNPS-NIST14-MATCHES 163.061 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138672 CCMSLIB00010145118 1122 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844368 51517.9 167.141 0.937087 3 0.000274658 293.098 1 temp/bld_plt2_blk_01.mzML1122 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010122949 184 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844334 139959.0 27.4837 1.40641 7 0.000289917 206.139 1 temp/skin_04_360_UB.mzML184 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00010135642 1533 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844313 135974.0 234.733 0.0677684 10 3.05176e-05 450.321 1 temp/derm_000092424.mzML1533 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013643816 1153 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844306 442594.0 181.302 1.62817 5 0.000457764 281.153 1 temp/skin_01_240_UB.mzML1153 1 CCMSLIB00013643816 1299 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844299 561887.0 199.476 2.49652 6 0.000701904 281.154 1 temp/skin_04_60_FH.mzML1299 1 CCMSLIB00013643816 1299 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.84428 688454.0 199.16 3.69051 7 0.0010376 281.154 1 temp/skin_03_360_FH.mzML1299 1 CCMSLIB00003136870 2170 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844274 55873.8 343.464 1.5083 10 0.000427246 283.263 1 temp/bld_plt1_10_120_1.mzML2170 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000567955 1943 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844252 242207.0 295.611 2.06165 9 0.000579834 281.248 1 temp/skin_11_1440_OF.mzML1943 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003142438 403 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844251 54641.2 62.8487 0.337077 3 6.10352e-05 181.072 1 temp/bld_plt1_09_1440_1.mzML403 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00003135932 1680 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844249 77261.5 256.663 4.58345 6 0.000839233 183.102 1 temp/skin_04_600_FH.mzML1680 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1295 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844213 708924.0 199.368 2.82216 6 0.000793457 281.154 1 temp/skin_05_360_UB.mzML1295 1 CCMSLIB00010114338 2265 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844185 40734.3 345.973 0.920407 7 0.000244141 265.253 1 temp/skin_07_360_UB.mzML2265 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005463897 1742 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844182 52913.1 275.782 0.597917 12 0.000213623 357.279 1 temp/bld_plt2_08_09_1.mzML1742 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00003138424 1984 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844181 28071.9 313.6 30.2878 3 0.00921631 304.3 1 temp/bld_plt2_trep_07_120_T2.mzML1984 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003134529 1362 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844144 43527.0 211.65 0.208241 4 6.10352e-05 293.098 1 temp/bld_plt2_10_90_1.mzML1362 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00005463897 1750 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844137 81028.5 275.696 0.341667 12 0.00012207 357.279 1 temp/bld_plt2_08_480_1.mzML1750 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00013643816 1308 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844104 623998.0 198.929 2.60507 7 0.000732422 281.154 1 temp/skin_11_720_UB.mzML1308 1 CCMSLIB00003136870 2689 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844056 235210.0 415.262 1.61604 10 0.000457764 283.263 1 temp/skin_08_720_UB.mzML2689 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010143338 108 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84402 87212.6 16.1238 0.419011 5 7.62939e-05 182.081 1 temp/derm_000092416.mzML108 1 D-tyrosine (Chimeric precursor selection) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 182.081 181.074 0.0 N[C@H](Cc1ccc(O)cc1)C(=O)O """InChI=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)/t8-/m1/s1""" OUYCCCASQSFEME-MRVPVSSYSA-N 3.0 Positive MCE-DRUG 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-MRVPVSSYSA-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:CCMSLIB00010143338 CCMSLIB00010133612 1846 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.844019 171013.0 285.514 42.7678 2 0.0196838 460.269 1 temp/skin_04_120_FH.mzML1846 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1159 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.844011 272642.0 182.108 2.38798 6 0.000671387 281.154 1 temp/skin_01_90_OF.mzML1159 1 CCMSLIB00013655151 315 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843979 37392.5 48.6741 3.24528 6 0.000762939 235.093 1 temp/bld_plt1_trep_09_120_T1.mzML315 1 CCMSLIB00000567923 2679 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843957 88476.9 425.239 2.7127 9 0.000762939 281.248 1 temp/bld_plt2_04_1440_1.mzML2679 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843955 96423.5 21.4081 2.12016 3 0.000549316 259.093 1 temp/skin_10_0_UB.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005731255 2049 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843953 63779.1 326.419 3.68928 10 0.0010376 281.248 1 temp/bld_plt2_05_30_1.mzML2049 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013643816 1286 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843943 781390.0 199.172 2.82216 6 0.000793457 281.154 1 temp/skin_04_240_FH.mzML1286 1 CCMSLIB00000567955 2355 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843931 15079.6 372.172 3.47226 6 0.000976562 281.248 1 temp/bld_plt2_10_240_1.mzML2355 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567923 1904 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8439 107545.0 294.795 2.27867 9 0.000640869 281.248 1 temp/skin_08_480_UB.mzML1904 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005738623 2115 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843896 88862.0 323.96 2.07653 6 0.000579834 279.231 1 temp/skin_03_60_FH.mzML2115 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000223091 878 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843892 65673.9 137.482 2.621 4 0.000762939 291.086 1 temp/skin_08_1440_FH.mzML878 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003135259 2785 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843885 33164.5 429.853 7.26312 2 0.00152588 210.088 1 temp/skin_11_60_UB.mzML2785 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1294 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843862 513206.0 200.128 1.41108 6 0.000396729 281.153 1 temp/skin_09_1440_OF.mzML1294 1 CCMSLIB00003136956 1838 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843857 116859.0 289.545 3.65 2 0.00213623 585.271 1 temp/bld_plt1_01_60_1.mzML1838 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013643816 1171 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843853 353155.0 182.235 1.9538 5 0.000549316 281.153 1 temp/skin_10_600_OF.mzML1171 1 CCMSLIB00010129864 2058 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84385 36495.5 315.643 1.25824 4 0.000518799 412.322 1 temp/skin_07_240_UB.mzML2058 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00010151338 2500 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843822 312642.0 382.591 1.22612 6 0.000488281 398.233 1 temp/skin_11_30_OF.mzML2500 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00013643816 1275 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843807 388021.0 199.468 2.17089 5 0.000610352 281.153 1 temp/skin_01_0_OF.mzML1275 1 CCMSLIB00010140775 2135 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843805 47977.2 324.923 0.204692 2 6.10352e-05 298.18 1 temp/skin_11_720_UB.mzML2135 1 ibuprofen piconol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 298.18 297.173 1.0 CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1 """InChI=1S/C19H23NO2/c1-14(2)12-16-7-9-17(10-8-16)15(3)19(21)22-13-18-6-4-5-11-20-18/h4-11,14-15H,12-13H2,1-3H3""" ACEWLPOYLGNNHV-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 298.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H23NO2 ACEWLPOYLGNNHV-UHFFFAOYSA-N ACEWLPOYLGNNHV Lipids and lipid-like molecules Prenol lipids Monoterpenoids Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140775 CCMSLIB00013650515 942 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843764 157772.0 144.261 30.5136 5 0.0083313 273.027 1 temp/skin_04_360_OF.mzML942 1 CCMSLIB00003135932 1894 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843757 47084.0 289.252 4.91679 6 0.000900269 183.102 1 temp/skin_11_720_FH.mzML1894 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1290 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843744 259495.0 199.707 3.9076 7 0.00109863 281.154 1 temp/skin_10_240_UB.mzML1290 1 CCMSLIB00000567955 1936 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843681 154023.0 294.97 1.62762 10 0.000457764 281.247 1 temp/skin_03_0_UB.mzML1936 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136870 2590 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843654 158160.0 414.009 0.538679 10 0.000152588 283.263 1 temp/bld_plt1_08_240_1.mzML2590 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010139965 1482 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843613 788222.0 234.469 0.0 9 0.0 464.283 1 temp/derm_000092419.mzML1482 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 464.283 499.297 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" BHTRKEVKTKCXOH-LBSADWJPSA-N 3.0 Positive MCE-DRUG 464.283 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:CCMSLIB00010139965 CCMSLIB00013643816 1283 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843597 333760.0 199.794 2.82216 6 0.000793457 281.154 1 temp/skin_10_120_UB.mzML1283 1 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843597 110998.0 16.0671 2.67474 2 0.000976562 365.106 1 temp/skin_05_480_OF.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003136870 2588 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843557 129074.0 414.746 1.07736 10 0.000305176 283.263 1 temp/bld_plt1_07_1440_1.mzML2588 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013655151 312 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843555 53165.5 48.7895 1.68755 6 0.000396729 235.092 1 temp/bld_plt1_03_480_1.mzML312 1 CCMSLIB00005435780 222 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843552 63672.8 34.2673 3.19628 6 0.00100708 315.08 1 temp/bld_plt1_07_240_1.mzML222 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010145118 1482 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843547 44235.0 229.051 0.728845 3 0.000213623 293.098 1 temp/bld_plt2_04_120_1.mzML1482 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1310 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843516 495341.0 199.173 2.38798 6 0.000671387 281.154 1 temp/skin_11_240_UB.mzML1310 1 CCMSLIB00005884957 342 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84348 91541.7 53.7062 72.9244 6 0.0133514 183.099 1 temp/skin_01_90_OF.mzML342 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005738623 2096 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843476 121629.0 318.282 0.874329 7 0.000244141 279.232 1 temp/skin_11_120_UB.mzML2096 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1290 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843471 590982.0 199.376 3.03924 7 0.000854492 281.154 1 temp/skin_10_480_UB.mzML1290 1 CCMSLIB00003136365 121 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843453 97574.2 18.0378 2.38968 2 0.000915527 383.116 1 temp/bld_plt2_10_720_1.mzML121 1 Spectral Match to .beta.-D-Glucose from NIST14 ESI QQQ Isolated Data from Edlund, McLean, Dorrestein Data deposited by aedlund 2M+Na 383.117 180.063 1.0 492615 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 383.117 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 WQZGKKKJIJFFOK-VFUOTHLCSA-N WQZGKKKJIJFFOK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides|Flavonoids Disaccharides|Flavones|Monosaccharides|Polysaccharides Carbohydrates|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136365 CCMSLIB00013654764 1296 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843446 110886.0 200.82 6.99436 3 0.00169373 242.154 1 temp/bld_plt1_trep_07_120_T2.mzML1296 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00010135642 1643 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843445 157293.0 259.276 0.609916 10 0.000274658 450.322 1 temp/bld_plt1_10_360_1.mzML1643 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00010133612 1826 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843421 244792.0 283.844 42.8341 2 0.0197144 460.269 1 temp/skin_02_0_FH.mzML1826 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84342 562833.0 16.6836 0.648982 7 0.000152588 235.119 1 temp/skin_02_1440_UB.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00006675278 147 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843417 257596.0 21.6659 1.64901 2 0.000427246 259.092 1 temp/skin_07_90_UB.mzML147 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003135259 2989 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843416 35818.3 468.923 6.7547 2 0.00141907 210.087 1 temp/derm_000092456.mzML2989 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010118560 1602 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843393 53704.2 243.411 81.6548 6 0.0154419 189.127 1 temp/skin_03_360_OF.mzML1602 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010118560 CCMSLIB00013645335 1528 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843393 68987.4 237.396 81.7251 6 0.014801 181.122 1 temp/skin_05_240_FH.mzML1528 1 CCMSLIB00000567923 2454 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843387 128727.0 393.768 2.60419 10 0.000732422 281.248 1 temp/bld_plt1_02_600_1.mzML2454 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013643816 1288 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843376 341363.0 199.463 2.71361 7 0.000762939 281.154 1 temp/skin_08_480_UB.mzML1288 1 CCMSLIB00003135932 1767 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843375 57773.9 269.605 4.2501 6 0.000778198 183.102 1 temp/skin_03_120_UB.mzML1767 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005883630 147 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84336 70520.5 21.6646 1.80539 5 0.000305176 169.036 1 temp/bld_plt2_05_360_1.mzML147 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010133612 1849 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84334 201173.0 283.889 43.3645 2 0.0199585 460.269 1 temp/skin_05_720_OF.mzML1849 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013654764 1286 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843329 163581.0 200.382 7.12038 3 0.00172424 242.154 1 temp/bld_plt1_11_90_1.mzML1286 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00013643816 1168 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843293 263385.0 182.487 2.82216 6 0.000793457 281.154 1 temp/skin_02_360_OF.mzML1168 1 CCMSLIB00005883846 118 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843267 85477.1 17.8267 2.17886 7 0.000396729 182.081 1 temp/derm_000092452.mzML118 1 L-TYROSINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883846 CCMSLIB00005746713 1131 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84325 205567.0 171.386 1.1764 5 0.000427246 363.18 1 temp/skin_11_600_OF.mzML1131 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00013655151 220 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843247 56711.2 33.2223 2.66113 6 0.00062561 235.093 1 temp/bld_plt2_05_360_1.mzML220 1 CCMSLIB00010145118 1149 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843235 32817.4 170.107 0.728845 2 0.000213623 293.098 1 temp/bld_plt1_blk_01.mzML1149 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133612 1866 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843234 343114.0 283.64 42.7678 2 0.0196838 460.269 1 temp/skin_03_1440_FH.mzML1866 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000205903 153 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84323 25356.0 22.6391 3.86169 4 0.000930786 241.032 1 temp/bld_plt1_07_120_1.mzML153 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00013654764 1283 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843227 229589.0 200.779 8.00255 3 0.00193787 242.154 1 temp/bld_plt1_11_120_1.mzML1283 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00010148019 1923 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843224 107505.0 296.234 0.406509 9 0.00012207 300.29 1 temp/skin_08_720_OF.mzML1923 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010133612 1859 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843213 210428.0 284.634 43.2982 2 0.019928 460.269 1 temp/skin_04_600_UB.mzML1859 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1322 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843201 475966.0 199.743 3.69051 7 0.0010376 281.154 1 temp/skin_11_1440_UB.mzML1322 1 CCMSLIB00013655151 518 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843183 30582.5 79.1634 2.85585 6 0.000671387 235.093 1 temp/bld_plt1_05_1440_1.mzML518 1 CCMSLIB00013654763 1393 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843181 120912.0 213.984 2.01832 3 0.000549316 272.164 1 temp/skin_05_360_FH.mzML1393 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013648985 2524 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843178 173462.0 397.843 0.839507 12 0.000549316 654.332 1 temp/derm_000092431.mzML2524 1 CCMSLIB00000578056 1041 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84317 68977.4 163.505 79.2312 5 0.0129242 163.133 1 temp/derm_000092379.mzML1041 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00003135932 1990 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843158 52851.5 302.194 3.33341 6 0.000610352 183.102 1 temp/skin_03_480_OF.mzML1990 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136765 2161 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843141 145499.0 344.171 1.83151 11 0.000518799 283.264 1 temp/bld_plt1_07_600_1.mzML2161 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003138556 2349 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843111 42214.8 365.915 1.1179 4 0.000335693 300.289 1 temp/skin_02_360_UB.mzML2349 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00005738623 2048 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843078 77776.2 321.35 1.31149 6 0.000366211 279.232 1 temp/skin_01_360_FH.mzML2048 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136765 2270 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843076 54190.5 344.106 1.83151 9 0.000518799 283.264 1 temp/bld_plt2_blk_03.mzML2270 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010133612 1816 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843071 328190.0 284.062 42.4362 2 0.0195312 460.269 1 temp/skin_08_240_OF.mzML1816 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1833 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843067 331569.0 283.876 43.1656 2 0.0198669 460.269 1 temp/skin_10_0_OF.mzML1833 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1163 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843058 386981.0 181.859 1.51962 6 0.000427246 281.153 1 temp/skin_05_60_UB.mzML1163 1 CCMSLIB00003136870 2257 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843055 122680.0 343.455 0.538679 10 0.000152588 283.263 1 temp/skin_11_0_OF.mzML2257 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005720200 480 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.843054 37804.5 74.0911 2.67831 3 0.000549316 205.097 1 temp/bld_plt2_03_720_1.mzML480 1 Tryptophan LC-ESI qTof Commercial Naydja M+H 205.098 204.09 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-LIBRARY 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00005720200 CCMSLIB00013643816 1291 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.843035 256684.0 200.818 3.25633 6 0.000915527 281.154 1 temp/skin_02_60_FH.mzML1291 1 CCMSLIB00013655151 220 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842989 75843.6 33.8689 2.92075 6 0.000686646 235.093 1 temp/bld_plt2_10_30_1.mzML220 1 CCMSLIB00003135932 2005 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842988 40086.0 306.008 4.08343 6 0.000747681 183.102 1 temp/skin_11_600_FH.mzML2005 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2911 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842988 38519.9 451.751 6.7547 2 0.00141907 210.087 1 temp/derm_000092423.mzML2911 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 313 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842962 61493.6 46.8426 1.14533 3 0.000335693 293.098 1 temp/bld_plt2_blk_05.mzML313 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1675 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842959 58044.7 255.542 4.08343 6 0.000747681 183.102 1 temp/skin_04_90_UB.mzML1675 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010125664 2713 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842957 50835.2 414.045 0.230102 8 6.10352e-05 265.253 1 temp/skin_11_480_UB.mzML2713 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010149160 2140 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842952 145983.0 331.283 0.406584 6 0.000244141 600.468 1 temp/skin_07_720_FH.mzML2140 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013643816 1159 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842947 394583.0 181.526 2.71361 5 0.000762939 281.154 1 temp/skin_09_0_UB.mzML1159 1 CCMSLIB00010139352 1918 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842925 45008.3 285.777 2.13147 2 0.00088501 415.212 1 temp/bld_plt1_blk_01.mzML1918 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00003135259 2699 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842892 52921.5 431.251 6.97259 2 0.00146484 210.087 1 temp/derm_000092419.mzML2699 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003137464 2447 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842881 29819.4 387.001 2.26706 7 0.000610352 269.227 1 temp/bld_plt2_03_60_1.mzML2447 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00003137499 139 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842879 113585.0 20.9742 1.67604 5 0.000305176 182.081 1 temp/derm_000092427.mzML139 1 Spectral Match to L-Tyrosine from NIST14 ESI QQQ Isolated Data from Rob Knight Data deposited by amelnik M+H 182.081 181.074 1.0 60184 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O InChI=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)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00003137499 CCMSLIB00013643816 1200 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842878 513815.0 182.477 1.62817 6 0.000457764 281.153 1 temp/skin_03_60_OF.mzML1200 1 CCMSLIB00003135932 1642 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842869 78625.4 252.353 4.50011 6 0.000823975 183.102 1 temp/skin_05_720_UB.mzML1642 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1317 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842851 444059.0 200.023 2.82216 7 0.000793457 281.154 1 temp/skin_11_120_UB.mzML1317 1 CCMSLIB00010145118 1494 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842841 42694.4 231.738 0.832966 3 0.000244141 293.098 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML1494 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006681690 221 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842838 140039.0 32.7086 86.387 4 0.015213 176.118 1 temp/skin_09_600_OF.mzML221 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00005735992 1789 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842838 154456.0 272.834 47.5039 2 0.0155334 327.009 1 temp/skin_03_60_UB.mzML1789 1 Massbank:EQ332002 Niclosamide|5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide ESI Hybrid FT Isolated Massbank Massbank M+H 326.993 0.0 1.0 50-65-7 C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O 1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) 3.0 Positive MASSBANK 326.993 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RJMUSRYZPJIFPJ-UHFFFAOYSA-N RJMUSRYZPJIFPJ Benzenoids Benzene and substituted derivatives Anilides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005735992 CCMSLIB00003135932 1720 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842808 47348.2 265.805 4.08343 6 0.000747681 183.102 1 temp/skin_02_600_UB.mzML1720 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136025 2017 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842798 77471.8 314.797 3.51006 3 0.00106812 304.3 1 temp/skin_08_30_FH.mzML2017 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013643816 1291 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842797 687826.0 199.457 2.9307 6 0.000823975 281.154 1 temp/skin_04_480_OF.mzML1291 1 CCMSLIB00010149160 2103 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842796 104015.0 325.359 0.203292 6 0.00012207 600.468 1 temp/skin_10_1440_UB.mzML2103 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013643816 1303 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842791 447723.0 198.937 4.34178 7 0.0012207 281.154 1 temp/skin_03_60_UB.mzML1303 1 CCMSLIB00003135932 1783 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842769 53256.7 271.327 4.50011 6 0.000823975 183.102 1 temp/skin_11_480_FH.mzML1783 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000221217 457 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842736 37393.1 69.7182 1.67744 4 0.000488281 291.087 1 temp/skin_11_30_OF.mzML457 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00000223091 566 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842714 23497.7 89.3655 3.1452 4 0.000915527 291.086 1 temp/skin_01_90_UB.mzML566 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00010133612 1843 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842711 179057.0 285.512 42.3699 2 0.0195007 460.269 1 temp/skin_10_1440_OF.mzML1843 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1297 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842698 488415.0 198.985 3.36488 7 0.000946045 281.154 1 temp/skin_05_600_OF.mzML1297 1 CCMSLIB00013643816 1188 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842696 174265.0 182.747 1.9538 7 0.000549316 281.153 1 temp/skin_05_120_UB.mzML1188 1 CCMSLIB00013645344 1574 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842686 85844.7 238.461 84.0843 6 0.0152283 181.122 1 temp/skin_03_480_OF.mzML1574 1 CCMSLIB00005736064 2140 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842653 87017.9 328.351 1.19359 10 0.000335693 281.247 1 temp/skin_07_240_UB.mzML2140 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005435564 1417 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842626 126970.0 214.743 3.30087 12 0.00152588 462.268 1 temp/derm_000092452.mzML1417 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00010118559 1279 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842621 147565.0 195.385 2.85374 6 0.000488281 171.102 1 temp/skin_03_240_OF.mzML1279 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00013643816 1321 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842538 532100.0 200.131 2.60507 7 0.000732422 281.154 1 temp/skin_11_600_OF.mzML1321 1 CCMSLIB00013643816 1282 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842516 508543.0 199.681 1.73671 6 0.000488281 281.153 1 temp/skin_02_600_OF.mzML1282 1 CCMSLIB00005435595 1522 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842492 1105880.0 233.848 2.10337 11 0.000976562 464.283 1 temp/derm_000092448.mzML1522 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00000221217 502 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842482 33348.8 78.8931 2.0968 4 0.000610352 291.086 1 temp/skin_01_30_UB.mzML502 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003136765 2267 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842479 120318.0 346.962 1.07736 11 0.000305176 283.263 1 temp/skin_04_600_FH.mzML2267 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005435514 1475 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842472 76564.9 232.939 0.612658 12 0.000274658 448.306 1 temp/bld_plt1_10_1440_1.mzML1475 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00013643816 1174 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842466 195985.0 182.267 2.06234 6 0.000579834 281.153 1 temp/skin_10_1440_UB.mzML1174 1 CCMSLIB00005738623 1970 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842437 41317.0 312.203 1.2022 5 0.000335693 279.232 1 temp/bld_plt2_08_480_1.mzML1970 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2883 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842422 26878.9 460.823 0.98362 5 0.000274658 279.232 1 temp/bld_plt2_10_30_1.mzML2883 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013650515 929 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842403 114749.0 142.988 30.5136 4 0.0083313 273.027 1 temp/skin_04_120_OF.mzML929 1 CCMSLIB00003135259 2698 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842382 34449.9 427.997 7.98943 2 0.00167847 210.088 1 temp/bld_plt2_02_720_1.mzML2698 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2245 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842368 213959.0 345.093 0.646415 10 0.000183105 283.263 1 temp/skin_03_30_OF.mzML2245 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643816 1298 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842365 587746.0 199.442 3.36488 5 0.000946045 281.154 1 temp/skin_07_120_UB.mzML1298 1 CCMSLIB00000567955 1870 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842353 50015.3 290.927 2.17016 7 0.000610352 281.248 1 temp/skin_01_480_FH.mzML1870 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136870 2250 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84234 202555.0 346.047 0.430943 10 0.00012207 283.263 1 temp/skin_03_240_OF.mzML2250 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005776271 2225 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842334 340108.0 339.802 0.558551 7 0.000152588 273.185 1 temp/skin_03_600_UB.mzML2225 1 Massbank:AU281706 17-alpha-Estradiol|Alfatradiol|(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 57-91-0 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-SFFUCWETSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776271 CCMSLIB00010133612 1851 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842332 148696.0 284.951 43.1656 2 0.0198669 460.269 1 temp/skin_04_60_UB.mzML1851 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135932 714 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842327 292165.0 110.693 3.41675 6 0.00062561 183.102 1 temp/skin_03_90_OF.mzML714 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 1895 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842312 86377.3 291.557 1.62762 10 0.000457764 281.247 1 temp/skin_04_1440_UB.mzML1895 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2765 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842301 29202.6 428.213 7.9168 2 0.00166321 210.088 1 temp/skin_09_30_FH.mzML2765 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138424 2038 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842286 42451.2 315.051 29.4855 3 0.00897217 304.3 1 temp/skin_04_480_OF.mzML2038 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013643816 1278 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842277 327709.0 199.623 3.58197 6 0.00100708 281.154 1 temp/skin_02_720_OF.mzML1278 1 CCMSLIB00010145118 1195 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842256 51052.4 182.993 1.45769 3 0.000427246 293.098 1 temp/bld_plt2_trep_10_120_T3.mzML1195 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006366412 504 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842254 30095.6 78.955 13.1049 3 0.0038147 291.086 1 temp/skin_04_30_UB.mzML504 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00006684613 133 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842248 31865.8 19.9964 0.169471 5 6.10352e-05 360.15 1 temp/skin_03_60_FH.mzML133 1 LACTULOSE ESI qTof isolated MoNA MoNA:MoNA036769 M+NH4 360.15 0.0 1.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO)O[C@](CO)([C@H]2O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1""" 3.0 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684613 CCMSLIB00003138424 2123 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84224 44828.2 314.168 28.984 3 0.00881958 304.3 1 temp/diphen_calcurve_500ngmL_2_1.mzML2123 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010152594 2272 ccms_peak/raw_data/condition_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842223 61326.0 336.615 2.29571 3 0.000640869 279.158 1 temp/condition_01.mzML2272 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010133612 1872 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842218 178286.0 285.219 42.8341 2 0.0197144 460.269 1 temp/skin_03_720_OF.mzML1872 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000567923 2579 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842196 62066.3 399.075 2.17016 10 0.000610352 281.248 1 temp/skin_04_30_FH.mzML2579 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010145118 90 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842194 103594.0 13.3786 1.24945 4 0.000366211 293.098 1 temp/bld_plt1_trep_09_120_T1.mzML90 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010141354 2461 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842158 77473.2 383.972 1.27498 3 0.000396729 311.165 1 temp/skin_08_60_OF.mzML2461 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141354 CCMSLIB00005738623 1964 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842149 80276.7 312.038 0.437164 6 0.00012207 279.232 1 temp/bld_plt1_08_240_1.mzML1964 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135796 1010 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842138 35225.1 152.62 0.675586 4 0.000183105 271.032 1 temp/derm_000092372.mzML1010 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013643816 1292 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.842135 664290.0 199.245 2.9307 7 0.000823975 281.154 1 temp/skin_04_240_UB.mzML1292 1 CCMSLIB00003139945 1618 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842077 84238.3 253.981 2.12567 12 0.000793457 373.274 1 temp/bld_plt1_04_60_1.mzML1618 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00005731255 2154 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842066 33448.7 327.883 2.17016 9 0.000610352 281.248 1 temp/skin_11_720_UB.mzML2154 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00000567955 2277 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842046 88797.8 354.485 2.60419 6 0.000732422 281.248 1 temp/skin_07_1440_FH.mzML2277 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010114338 2614 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842041 25766.8 413.641 0.690305 7 0.000183105 265.253 1 temp/bld_plt2_03_60_1.mzML2614 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135932 1870 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842037 37377.6 288.409 4.0001 6 0.000732422 183.102 1 temp/skin_02_720_FH.mzML1870 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435780 220 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.842026 64639.3 34.3546 3.00256 6 0.000946045 315.08 1 temp/bld_plt1_02_0_1.mzML220 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013643816 1169 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.84199 428752.0 181.751 1.30253 6 0.000366211 281.153 1 temp/skin_09_240_OF.mzML1169 1 CCMSLIB00003135259 2801 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841949 32246.0 433.598 5.95575 2 0.00125122 210.087 1 temp/skin_03_0_FH.mzML2801 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841931 147839.0 21.4034 1.17787 2 0.000305176 259.092 1 temp/skin_01_60_FH.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005738623 1969 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841858 55507.9 311.405 0.327873 7 9.15527e-05 279.232 1 temp/bld_plt1_01_360_1.mzML1969 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 1.0 463-40-1 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- 3.0 Positive MASSBANK 279.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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 CCMSLIB00010133612 1849 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841855 406724.0 283.462 42.6352 2 0.0196228 460.269 1 temp/skin_03_60_FH.mzML1849 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003136870 2141 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841817 93058.7 342.719 1.72377 10 0.000488281 283.263 1 temp/bld_plt2_03_30_1.mzML2141 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003138424 2056 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841814 75024.3 316.955 29.8867 3 0.00909424 304.3 1 temp/skin_04_30_FH.mzML2056 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00000567955 1910 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841814 150065.0 295.977 1.19359 8 0.000335693 281.247 1 temp/skin_10_1440_UB.mzML1910 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643816 1281 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.841787 350517.0 199.061 3.25633 6 0.000915527 281.154 1 temp/skin_10_1440_OF.mzML1281 1 CCMSLIB00010114338 2200 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841784 48429.2 344.267 1.84081 8 0.000488281 265.253 1 temp/skin_08_240_OF.mzML2200 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013655151 233 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.841781 50455.4 35.5964 2.53132 6 0.000595093 235.093 1 temp/bld_plt2_09_480_1.mzML233 1 CCMSLIB00006678666 473 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841781 49639.6 73.1121 1.78555 4 0.000366211 205.097 1 temp/bld_plt1_04_600_1.mzML473 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00010133612 1837 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841779 354644.0 284.066 42.3036 2 0.0194702 460.269 1 temp/skin_02_480_OF.mzML1837 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1172 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.841775 226767.0 182.044 2.49652 5 0.000701904 281.154 1 temp/skin_07_60_UB.mzML1172 1 CCMSLIB00006681219 299 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841766 27107.3 45.7454 0.435669 5 7.62939e-05 175.119 1 temp/skin_04_30_FH.mzML299 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003136870 2232 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841764 58981.9 343.864 1.18509 9 0.000335693 283.263 1 temp/skin_05_720_UB.mzML2232 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003137325 1758 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841758 18044.9 276.583 23.7954 5 0.00488281 205.195 1 temp/bld_plt1_09_1440_1.mzML1758 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.2 222.198 1.0 515695 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 3.0 Positive GNPS-NIST14-MATCHES 205.2 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:CCMSLIB00003137325 CCMSLIB00013642312 1884 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.841756 21116.1 290.489 15.5219 6 0.00430298 277.216 1 temp/skin_01_90_FH.mzML1884 1 CCMSLIB00010108593 259 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841755 135724.0 39.217 3.21555 3 0.000534058 166.087 1 temp/bld_plt2_11_240_1.mzML259 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00006679595 390 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841734 79688.4 59.8924 0.252808 2 4.57764e-05 181.072 1 temp/bld_plt1_08_600_1.mzML390 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00013643816 1306 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.841728 544303.0 199.534 3.36488 7 0.000946045 281.154 1 temp/skin_03_480_UB.mzML1306 1 CCMSLIB00000223091 575 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841723 62216.5 89.4245 2.20164 4 0.000640869 291.086 1 temp/skin_02_600_UB.mzML575 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003136956 1860 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841715 87691.4 289.841 4.27571 3 0.00250244 585.271 1 temp/bld_plt2_03_240_1.mzML1860 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013643816 1303 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.841712 401927.0 200.84 3.47342 7 0.000976562 281.154 1 temp/skin_11_60_FH.mzML1303 1 CCMSLIB00010133612 1839 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841706 369011.0 284.447 43.1656 2 0.0198669 460.269 1 temp/skin_08_480_UB.mzML1839 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000567955 2315 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84165 51205.1 354.436 2.38718 6 0.000671387 281.248 1 temp/skin_11_60_UB.mzML2315 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2799 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841621 46243.0 439.66 6.82733 2 0.00143433 210.087 1 temp/derm_000092442.mzML2799 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003137464 2441 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841602 27957.2 386.727 2.49377 7 0.000671387 269.227 1 temp/bld_plt2_07_90_1.mzML2441 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00013643816 1300 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.84158 356144.0 200.009 3.36488 6 0.000946045 281.154 1 temp/skin_05_720_OF.mzML1300 1 CCMSLIB00010141354 2130 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841576 52471.7 328.426 0.882679 3 0.000274658 311.164 1 temp/skin_10_720_UB.mzML2130 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141354 CCMSLIB00005738623 2116 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841572 115177.0 323.429 0.437164 6 0.00012207 279.232 1 temp/skin_11_600_FH.mzML2116 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013650515 919 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.84157 138835.0 141.609 29.6194 5 0.00808716 273.027 1 temp/skin_04_600_OF.mzML919 1 CCMSLIB00013643816 1185 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.841566 250535.0 182.188 3.69051 6 0.0010376 281.154 1 temp/skin_04_0_UB.mzML1185 1 CCMSLIB00013643816 1282 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.841556 415903.0 198.953 3.03924 7 0.000854492 281.154 1 temp/skin_10_720_OF.mzML1282 1 CCMSLIB00005435812 732 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841554 30713.9 112.43 4.92756 2 0.000961304 195.088 1 temp/bld_plt1_trep_10_120_T2.mzML732 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00013643816 1281 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.841536 428746.0 198.926 3.69051 6 0.0010376 281.154 1 temp/skin_01_120_FH.mzML1281 1 CCMSLIB00010133612 1826 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841481 432680.0 284.04 42.5688 2 0.0195923 460.269 1 temp/skin_04_30_UB.mzML1826 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000567955 2852 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841458 65906.2 452.697 2.82121 8 0.000793457 281.248 1 temp/bld_plt2_05_0_1.mzML2852 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133612 1836 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841456 457542.0 283.314 43.3645 2 0.0199585 460.269 1 temp/skin_10_360_OF.mzML1836 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013654764 1286 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.841434 187914.0 200.018 6.99436 3 0.00169373 242.154 1 temp/bld_plt2_04_720_1.mzML1286 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00010145118 1598 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841434 38433.2 255.582 0.937087 3 0.000274658 293.098 1 temp/bld_plt1_02_600_1.mzML1598 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136615 1586 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841427 144761.0 253.281 1.37442 13 0.000488281 355.263 1 temp/bld_plt1_10_0_1.mzML1586 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 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00003135294 1191 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841427 134815.0 179.739 3.38884 6 0.000579834 171.102 1 temp/derm_000092452.mzML1191 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005738623 2082 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841415 60338.4 323.381 0.327873 7 9.15527e-05 279.232 1 temp/skin_02_360_OF.mzML2082 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003140041 132 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841403 36875.4 19.3597 4.50566 6 0.00146484 325.113 1 temp/skin_03_600_OF.mzML132 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00010133612 1872 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841394 132652.0 283.536 43.3645 2 0.0199585 460.269 1 temp/skin_11_1440_UB.mzML1872 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006366909 686 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841353 53741.4 110.945 12.4758 5 0.00363159 291.086 1 temp/skin_01_60_UB.mzML686 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00013643816 1285 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.841338 336772.0 199.993 2.60507 7 0.000732422 281.154 1 temp/skin_10_720_FH.mzML1285 1 CCMSLIB00013643816 1181 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.841324 295100.0 182.489 1.19399 6 0.000335693 281.153 1 temp/skin_01_90_FH.mzML1181 1 CCMSLIB00005726321 1376 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841317 301518.0 211.527 1.55264 3 0.000259399 167.07 1 temp/skin_04_90_FH.mzML1376 1 Massbank:UF423301 Ethylparaben|4-Hydroxybenzoate-ethyl ESI Hybrid FT Isolated Massbank Massbank M+H 167.07 0.0 1.0 121-58-4 CCOC(=O)C1=CC=C(O)C=C1 1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 Positive MASSBANK 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726321 CCMSLIB00003135259 2803 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841315 48477.0 438.08 6.17365 2 0.001297 210.087 1 temp/derm_000092422.mzML2803 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010149160 2173 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841309 131655.0 330.849 1.52469 7 0.000915527 600.469 1 temp/skin_03_360_OF.mzML2173 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135932 1768 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841303 41961.8 270.367 3.00007 6 0.000549316 183.102 1 temp/skin_03_120_OF.mzML1768 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 855 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841298 72222.7 133.716 3.00007 6 0.000549316 183.102 1 temp/skin_02_90_UB.mzML855 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00004694538 447 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841295 47968.7 69.3803 63.9822 4 0.0131226 205.084 1 temp/skin_05_0_UB.mzML447 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003135259 2771 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841274 28051.4 430.133 7.04522 2 0.0014801 210.087 1 temp/skin_11_360_UB.mzML2771 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1154 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.841267 221604.0 181.733 2.27943 5 0.000640869 281.153 1 temp/skin_07_120_FH.mzML1154 1 CCMSLIB00010148019 1931 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841251 68754.1 292.991 1.52441 7 0.000457764 300.29 1 temp/skin_01_600_OF.mzML1931 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013643816 1314 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.841243 378344.0 199.823 2.49652 7 0.000701904 281.154 1 temp/skin_11_120_OF.mzML1314 1 CCMSLIB00003136779 1646 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84122 78581.8 252.982 2.12567 12 0.000793457 373.274 1 temp/derm_000092424.mzML1646 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-2H2O 373.273 408.288 1.0 81254 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 3.0 Positive GNPS-NIST14-MATCHES 373.273 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:CCMSLIB00003136779 CCMSLIB00000479581 398 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841178 26886.2 60.8246 0.435669 5 7.62939e-05 175.119 1 temp/skin_05_720_UB.mzML398 1 Arginine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 174.2 174.112 1.0 74-79-3 28782 """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""" ODKSFYDXXFIFQN-BYPYZUCNSA-N 1.0 Positive GNPS-EMBL-MCF 174.2 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479581 CCMSLIB00003135932 1759 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841165 57489.4 269.428 4.83345 6 0.00088501 183.102 1 temp/skin_05_360_OF.mzML1759 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00004694538 443 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841108 38625.9 68.1732 63.759 4 0.0130768 205.084 1 temp/skin_05_360_OF.mzML443 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00010133612 1854 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841092 220873.0 284.654 42.7678 2 0.0196838 460.269 1 temp/skin_04_720_FH.mzML1854 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000479747 108 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841086 67135.5 16.1072 47.4297 4 0.00863647 182.081 1 temp/derm_000092378.mzML108 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1.0 140-43-2 6057 """InChI=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)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1.0 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00000567955 1913 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841085 141965.0 290.56 2.17016 9 0.000610352 281.248 1 temp/skin_11_360_OF.mzML1913 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133612 1845 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841081 209266.0 283.971 42.9004 2 0.0197449 460.269 1 temp/skin_03_240_FH.mzML1845 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1268 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.841029 398313.0 199.108 3.03924 6 0.000854492 281.154 1 temp/skin_01_90_UB.mzML1268 1 CCMSLIB00003135932 1775 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841015 38723.1 273.027 3.25008 6 0.000595093 183.102 1 temp/skin_05_120_UB.mzML1775 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010133612 1916 ccms_peak/raw_data/derm_blk_01_20200812121519.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.841011 220607.0 282.347 43.2319 2 0.0198975 460.269 1 temp/derm_blk_01_20200812121519.mzML1916 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013655151 232 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.841003 67929.4 35.6899 2.2717 6 0.000534058 235.093 1 temp/bld_plt2_02_120_1.mzML232 1 CCMSLIB00006366412 367 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840996 21328.3 56.5944 13.3146 3 0.00387573 291.086 1 temp/skin_10_600_OF.mzML367 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00010133612 1842 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840978 235291.0 284.372 42.5025 2 0.0195618 460.269 1 temp/derm_000092449.mzML1842 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010111615 222 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840947 42297.1 33.4759 0.81424 5 0.000167847 206.139 1 temp/derm_000092422.mzML222 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00000567955 1866 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840935 57645.6 291.949 1.73613 8 0.000488281 281.247 1 temp/skin_08_240_OF.mzML1866 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000221217 460 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840934 29406.9 71.6298 1.88712 3 0.000549316 291.086 1 temp/skin_08_240_FH.mzML460 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013654763 1376 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.840914 138339.0 213.859 0.560645 3 0.000152588 272.165 1 temp/bld_plt1_07_240_1.mzML1376 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00000567923 2473 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840911 53115.3 392.877 3.36375 9 0.000946045 281.248 1 temp/bld_plt2_04_0_1.mzML2473 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003134732 2328 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84091 46046.2 364.955 2.54068 4 0.000762939 300.29 1 temp/skin_07_90_OF.mzML2328 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 1.0 544310 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) 3.0 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 CCMSLIB00005758428 497 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840906 28769.1 77.0773 2.0968 4 0.000610352 291.086 1 temp/skin_04_240_FH.mzML497 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00013643816 1277 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.840905 415803.0 198.705 3.14779 6 0.00088501 281.154 1 temp/skin_08_1440_FH.mzML1277 1 CCMSLIB00005736064 2139 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840901 44636.0 327.778 1.84464 9 0.000518799 281.248 1 temp/skin_11_600_UB.mzML2139 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013655151 327 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.840888 52570.5 50.6103 2.72604 6 0.000640869 235.093 1 temp/bld_plt1_04_60_1.mzML327 1 CCMSLIB00013643816 1295 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.840875 268461.0 199.658 3.58197 7 0.00100708 281.154 1 temp/skin_10_120_FH.mzML1295 1 CCMSLIB00006366412 789 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840869 35141.3 123.332 13.1049 3 0.0038147 291.086 1 temp/skin_10_90_FH.mzML789 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00010133612 1855 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840864 228850.0 285.151 43.3645 2 0.0199585 460.269 1 temp/skin_08_600_UB.mzML1855 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005731255 2211 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840856 148655.0 350.834 3.25524 6 0.000915527 281.248 1 temp/bld_plt2_04_360_1.mzML2211 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005885039 247 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840845 50820.6 36.5481 0.0 6 0.0 175.119 1 temp/skin_03_360_OF.mzML247 1 Arginine - 40.00 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 175.119 0.0 1.0 74-79-3 N[C@@H](CCCNC(N)=N)C(O)=O 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 1.0 Positive GNPS-LIBRARY 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005885039 CCMSLIB00005738623 2344 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840843 85670.5 372.031 0.655747 6 0.000183105 279.232 1 temp/bld_plt1_03_90_1.mzML2344 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 1822 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84084 66212.7 287.188 1.04121 2 0.000305176 293.098 1 temp/bld_plt1_11_90_1.mzML1822 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003139605 185 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840804 38920.6 28.6618 0.0 7 0.0 181.072 1 temp/bld_plt2_08_1440_1.mzML185 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00013655151 308 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.840787 53298.9 47.9568 2.20679 6 0.000518799 235.093 1 temp/bld_plt1_11_90_1.mzML308 1 CCMSLIB00005435779 1730 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840779 47718.6 273.204 3.54012 4 0.0010376 293.098 1 temp/bld_plt1_05_1440_1.mzML1730 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010133612 1896 ccms_peak/raw_data/skin_blank_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840762 117184.0 281.757 43.2982 2 0.019928 460.269 1 temp/skin_blank_02.mzML1896 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003136870 2239 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840745 86082.2 344.319 0.969623 10 0.000274658 283.263 1 temp/skin_07_0_UB.mzML2239 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643816 1274 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.840741 204991.0 200.177 3.69051 6 0.0010376 281.154 1 temp/skin_01_600_FH.mzML1274 1 CCMSLIB00006679654 119 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840716 493277.0 17.5558 2.72962 4 0.000442505 162.112 1 temp/skin_01_240_OF.mzML119 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00005746713 1120 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840709 199068.0 170.526 1.26043 5 0.000457764 363.18 1 temp/skin_05_90_UB.mzML1120 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010133612 1904 ccms_peak/raw_data/skin_blank_04_20200808033839.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840706 106548.0 282.064 43.2319 2 0.0198975 460.269 1 temp/skin_blank_04_20200808033839.mzML1904 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003136870 2222 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840703 51407.4 346.487 0.323208 9 9.15527e-05 283.263 1 temp/skin_02_30_OF.mzML2222 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2803 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840695 27449.0 439.408 5.51997 2 0.00115967 210.087 1 temp/skin_08_480_OF.mzML2803 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1668 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840684 46431.4 256.181 3.41675 6 0.00062561 183.102 1 temp/skin_07_240_UB.mzML1668 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 3038 ccms_peak/raw_data/skin_blank_15.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840676 36690.9 454.774 6.97259 2 0.00146484 210.087 1 temp/skin_blank_15.mzML3038 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003139005 192 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840667 25115.9 29.5172 0.252808 5 4.57764e-05 181.072 1 temp/bld_plt1_07_240_1.mzML192 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00003136765 2167 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840666 104797.0 343.779 1.61604 11 0.000457764 283.263 1 temp/bld_plt1_trep_09_120_T3.mzML2167 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003136765 2223 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840649 84299.7 344.31 1.18509 10 0.000335693 283.263 1 temp/skin_07_60_UB.mzML2223 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00000567955 2266 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840646 117274.0 349.553 1.84464 9 0.000518799 281.248 1 temp/skin_02_360_FH.mzML2266 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2804 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840643 49606.7 433.658 6.68207 2 0.00140381 210.087 1 temp/derm_000092375.mzML2804 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2105 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84064 114099.0 323.757 0.98362 8 0.000274658 279.232 1 temp/skin_04_360_FH.mzML2105 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010114338 2258 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840639 120831.0 344.743 0.920407 8 0.000244141 265.253 1 temp/skin_05_0_FH.mzML2258 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005738623 2064 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840615 61211.6 322.891 0.327873 8 9.15527e-05 279.232 1 temp/skin_01_30_OF.mzML2064 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135294 1268 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840611 170066.0 194.243 3.29966 6 0.000564575 171.102 1 temp/skin_04_360_OF.mzML1268 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00000207571 1518 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840592 31300.7 238.174 2.06481 2 0.000396729 192.138 1 temp/bld_plt2_02_720_1.mzML1518 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00010145118 1806 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840592 39022.2 271.799 0.416483 2 0.00012207 293.098 1 temp/bld_plt1_blk_02.mzML1806 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1295 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.840583 488694.0 199.508 2.82216 6 0.000793457 281.154 1 temp/skin_03_240_FH.mzML1295 1 CCMSLIB00003135259 2754 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840579 34767.5 430.327 5.73786 2 0.00120544 210.087 1 temp/skin_04_0_OF.mzML2754 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000207571 1530 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840568 21120.5 238.54 2.5413 2 0.000488281 192.138 1 temp/bld_plt2_05_0_1.mzML1530 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00010133612 1815 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840565 234719.0 282.095 43.2982 2 0.019928 460.269 1 temp/derm_000092373.mzML1815 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1314 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.840531 286383.0 199.486 4.45032 5 0.00125122 281.154 1 temp/skin_09_30_FH.mzML1314 1 CCMSLIB00013643816 1269 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.840494 343394.0 199.068 2.60507 6 0.000732422 281.154 1 temp/skin_08_240_OF.mzML1269 1 CCMSLIB00010152594 2182 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840469 244429.0 339.236 0.655918 2 0.000183105 279.159 1 temp/skin_07_600_OF.mzML2182 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010114338 2686 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840402 36052.2 414.707 1.03546 8 0.000274658 265.253 1 temp/skin_04_480_FH.mzML2686 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005464206 383 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840398 99141.7 59.3599 0.421346 3 7.62939e-05 181.072 1 temp/bld_plt1_02_600_1.mzML383 1 THEOPHYLLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 181.072 180.065 1.0 58-55-9 CN1C2=C(NC=N2)C(=O)N(C)C1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 1.0 Positive GNPS-MSMLS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464206 CCMSLIB00003135259 2855 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840393 53224.9 457.053 7.98943 3 0.00167847 210.088 1 temp/bld_plt2_09_480_1.mzML2855 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1190 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.840393 620152.0 181.914 2.38798 6 0.000671387 281.154 1 temp/skin_04_480_FH.mzML1190 1 CCMSLIB00013643816 1277 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.840389 268814.0 198.894 4.55887 6 0.00128174 281.154 1 temp/skin_07_30_FH.mzML1277 1 CCMSLIB00010143128 2592 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.84038 314282.0 397.536 1.18922 5 0.000335693 282.279 1 temp/skin_11_480_FH.mzML2592 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00010145118 1367 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840368 42573.3 211.925 0.937087 3 0.000274658 293.098 1 temp/bld_plt2_03_1440_1.mzML1367 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2766 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840357 72816.4 431.678 6.89996 2 0.00144958 210.087 1 temp/derm_000092416.mzML2766 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135796 986 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840345 36187.9 153.999 0.112598 3 3.05176e-05 271.032 1 temp/bld_plt1_02_600_1.mzML986 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013643816 1301 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.840298 589700.0 199.415 2.60507 6 0.000732422 281.154 1 temp/skin_03_240_UB.mzML1301 1 CCMSLIB00010108593 190 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840291 61215.1 28.5865 2.38869 4 0.000396729 166.086 1 temp/derm_000092454.mzML190 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010148018 1898 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840273 70475.6 294.398 0.71139 6 0.000213623 300.29 1 temp/skin_10_1440_FH.mzML1898 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148018 CCMSLIB00005463880 1844 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840267 112627.0 288.389 0.597917 11 0.000213623 357.279 1 temp/bld_plt2_trep_09_120_T1.mzML1844 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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) 1.0 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00013643816 1275 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.840258 289011.0 199.541 3.36488 6 0.000946045 281.154 1 temp/skin_07_30_OF.mzML1275 1 CCMSLIB00003136025 2022 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840235 69046.9 315.527 2.90834 3 0.00088501 304.3 1 temp/skin_04_60_OF.mzML2022 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013643816 1283 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.840225 352040.0 199.914 1.73671 6 0.000488281 281.153 1 temp/skin_08_240_UB.mzML1283 1 CCMSLIB00010133612 1865 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840215 87477.7 283.438 42.5688 2 0.0195923 460.269 1 temp/skin_11_480_OF.mzML1865 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006678666 283 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840211 57496.7 43.1796 0.967173 3 0.000198364 205.097 1 temp/skin_09_480_FH.mzML283 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00010151338 2497 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840195 261750.0 382.042 1.37939 6 0.000549316 398.233 1 temp/skin_11_480_OF.mzML2497 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00013643816 1267 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.840193 449210.0 198.835 2.82216 7 0.000793457 281.154 1 temp/skin_01_240_UB.mzML1267 1 CCMSLIB00010145118 1377 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840158 55892.7 214.19 1.04121 3 0.000305176 293.098 1 temp/bld_plt2_01_480_1.mzML1377 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1174 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.84015 311170.0 182.021 1.84526 6 0.000518799 281.153 1 temp/skin_10_90_FH.mzML1174 1 CCMSLIB00003136870 2234 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840134 109929.0 343.818 0.861887 10 0.000244141 283.263 1 temp/skin_09_120_UB.mzML2234 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010151338 2501 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840112 305986.0 382.151 0.536428 6 0.000213623 398.233 1 temp/skin_11_0_OF.mzML2501 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00005883846 141 ccms_peak/raw_data/derm_000092381.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840102 84349.8 21.5333 1.59224 7 0.000289917 182.081 1 temp/derm_000092381.mzML141 1 L-TYROSINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883846 CCMSLIB00010133612 1823 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840101 165207.0 285.075 42.4362 2 0.0195312 460.269 1 temp/skin_01_720_FH.mzML1823 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010145118 1664 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840099 44231.4 263.847 0.104121 3 3.05176e-05 293.098 1 temp/bld_plt2_10_30_1.mzML1664 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010130583 2321 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.840092 53110.5 363.469 0.0 6 0.0 300.29 1 temp/skin_07_60_OF.mzML2321 1 Palmitoylethanolamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 1.0 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)""" HXYVTAGFYLMHSO-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010130583 CCMSLIB00013643816 1175 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.84009 494356.0 181.923 1.62817 7 0.000457764 281.153 1 temp/skin_04_480_OF.mzML1175 1 CCMSLIB00013643816 1293 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.840038 321120.0 199.605 3.25633 6 0.000915527 281.154 1 temp/skin_08_600_FH.mzML1293 1 CCMSLIB00013651275 1576 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839987 67992.7 240.45 1.26369 6 0.000228882 181.122 1 temp/skin_03_30_FH.mzML1576 1 CCMSLIB00005738623 2971 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839983 25600.3 470.634 1.31149 4 0.000366211 279.232 1 temp/bld_plt2_11_360_1.mzML2971 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679518 494 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839967 37953.8 75.8355 2.82712 4 0.000579834 205.098 1 temp/bld_plt2_01_240_1.mzML494 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00010133612 1846 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839937 287044.0 284.863 42.5688 2 0.0195923 460.269 1 temp/skin_08_720_FH.mzML1846 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005435812 725 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839935 24905.4 110.045 4.92756 2 0.000961304 195.088 1 temp/bld_plt2_09_90_1.mzML725 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00013643816 1195 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839926 755824.0 181.731 2.17089 6 0.000610352 281.153 1 temp/skin_03_720_OF.mzML1195 1 CCMSLIB00013643816 1307 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839919 279665.0 199.984 3.69051 6 0.0010376 281.154 1 temp/skin_04_600_FH.mzML1307 1 CCMSLIB00000567955 2283 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839906 45834.4 353.544 2.82121 6 0.000793457 281.248 1 temp/skin_09_120_FH.mzML2283 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643816 1271 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839902 309839.0 199.805 2.82216 6 0.000793457 281.154 1 temp/skin_01_0_UB.mzML1271 1 CCMSLIB00005463897 1860 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839881 92738.6 291.84 0.341667 12 0.00012207 357.279 1 temp/bld_plt2_03_60_1.mzML1860 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00005738623 2653 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839867 69651.5 422.537 1.42078 6 0.000396729 279.232 1 temp/bld_plt2_08_0_1.mzML2653 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134732 2336 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839861 67308.9 363.719 2.03255 4 0.000610352 300.29 1 temp/skin_07_240_OF.mzML2336 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 1.0 544310 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) 3.0 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 CCMSLIB00005720200 481 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839859 46763.9 73.797 2.52952 3 0.000518799 205.097 1 temp/bld_plt2_trep_09_120_T1.mzML481 1 Tryptophan LC-ESI qTof Commercial Naydja M+H 205.098 204.09 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-LIBRARY 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00005720200 CCMSLIB00003136870 2250 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839849 187268.0 345.488 1.5083 10 0.000427246 283.263 1 temp/skin_05_360_OF.mzML2250 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010114338 2230 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839836 31533.4 345.264 0.805356 7 0.000213623 265.253 1 temp/skin_04_120_FH.mzML2230 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010152594 2258 ccms_peak/raw_data/skin_blank_31.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839834 57685.4 339.378 0.765238 2 0.000213623 279.159 1 temp/skin_blank_31.mzML2258 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013643816 1292 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839827 497954.0 199.908 1.41108 5 0.000396729 281.153 1 temp/skin_01_240_OF.mzML1292 1 CCMSLIB00000567923 2485 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839818 77372.1 393.809 3.14673 10 0.00088501 281.248 1 temp/bld_plt2_07_90_1.mzML2485 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010133612 1883 ccms_peak/raw_data/skin_blank_25.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839797 567951.0 282.104 42.7678 2 0.0196838 460.269 1 temp/skin_blank_25.mzML1883 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003142438 402 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839787 100382.0 61.563 0.505615 3 9.15527e-05 181.072 1 temp/bld_plt1_10_600_1.mzML402 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00013643816 1310 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839754 384369.0 199.406 3.36488 6 0.000946045 281.154 1 temp/skin_03_0_UB.mzML1310 1 CCMSLIB00010152594 2201 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839749 55783.6 338.836 0.218639 2 6.10352e-05 279.159 1 temp/derm_000092454.mzML2201 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005731255 1881 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839736 59298.3 292.428 1.62762 8 0.000457764 281.247 1 temp/skin_10_720_FH.mzML1881 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013643816 1310 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83973 533837.0 199.656 1.51962 7 0.000427246 281.153 1 temp/skin_03_600_UB.mzML1310 1 CCMSLIB00003136870 2271 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839725 105839.0 345.239 0.646415 10 0.000183105 283.263 1 temp/skin_03_480_OF.mzML2271 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010152594 2268 ccms_peak/raw_data/skin_blank_27.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839724 40912.7 338.957 0.218639 2 6.10352e-05 279.159 1 temp/skin_blank_27.mzML2268 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003139384 133 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839724 68845.0 19.6572 0.924322 6 0.000183105 198.097 1 temp/skin_02_600_OF.mzML133 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00003136765 2620 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839719 87660.6 415.332 1.61604 10 0.000457764 283.263 1 temp/bld_plt2_07_90_1.mzML2620 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013655185 969 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839719 44571.9 147.386 2.78415 7 0.000762939 274.031 1 temp/bld_plt2_05_360_1.mzML969 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135932 1627 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839708 47431.2 256.176 3.50009 6 0.000640869 183.102 1 temp/skin_08_90_FH.mzML1627 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010149160 2158 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839705 75948.1 331.54 1.52469 6 0.000915527 600.467 1 temp/skin_05_1440_UB.mzML2158 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013643816 1170 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839685 251874.0 182.286 1.9538 6 0.000549316 281.153 1 temp/skin_02_90_UB.mzML1170 1 CCMSLIB00005731255 2141 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839684 55382.0 328.455 1.73613 9 0.000488281 281.247 1 temp/skin_03_30_UB.mzML2141 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013643816 1281 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83966 453555.0 198.644 3.36488 6 0.000946045 281.154 1 temp/skin_08_0_UB.mzML1281 1 CCMSLIB00005435596 1484 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839656 48395.7 234.779 0.233723 2 0.00012207 522.286 1 temp/derm_000092419.mzML1484 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+Na 522.286 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 522.286 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:CCMSLIB00005435596 CCMSLIB00010152594 2267 ccms_peak/raw_data/skin_blank_21.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839634 61044.3 339.013 0.218639 2 6.10352e-05 279.159 1 temp/skin_blank_21.mzML2267 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000567955 1908 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839623 70883.9 292.155 1.3021 7 0.000366211 281.247 1 temp/skin_03_120_OF.mzML1908 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005736064 2492 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839554 55999.9 393.499 2.92972 9 0.000823975 281.248 1 temp/bld_plt2_07_720_1.mzML2492 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00010102901 107 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839541 639783.0 15.7871 0.770315 4 0.000152588 198.085 1 temp/skin_11_30_OF.mzML107 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00000567955 2304 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839534 52448.5 353.642 1.95315 7 0.000549316 281.248 1 temp/skin_09_30_FH.mzML2304 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136439 132 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839514 39809.4 19.3609 0.0938676 5 3.05176e-05 325.113 1 temp/skin_10_480_OF.mzML132 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI qTof Isolated Data from PC Dorrestein Data deposited by daniel M+H-H2O 325.113 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 325.113 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:CCMSLIB00003136439 CCMSLIB00013654623 1011 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839511 41877.0 159.621 3.67404 7 0.00109863 299.027 1 temp/bld_plt1_02_480_1.mzML1011 1 CCMSLIB00010145118 434 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839486 65632.4 65.0245 1.14533 3 0.000335693 293.098 1 temp/bld_plt1_blk_02.mzML434 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005746713 1094 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839481 131763.0 171.248 1.34446 5 0.000488281 363.18 1 temp/skin_08_0_FH.mzML1094 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010129864 2059 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839453 42192.5 314.685 1.99838 4 0.000823975 412.322 1 temp/skin_09_30_FH.mzML2059 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003135796 1007 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839437 32602.8 154.649 0.450391 3 0.00012207 271.032 1 temp/bld_plt2_04_720_1.mzML1007 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010133612 1858 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83943 478757.0 284.887 42.6352 2 0.0196228 460.269 1 temp/skin_09_0_FH.mzML1858 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010145118 1663 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839385 63403.9 260.655 0.520604 4 0.000152588 293.098 1 temp/bld_plt2_09_30_1.mzML1663 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1265 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839383 318378.0 199.371 3.58197 6 0.00100708 281.154 1 temp/skin_02_30_OF.mzML1265 1 CCMSLIB00000567955 1911 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839368 164668.0 291.535 1.3021 9 0.000366211 281.247 1 temp/skin_03_600_OF.mzML1911 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643816 1280 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839354 520506.0 199.507 1.08544 5 0.000305176 281.153 1 temp/skin_02_1440_FH.mzML1280 1 CCMSLIB00003139085 130 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839353 56627.0 18.9358 2.96576 6 0.00106812 360.15 1 temp/skin_05_240_UB.mzML130 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00005884957 1748 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839348 71960.1 272.073 85.009 5 0.015564 183.102 1 temp/skin_04_30_OF.mzML1748 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010143128 2593 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839333 224724.0 395.532 1.18922 5 0.000335693 282.279 1 temp/skin_11_240_FH.mzML2593 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00003135259 2716 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839329 31933.2 423.397 5.81049 2 0.0012207 210.087 1 temp/skin_04_480_OF.mzML2716 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 2450 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839325 106705.0 392.356 2.49569 10 0.000701904 281.248 1 temp/bld_plt1_11_600_1.mzML2450 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651275 1553 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839318 52940.5 239.917 2.61163 6 0.000473022 181.122 1 temp/skin_10_480_FH.mzML1553 1 CCMSLIB00005435595 1541 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8393 381287.0 233.375 1.64326 11 0.000762939 464.283 1 temp/derm_000092455.mzML1541 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00010152594 2309 ccms_peak/raw_data/diphen_calcurve_500ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839296 56490.1 340.759 0.655918 2 0.000183105 279.159 1 temp/diphen_calcurve_500ngmL_2.mzML2309 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005738623 2085 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839293 169786.0 321.214 0.218582 9 6.10352e-05 279.232 1 temp/skin_04_60_UB.mzML2085 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005883630 145 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839277 55984.2 21.9413 1.80539 5 0.000305176 169.036 1 temp/bld_plt2_04_0_1.mzML145 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010133612 1838 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839275 342523.0 284.39 42.8341 2 0.0197144 460.269 1 temp/skin_09_240_OF.mzML1838 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010152594 2278 ccms_peak/raw_data/skin_blank_14.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839273 46995.8 337.772 0.874557 2 0.000244141 279.159 1 temp/skin_blank_14.mzML2278 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013643816 1300 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839262 281541.0 199.196 4.01614 5 0.00112915 281.154 1 temp/skin_08_360_FH.mzML1300 1 CCMSLIB00006119602 387 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839254 88070.1 60.17 0.337077 3 6.10352e-05 181.072 1 temp/bld_plt1_02_480_1.mzML387 1 Theophylline - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1c2c(c(=O)n(c1=O)C)nc[nH]2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006119602 CCMSLIB00013643816 1318 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839252 433688.0 199.878 3.47342 7 0.000976562 281.154 1 temp/skin_03_120_FH.mzML1318 1 CCMSLIB00000567955 1891 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839244 84646.5 291.568 2.27867 8 0.000640869 281.248 1 temp/skin_07_360_OF.mzML1891 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003134732 2322 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839233 73324.7 364.128 3.45533 5 0.0010376 300.29 1 temp/skin_07_90_FH.mzML2322 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 1.0 544310 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) 3.0 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 CCMSLIB00003136956 1831 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839229 127637.0 289.16 4.17143 2 0.00244141 585.271 1 temp/bld_plt2_08_480_1.mzML1831 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013645624 2573 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839224 107426.0 397.758 0.466393 9 0.000305176 654.331 1 temp/derm_000092375.mzML2573 1 CCMSLIB00003135259 3001 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839222 44902.6 466.675 6.39154 2 0.00134277 210.087 1 temp/derm_000092378.mzML3001 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567923 2131 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839221 66077.5 328.393 1.51911 9 0.000427246 281.247 1 temp/skin_07_720_UB.mzML2131 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003135259 2979 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83921 52534.9 467.862 6.7547 2 0.00141907 210.087 1 temp/derm_000092382.mzML2979 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 2099 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839196 68673.0 328.419 1.51911 10 0.000427246 281.247 1 temp/skin_08_1440_OF.mzML2099 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651275 1557 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839163 46419.1 241.035 2.35889 6 0.000427246 181.122 1 temp/skin_04_120_FH.mzML1557 1 CCMSLIB00003135259 2866 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839151 41092.0 451.012 6.7547 2 0.00141907 210.087 1 temp/derm_000092432.mzML2866 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006679595 406 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839145 89597.5 62.6794 0.168538 2 3.05176e-05 181.072 1 temp/bld_plt2_04_90_1.mzML406 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00006366412 336 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839134 18974.1 51.4071 13.5242 3 0.00393677 291.086 1 temp/skin_03_60_UB.mzML336 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005738623 2380 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839115 60761.8 371.346 0.655747 6 0.000183105 279.232 1 temp/bld_plt2_05_90_1.mzML2380 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1308 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839105 664762.0 199.839 2.38798 7 0.000671387 281.154 1 temp/skin_03_120_OF.mzML1308 1 CCMSLIB00003136870 2153 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839099 46620.7 343.038 0.861887 9 0.000244141 283.263 1 temp/bld_plt1_01_0_1.mzML2153 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005776271 2218 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839071 324827.0 338.911 0.223421 7 6.10352e-05 273.185 1 temp/skin_03_60_UB.mzML2218 1 Massbank:AU281706 17-alpha-Estradiol|Alfatradiol|(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 57-91-0 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-SFFUCWETSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776271 CCMSLIB00013643816 1287 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83907 302316.0 199.245 2.82216 7 0.000793457 281.154 1 temp/skin_07_720_FH.mzML1287 1 CCMSLIB00013643816 1279 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839066 378262.0 199.676 2.27943 7 0.000640869 281.153 1 temp/skin_08_480_OF.mzML1279 1 CCMSLIB00013643816 1271 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.839062 258314.0 199.205 3.47342 5 0.000976562 281.154 1 temp/skin_07_90_FH.mzML1271 1 CCMSLIB00010125664 2628 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839041 48736.4 411.884 0.575254 9 0.000152588 265.253 1 temp/skin_01_1440_UB.mzML2628 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010133612 1851 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839034 125193.0 284.452 43.2982 2 0.019928 460.269 1 temp/skin_11_360_UB.mzML1851 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000567923 2605 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839011 87592.4 398.894 2.38718 11 0.000671387 281.248 1 temp/skin_03_600_UB.mzML2605 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010152594 2186 ccms_peak/raw_data/derm_000092443.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839008 70640.2 339.651 0.218639 3 6.10352e-05 279.159 1 temp/derm_000092443.mzML2186 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005435779 1463 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.839006 71366.4 228.789 2.18654 5 0.000640869 293.098 1 temp/bld_plt2_05_120_1.mzML1463 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00013654763 1385 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838984 77323.2 213.751 0.672774 2 0.000183105 272.165 1 temp/bld_plt1_trep_10_120_T2.mzML1385 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00000221217 891 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838978 51811.4 138.554 1.99196 4 0.000579834 291.086 1 temp/skin_07_720_FH.mzML891 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013643816 1298 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83897 328715.0 198.895 3.14779 6 0.00088501 281.154 1 temp/skin_05_30_OF.mzML1298 1 CCMSLIB00000221217 487 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838953 36606.6 75.9478 3.1452 3 0.000915527 291.086 1 temp/skin_05_30_UB.mzML487 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013643816 1196 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838946 529404.0 182.32 0.9769 6 0.000274658 281.153 1 temp/skin_11_30_UB.mzML1196 1 CCMSLIB00010133612 1815 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838911 344297.0 283.951 42.4362 2 0.0195312 460.269 1 temp/skin_01_90_UB.mzML1815 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135932 1980 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838904 35125.7 304.92 3.66676 6 182.095 183.102 2 temp/skin_05_600_FH.mzML1980 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2601 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838882 53522.4 416.178 0.109291 6 3.05176e-05 279.232 1 temp/bld_plt2_08_09_1.mzML2601 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679960 2235 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838878 143368.0 343.915 1.29283 12 0.000366211 283.263 1 temp/skin_09_720_UB.mzML2235 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00005738623 2051 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838857 55330.5 318.419 0.546456 8 0.000152588 279.232 1 temp/skin_07_480_OF.mzML2051 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010135642 1558 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838837 128726.0 236.134 0.338842 11 0.000152588 450.322 1 temp/derm_000092455.mzML1558 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013644959 962 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838769 84971.2 147.711 3.28261 4 0.0010376 316.09 1 temp/bld_plt2_10_720_1.mzML962 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00005738623 2377 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838749 35044.1 371.787 0.655747 7 0.000183105 279.232 1 temp/bld_plt2_trep_10_120_T2.mzML2377 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1159 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838745 219834.0 181.481 2.38798 7 0.000671387 281.154 1 temp/skin_08_480_OF.mzML1159 1 CCMSLIB00013655151 320 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83873 47357.7 49.7461 2.01207 6 0.000473022 235.092 1 temp/bld_plt1_04_600_1.mzML320 1 CCMSLIB00013643816 1203 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838724 513913.0 181.743 1.9538 7 0.000549316 281.153 1 temp/skin_03_1440_UB.mzML1203 1 CCMSLIB00010145118 1763 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838707 63132.0 278.388 0.624725 4 0.000183105 293.098 1 temp/bld_plt1_03_360_1.mzML1763 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133612 1849 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838705 328484.0 283.76 42.9667 2 0.0197754 460.269 1 temp/derm_000092450.mzML1849 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1265 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838703 670259.0 198.544 4.01614 6 0.00112915 281.154 1 temp/skin_01_720_OF.mzML1265 1 CCMSLIB00005884958 201 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838663 90998.1 29.9244 86.0091 6 0.0157471 183.102 1 temp/skin_07_60_OF.mzML201 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00000567955 2269 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838662 107745.0 349.418 2.38718 9 0.000671387 281.248 1 temp/skin_08_600_FH.mzML2269 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010145118 99 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83865 213566.0 14.8334 0.416483 5 0.00012207 293.098 1 temp/bld_plt1_10_120_1.mzML99 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003138424 2040 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838617 58074.8 315.283 29.5858 3 0.00900269 304.3 1 temp/skin_07_600_UB.mzML2040 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003139384 131 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838612 270470.0 19.3881 1.77162 7 0.000350952 198.097 1 temp/skin_03_600_FH.mzML131 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00013643816 1313 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838607 415249.0 200.17 3.47342 7 0.000976562 281.154 1 temp/skin_05_600_UB.mzML1313 1 CCMSLIB00003138468 1762 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838605 61994.2 275.639 0.0 10 0.0 357.279 1 temp/bld_plt2_02_120_1.mzML1762 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1.0 474259 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00013643816 1161 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838558 364992.0 182.027 2.27943 5 0.000640869 281.153 1 temp/skin_02_90_FH.mzML1161 1 CCMSLIB00013643816 1292 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838558 489940.0 199.86 3.69051 7 0.0010376 281.154 1 temp/skin_03_720_FH.mzML1292 1 CCMSLIB00003135259 3180 ccms_peak/raw_data/diphen_calcurve_50ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838557 28997.4 473.157 6.46417 2 0.00135803 210.087 1 temp/diphen_calcurve_50ngmL_3.mzML3180 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010108593 163 ccms_peak/raw_data/derm_000092443.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838551 67035.6 24.8963 2.38869 3 0.000396729 166.086 1 temp/derm_000092443.mzML163 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013643816 1276 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83855 304095.0 200.171 3.58197 6 0.00100708 281.154 1 temp/skin_10_90_UB.mzML1276 1 CCMSLIB00006581639 2150 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838535 80085.7 342.396 1.07736 13 0.000305176 283.263 1 temp/bld_plt1_05_1440_1.mzML2150 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00013643816 1307 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83853 220123.0 200.213 3.58197 6 0.00100708 281.154 1 temp/skin_07_0_UB.mzML1307 1 CCMSLIB00003136870 2217 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838491 62263.2 344.48 0.861887 9 0.000244141 283.263 1 temp/skin_02_360_OF.mzML2217 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643816 1194 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838468 319356.0 181.815 3.14779 7 0.00088501 281.154 1 temp/skin_07_360_UB.mzML1194 1 CCMSLIB00005758428 600 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838461 41442.9 93.3721 2.72584 4 0.000793457 291.086 1 temp/skin_10_600_FH.mzML600 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00013643816 1286 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838458 330032.0 199.254 2.60507 6 0.000732422 281.154 1 temp/skin_07_240_OF.mzML1286 1 CCMSLIB00013643816 1280 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838442 442505.0 199.677 3.25633 6 0.000915527 281.154 1 temp/skin_08_120_FH.mzML1280 1 CCMSLIB00000567955 1912 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838421 81815.0 292.037 1.84464 7 0.000518799 281.248 1 temp/skin_11_0_UB.mzML1912 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006581639 2209 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838418 76222.7 342.865 0.215472 12 6.10352e-05 283.263 1 temp/skin_08_0_FH.mzML2209 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00013643816 1158 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838416 1225510.0 181.072 1.9538 8 0.000549316 281.153 1 temp/skin_02_720_OF.mzML1158 1 CCMSLIB00010102901 113 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838401 759550.0 16.6682 0.539221 4 0.000106812 198.085 1 temp/skin_05_120_OF.mzML113 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00005738623 2431 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838395 73845.9 374.409 0.546456 8 0.000152588 279.232 1 temp/skin_02_720_FH.mzML2431 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1284 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838377 388815.0 199.699 2.82216 7 0.000793457 281.154 1 temp/skin_02_600_FH.mzML1284 1 CCMSLIB00000567955 1899 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838372 85318.6 291.299 1.95315 8 0.000549316 281.248 1 temp/skin_04_0_UB.mzML1899 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000207571 1523 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838319 46547.1 237.713 1.27065 2 0.000244141 192.138 1 temp/bld_plt2_10_240_1.mzML1523 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00000567955 2258 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838301 90280.6 353.938 3.03823 6 0.000854492 281.248 1 temp/bld_plt2_04_120_1.mzML2258 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133612 1826 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838297 226012.0 284.658 42.8341 2 0.0197144 460.269 1 temp/skin_08_240_UB.mzML1826 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000223091 329 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838284 23857.6 50.0894 1.78228 4 0.000518799 291.086 1 temp/skin_05_600_OF.mzML329 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003135932 1763 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83825 41517.7 272.57 4.2501 6 0.000778198 183.102 1 temp/skin_09_240_UB.mzML1763 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1289 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83825 234289.0 200.037 3.58197 6 0.00100708 281.154 1 temp/skin_08_240_FH.mzML1289 1 CCMSLIB00010145118 866 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838226 41910.2 127.824 0.937087 4 0.000274658 293.098 1 temp/bld_plt1_blk_01.mzML866 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003138556 2326 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838226 62014.4 364.475 1.82929 5 0.000549316 300.29 1 temp/skin_07_480_FH.mzML2326 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00006366412 481 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838184 32207.4 73.9231 13.1049 3 0.0038147 291.086 1 temp/skin_11_600_FH.mzML481 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013643816 1297 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838179 273194.0 199.864 3.14779 6 0.00088501 281.154 1 temp/skin_09_60_FH.mzML1297 1 CCMSLIB00005733471 2242 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838175 170047.0 354.381 3.03823 5 0.000854492 281.248 1 temp/bld_plt2_04_1440_1.mzML2242 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00010133612 1877 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838151 157590.0 283.743 42.8341 2 0.0197144 460.269 1 temp/skin_11_240_FH.mzML1877 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005746713 1095 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83814 177129.0 170.495 0.67223 5 0.000244141 363.18 1 temp/skin_08_240_FH.mzML1095 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00013647456 1845 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838129 96822.8 287.914 3.10111 11 0.000915527 295.227 1 temp/skin_01_360_UB.mzML1845 1 CCMSLIB00013643816 1315 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838121 436501.0 199.806 2.60507 7 0.000732422 281.154 1 temp/skin_03_1440_FH.mzML1315 1 CCMSLIB00000567955 1901 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83811 123253.0 294.562 2.17016 8 0.000610352 281.248 1 temp/skin_10_600_FH.mzML1901 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013655151 320 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838105 30744.9 49.1726 2.98566 5 0.000701904 235.093 1 temp/bld_plt2_05_0_1.mzML320 1 CCMSLIB00013643816 1185 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838096 251361.0 182.177 1.62817 6 0.000457764 281.153 1 temp/skin_01_120_OF.mzML1185 1 CCMSLIB00005884957 853 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838089 191144.0 136.643 85.0924 5 0.0155792 183.102 1 temp/skin_01_240_FH.mzML853 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006682566 119 ccms_peak/raw_data/skin_blank_08.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838074 39288.7 18.1668 0.346588 5 6.10352e-05 176.103 1 temp/skin_blank_08.mzML119 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA032116 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006682566 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838061 96120.0 21.5514 1.53123 2 0.000396729 259.092 1 temp/skin_08_1440_UB.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00000221217 468 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838057 27528.6 72.2723 2.41132 3 0.000701904 291.086 1 temp/skin_04_600_FH.mzML468 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005763496 1672 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838057 94471.1 250.93 8.85705 2 0.00247192 279.093 1 temp/bld_plt2_blk_02.mzML1672 1 Massbank:LU130902 Sulfamethazine|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide ESI Hybrid FT Isolated Massbank Massbank M+H 279.091 0.0 1.0 57-68-1 CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 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) 3.0 Positive MASSBANK 279.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14N4O2S ASWVTGNCAZCNNR-UHFFFAOYSA-N ASWVTGNCAZCNNR Benzenoids Benzene and substituted derivatives Benzenesulfonamides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763496 CCMSLIB00005738623 2648 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838052 27210.4 421.281 0.874329 4 0.000244141 279.232 1 temp/bld_plt1_trep_09_120_T1.mzML2648 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010148019 1918 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83805 76942.3 298.625 1.72766 6 0.000518799 300.29 1 temp/skin_04_1440_OF.mzML1918 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013643816 1195 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838035 636266.0 183.615 1.9538 6 0.000549316 281.153 1 temp/skin_11_360_UB.mzML1195 1 CCMSLIB00005883946 449 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.838032 36350.1 68.6121 64.2054 5 0.0131683 205.084 1 temp/skin_08_360_FH.mzML449 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013643816 1303 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.838029 429871.0 200.43 3.03924 6 0.000854492 281.154 1 temp/skin_05_360_FH.mzML1303 1 CCMSLIB00010114338 2597 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837991 73948.1 413.285 0.920407 8 0.000244141 265.253 1 temp/bld_plt1_01_60_1.mzML2597 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013646220 1883 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837989 108167.0 286.688 1.34381 7 0.000396729 295.227 1 temp/skin_11_60_OF.mzML1883 1 CCMSLIB00013643816 1273 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837976 502275.0 199.436 1.30253 6 0.000366211 281.153 1 temp/skin_10_360_UB.mzML1273 1 CCMSLIB00003135796 1014 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837951 38611.4 152.239 0.450391 3 0.00012207 271.032 1 temp/derm_000092424.mzML1014 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005736064 2548 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837931 52147.6 398.838 2.17016 10 0.000610352 281.248 1 temp/skin_02_0_UB.mzML2548 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00006684613 131 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837927 48351.5 19.299 0.932093 4 0.000335693 360.15 1 temp/skin_09_720_FH.mzML131 1 LACTULOSE ESI qTof isolated MoNA MoNA:MoNA036769 M+NH4 360.15 0.0 1.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO)O[C@](CO)([C@H]2O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1""" 3.0 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684613 CCMSLIB00010143128 2570 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83791 126700.0 395.974 0.108111 5 3.05176e-05 282.279 1 temp/skin_11_600_FH.mzML2570 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00006683692 211 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837902 33004.0 32.3714 0.069321 7 1.52588e-05 220.118 1 temp/bld_plt1_11_30_1.mzML211 1 PANTOTHENIC ACID ESI qTof isolated MoNA MoNA:MoNA032197 M+H 220.118 0.0 1.0 CC(C)(CO)[C@H](/C(=N/CCC(=O)O)/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)/t7-/m0/s1""" 3.0 positive MONA 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty Acids and Conjugates Branched fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006683692 CCMSLIB00003136870 2229 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837901 121219.0 345.169 0.646415 10 0.000183105 283.263 1 temp/skin_10_1440_UB.mzML2229 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013651275 1573 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837888 76491.5 240.398 3.36984 7 0.000610352 181.122 1 temp/skin_04_600_FH.mzML1573 1 CCMSLIB00010149160 2168 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837881 120546.0 332.344 0.609876 6 0.000366211 600.469 1 temp/skin_03_90_OF.mzML2168 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00000479581 351 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837879 23737.6 52.5512 0.0871338 5 1.52588e-05 175.119 1 temp/skin_02_720_UB.mzML351 1 Arginine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 174.2 174.112 1.0 74-79-3 28782 """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""" ODKSFYDXXFIFQN-BYPYZUCNSA-N 1.0 Positive GNPS-EMBL-MCF 174.2 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479581 CCMSLIB00010145054 125 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837879 87902.0 18.9419 0.0 4 0.0 170.092 1 temp/bld_plt1_07_240_1.mzML125 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00006682698 144 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837877 80911.6 21.6787 1.59224 5 0.000289917 182.081 1 temp/derm_000092388.mzML144 1 TYROSINE ESI qTof isolated MoNA MoNA:MoNA032608 M+H 182.081 0.0 1.0 C1=C(C=CC(=C1)O)C[C@@H](C(=O)O)N """InChI=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)/t8-/m0/s1""" 3.0 positive MONA 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00006682698 CCMSLIB00013643816 1192 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837865 520722.0 181.427 2.60507 5 0.000732422 281.154 1 temp/skin_11_120_FH.mzML1192 1 CCMSLIB00010133612 1833 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837855 296289.0 283.431 42.8341 2 0.0197144 460.269 1 temp/skin_07_720_FH.mzML1833 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006121237 1484 ccms_peak/raw_data/diphen_calcurve_250ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837854 52705.4 218.958 1.66782 2 0.000427246 256.17 1 temp/diphen_calcurve_250ngmL_2.mzML1484 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121237 CCMSLIB00000567955 2266 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837851 149844.0 354.27 2.60419 7 0.000732422 281.248 1 temp/bld_plt2_trep_10_120_T2.mzML2266 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005464840 1757 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837846 45952.2 276.094 0.170833 10 6.10352e-05 357.279 1 temp/bld_plt2_02_360_1.mzML1757 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 M-2H2O+H 357.279 392.293 1.0 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""" 1.0 Positive BILELIB19 357.279 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:CCMSLIB00005464840 CCMSLIB00010133612 1827 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837843 277409.0 284.889 42.7678 2 0.0196838 460.269 1 temp/skin_08_30_FH.mzML1827 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005435779 99 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837838 146835.0 14.9255 4.06072 5 0.00119019 293.098 1 temp/bld_plt2_trep_09_120_T3.mzML99 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010148019 1930 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837837 75811.0 294.632 1.01627 7 0.000305176 300.29 1 temp/skin_09_30_FH.mzML1930 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013643816 1311 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837822 345702.0 199.672 2.60507 7 0.000732422 281.154 1 temp/skin_04_90_UB.mzML1311 1 CCMSLIB00013643816 1180 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837784 261195.0 180.929 2.27943 6 0.000640869 281.153 1 temp/skin_09_120_UB.mzML1180 1 CCMSLIB00013643816 1277 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837769 266500.0 200.583 2.82216 6 0.000793457 281.154 1 temp/skin_04_0_OF.mzML1277 1 CCMSLIB00013643816 1290 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837753 281756.0 199.773 3.9076 6 0.00109863 281.154 1 temp/skin_09_480_OF.mzML1290 1 CCMSLIB00003138672 133 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837742 192116.0 19.4509 5.3339 5 0.000869751 163.06 1 temp/skin_08_240_UB.mzML133 1 Spectral Match to D-(+)-Mannose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 163.061 0.0 1.0 3458284 3.0 Positive GNPS-NIST14-MATCHES 163.061 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138672 CCMSLIB00005734697 2518 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837722 42353.7 390.108 2.02209 4 0.000732422 362.212 1 temp/skin_05_90_OF.mzML2518 1 Massbank:EQ022902 Octocrylene|[(2R)-2-ethylhexyl] 2-cyano-3,3-diphenylprop-2-enoate ESI Hybrid FT Isolated Massbank Massbank M+H 362.211 0.0 1.0 6197-30-4 C(\c1ccccc1)(c1ccccc1)=C(/C(OC[C@@H](CCCC)CC)=O)C#N 1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 3.0 Positive MASSBANK 362.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H30O2 FMJSMJQBSVNSBF-LJQANCHMSA-N FMJSMJQBSVNSBF Benzenoids Benzene and substituted derivatives Diphenylmethanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005734697 CCMSLIB00010108593 168 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837719 55915.9 25.3778 2.66431 3 0.000442505 166.086 1 temp/derm_000092380.mzML168 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010133612 1834 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837712 240863.0 282.84 43.3645 2 0.0199585 460.269 1 temp/derm_000092424.mzML1834 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1832 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837683 404989.0 284.648 42.7678 2 0.0196838 460.269 1 temp/skin_10_120_UB.mzML1832 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1172 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837673 377421.0 182.431 2.27943 6 0.000640869 281.153 1 temp/skin_10_30_UB.mzML1172 1 CCMSLIB00013643816 1276 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837625 377627.0 199.094 2.38798 6 0.000671387 281.154 1 temp/skin_02_0_OF.mzML1276 1 CCMSLIB00013643816 1280 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837604 409537.0 199.546 3.69051 6 0.0010376 281.154 1 temp/skin_01_480_UB.mzML1280 1 CCMSLIB00003135259 2765 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83757 50530.0 439.425 6.46417 2 0.00135803 210.087 1 temp/derm_000092383.mzML2765 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006681690 273 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837563 91595.1 40.4047 0.433235 5 7.62939e-05 176.103 1 temp/skin_07_480_UB.mzML273 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00013643816 1181 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837538 315260.0 182.154 1.73671 6 0.000488281 281.153 1 temp/skin_04_360_FH.mzML1181 1 CCMSLIB00013643816 1281 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837535 292687.0 199.67 4.45032 6 0.00125122 281.154 1 temp/skin_08_60_UB.mzML1281 1 CCMSLIB00003135259 2868 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837523 25929.1 426.908 5.44734 2 0.00114441 210.087 1 temp/diphen_calcurve_500ngmL_2_2.mzML2868 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837506 53415.7 21.4123 2.35573 2 0.000610352 259.093 1 temp/skin_08_60_OF.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013643816 1156 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837502 502693.0 181.246 2.38798 5 0.000671387 281.154 1 temp/skin_08_120_UB.mzML1156 1 CCMSLIB00003135259 2794 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837477 29173.8 436.3 6.89996 2 0.00144958 210.087 1 temp/skin_10_1440_FH.mzML2794 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010114338 2648 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837476 30742.8 414.684 0.805356 7 0.000213623 265.253 1 temp/skin_01_600_UB.mzML2648 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005435780 304 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837439 65051.9 46.811 2.42142 7 0.000762939 315.08 1 temp/bld_plt1_07_1440_1.mzML304 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005738623 2606 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837429 47077.9 414.081 0.327873 5 9.15527e-05 279.232 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML2606 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136025 2020 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837416 41707.7 312.586 3.00862 3 0.000915527 304.3 1 temp/skin_10_600_FH.mzML2020 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010108593 292 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837415 116598.0 44.804 2.75618 4 0.000457764 166.086 1 temp/bld_plt2_05_0_1.mzML292 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003135259 3140 ccms_peak/raw_data/derm_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83741 37046.9 467.694 6.5368 2 0.00137329 210.087 1 temp/derm_blk_02.mzML3140 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1285 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837399 453337.0 199.533 3.14779 6 0.00088501 281.154 1 temp/skin_10_600_OF.mzML1285 1 CCMSLIB00013654623 1038 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837392 38468.2 159.181 3.26581 6 0.000976562 299.027 1 temp/bld_plt1_02_90_1.mzML1038 1 CCMSLIB00010133612 1851 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837386 293900.0 284.342 43.2319 2 0.0198975 460.269 1 temp/skin_04_120_OF.mzML1851 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135932 1850 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837382 42008.7 286.101 3.66676 6 0.000671387 183.102 1 temp/skin_10_480_UB.mzML1850 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2228 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837356 107090.0 344.139 0.215472 10 6.10352e-05 283.263 1 temp/skin_05_90_FH.mzML2228 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005436240 111 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837356 173292.0 16.2731 2.3404 2 0.000854492 365.106 1 temp/skin_07_600_FH.mzML111 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003136025 2083 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837355 51023.6 318.503 2.60747 3 0.000793457 304.3 1 temp/skin_04_600_FH.mzML2083 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010143128 2574 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83735 70598.1 398.163 0.432445 5 0.00012207 282.279 1 temp/skin_11_360_UB.mzML2574 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00000567923 1879 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837329 101828.0 291.966 1.62762 11 0.000457764 281.247 1 temp/skin_03_0_OF.mzML1879 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005731255 2201 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837278 122287.0 350.439 2.38718 6 0.000671387 281.248 1 temp/bld_plt2_08_09_1.mzML2201 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010133244 112 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837233 318742.0 16.6151 0.194694 7 4.57764e-05 235.119 1 temp/skin_11_360_OF.mzML112 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005746713 1113 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837231 162075.0 171.3 0.336115 5 0.00012207 363.18 1 temp/skin_04_360_UB.mzML1113 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010145118 1536 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83722 35544.5 241.753 1.77005 2 0.000518799 293.098 1 temp/bld_plt2_08_0_1.mzML1536 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1167 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837183 375898.0 182.2 1.62817 7 0.000457764 281.153 1 temp/skin_10_60_FH.mzML1167 1 CCMSLIB00005738623 1990 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837168 56490.3 310.689 0.655747 7 0.000183105 279.232 1 temp/bld_plt2_03_240_1.mzML1990 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005758428 462 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837167 32911.7 71.6519 1.5726 4 0.000457764 291.087 1 temp/skin_09_60_FH.mzML462 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00010143128 2609 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837155 384930.0 397.644 0.864891 5 0.000244141 282.279 1 temp/skin_11_0_FH.mzML2609 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00005731255 1933 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837137 142613.0 295.56 1.51911 9 0.000427246 281.247 1 temp/skin_03_30_FH.mzML1933 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013650515 908 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837112 136874.0 142.547 31.296 5 0.00854492 273.027 1 temp/skin_02_360_UB.mzML908 1 CCMSLIB00010133612 1922 ccms_peak/raw_data/derm_condition1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837101 166224.0 283.794 43.1656 2 0.0198669 460.269 1 temp/derm_condition1.mzML1922 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006120285 103 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837085 5548200.0 15.2735 0.782116 2 0.00012207 156.077 1 temp/skin_07_90_FH.mzML103 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00013643816 1298 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837073 381502.0 199.584 3.14779 6 0.00088501 281.154 1 temp/skin_04_120_OF.mzML1298 1 CCMSLIB00005758428 483 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.837056 27961.8 75.2099 2.83068 4 0.000823975 291.086 1 temp/skin_04_1440_UB.mzML483 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00013643816 1282 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.837034 380155.0 199.743 1.9538 6 0.000549316 281.153 1 temp/skin_09_1440_FH.mzML1282 1 CCMSLIB00005736064 2132 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836949 79336.7 327.316 1.84464 10 0.000518799 281.248 1 temp/skin_07_120_UB.mzML2132 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003136528 2453 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836938 33254.1 388.803 2.15371 8 0.000579834 269.227 1 temp/bld_plt1_11_480_1.mzML2453 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00013654763 1377 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83693 104840.0 214.466 1.00916 3 0.000274658 272.165 1 temp/skin_07_600_FH.mzML1377 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013655151 315 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.836926 59921.9 48.4621 1.88226 6 0.000442505 235.092 1 temp/bld_plt1_10_0_1.mzML315 1 CCMSLIB00010125664 2248 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836914 47316.3 344.943 1.84081 7 0.000488281 265.253 1 temp/skin_11_90_UB.mzML2248 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00000567955 2238 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836912 120100.0 351.394 3.25524 6 0.000915527 281.248 1 temp/bld_plt2_09_90_1.mzML2238 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643816 1308 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.836895 534727.0 199.156 2.60507 6 0.000732422 281.154 1 temp/skin_07_360_UB.mzML1308 1 CCMSLIB00013643816 1284 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.836871 238404.0 199.8 2.9307 5 0.000823975 281.154 1 temp/skin_07_0_OF.mzML1284 1 CCMSLIB00000567955 1891 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836861 88022.9 292.051 2.17016 10 0.000610352 281.248 1 temp/skin_04_720_OF.mzML1891 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013650515 913 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.836845 123065.0 143.227 31.4078 5 0.00857544 273.027 1 temp/skin_10_720_FH.mzML913 1 CCMSLIB00006675278 142 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836821 257036.0 21.3964 1.29565 2 0.000335693 259.092 1 temp/skin_01_360_OF.mzML142 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006679654 118 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83682 730568.0 17.174 3.67087 4 0.000595093 162.113 1 temp/skin_01_1440_UB.mzML118 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00005436240 112 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836796 145763.0 16.5963 2.3404 2 0.000854492 365.106 1 temp/skin_08_720_OF.mzML112 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003136765 2698 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836792 79442.3 413.734 0.107736 10 3.05176e-05 283.263 1 temp/skin_02_720_UB.mzML2698 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005435562 1394 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83679 102841.0 214.89 3.001 12 0.00149536 498.288 1 temp/derm_000092374.mzML1394 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 498.287 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 498.287 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435562 CCMSLIB00013643816 1292 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.836778 418716.0 198.984 3.25633 6 0.000915527 281.154 1 temp/skin_05_120_FH.mzML1292 1 CCMSLIB00006679654 117 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836773 639131.0 17.2003 3.29437 4 0.000534058 162.113 1 temp/skin_01_600_UB.mzML117 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00000223091 500 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836757 33804.4 78.1627 2.621 4 0.000762939 291.086 1 temp/skin_01_720_UB.mzML500 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013654763 1399 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.836738 177945.0 214.011 1.00916 4 0.000274658 272.165 1 temp/skin_04_600_FH.mzML1399 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003136765 2233 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836732 113496.0 344.375 1.07736 11 0.000305176 283.263 1 temp/skin_10_480_FH.mzML2233 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00000567955 2150 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836686 60821.7 328.879 1.84464 9 0.000518799 281.248 1 temp/skin_03_360_FH.mzML2150 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006674961 1328 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836679 1888670.0 205.704 81.4836 3 0.0154877 190.086 1 temp/bld_plt1_trep_07_120_T2.mzML1328 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00013643816 1168 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.836668 195376.0 182.297 2.49652 5 0.000701904 281.154 1 temp/skin_02_600_OF.mzML1168 1 CCMSLIB00006674961 1319 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836658 639595.0 205.229 81.2428 3 0.0154419 190.086 1 temp/bld_plt1_03_480_1.mzML1319 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003135932 2007 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836655 41111.8 305.754 3.41675 6 0.00062561 183.102 1 temp/skin_05_240_OF.mzML2007 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005465559 1521 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836602 795009.0 234.069 0.0 14 0.0 464.283 1 temp/derm_000092412.mzML1521 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 1.0 [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""" 1.0 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 CCMSLIB00006367396 884 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836573 45833.2 137.818 12.2662 3 0.00357056 291.086 1 temp/skin_01_60_FH.mzML884 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00005738623 2109 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836557 78598.5 325.975 1.31149 6 0.000366211 279.232 1 temp/skin_04_480_OF.mzML2109 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135796 886 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836535 36047.6 135.21 0.675586 3 0.000183105 271.032 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML886 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013643816 1292 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.836535 246016.0 200.071 3.47342 6 0.000976562 281.154 1 temp/skin_10_90_FH.mzML1292 1 CCMSLIB00013643816 1261 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.836517 258308.0 199.633 3.69051 6 0.0010376 281.154 1 temp/skin_08_30_UB.mzML1261 1 CCMSLIB00000223091 303 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836497 29326.0 45.039 1.46776 4 0.000427246 291.087 1 temp/skin_07_360_OF.mzML303 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00006674961 1321 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836496 2738890.0 205.901 80.7611 3 0.0153503 190.086 1 temp/bld_plt1_05_1440_1.mzML1321 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00013645344 1573 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.836495 80631.1 237.886 83.7473 6 0.0151672 181.122 1 temp/skin_11_1440_UB.mzML1573 1 CCMSLIB00000221670 122 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83646 41342.9 18.1134 0.519882 4 9.15527e-05 176.103 1 temp/derm_000092449.mzML122 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00006680056 1514 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836433 110254.0 232.466 0.916216 12 0.000427246 466.316 1 temp/bld_plt1_trep_10_120_T3.mzML1514 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680056 CCMSLIB00010149714 1529 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836423 39100.6 237.646 0.158831 2 3.05176e-05 192.138 1 temp/bld_plt2_07_720_1.mzML1529 1 Diethyltoluamide ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 192.138 191.131 1.0 CCN(CC)C(=O)c1cccc(C)c1 """InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3""" MMOXZBCLCQITDF-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010149714 CCMSLIB00006678577 165 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836392 38712.7 24.9149 0.52327 3 0.000106812 204.123 1 temp/bld_plt2_01_480_1.mzML165 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00005774649 2188 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836381 249354.0 338.087 0.670262 5 0.000183105 273.185 1 temp/skin_07_600_UB.mzML2188 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003135259 3097 ccms_peak/raw_data/derm_blk_01_20200812121519.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836364 52246.2 461.754 6.5368 2 0.00137329 210.087 1 temp/derm_blk_01_20200812121519.mzML3097 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133612 1856 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836347 204227.0 284.459 43.033 2 0.0198059 460.269 1 temp/skin_05_600_OF.mzML1856 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003138556 2339 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836341 47801.5 363.946 2.74394 5 0.000823975 300.29 1 temp/skin_08_240_FH.mzML2339 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00013643816 1264 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.836329 324880.0 199.813 2.38798 6 0.000671387 281.154 1 temp/skin_01_240_FH.mzML1264 1 CCMSLIB00000221217 894 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836326 38688.6 137.771 3.04036 4 0.00088501 291.086 1 temp/skin_05_360_FH.mzML894 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010148019 1891 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836313 54064.4 295.198 0.609763 7 0.000183105 300.29 1 temp/skin_01_360_UB.mzML1891 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005883846 142 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836304 95910.3 21.3232 2.17886 6 0.000396729 182.081 1 temp/derm_000092424.mzML142 1 L-TYROSINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883846 CCMSLIB00000567955 1879 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836286 49430.1 292.38 2.49569 8 0.000701904 281.248 1 temp/skin_08_120_OF.mzML1879 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2847 ccms_peak/raw_data/diphen_calcurve_10ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836282 29483.6 428.258 6.60944 2 0.00138855 210.087 1 temp/diphen_calcurve_10ngmL_2.mzML2847 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010149160 2185 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836261 67943.5 334.391 3.65925 6 0.00219727 600.47 1 temp/skin_03_240_UB.mzML2185 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135932 1670 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836244 64472.8 256.465 3.58342 6 0.000656128 183.102 1 temp/skin_05_1440_UB.mzML1670 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010114338 2584 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836233 65196.7 413.261 0.345152 8 9.15527e-05 265.253 1 temp/bld_plt2_05_120_1.mzML2584 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006709940 1946 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83622 63676.0 309.033 2.30563 2 0.000671387 291.196 1 temp/bld_plt2_05_30_1.mzML1946 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00005884957 351 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836213 94561.6 54.715 72.5077 5 0.0132751 183.099 1 temp/skin_01_360_FH.mzML351 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010135642 1660 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836205 425332.0 258.486 0.271074 10 0.00012207 450.322 1 temp/bld_plt2_05_360_1.mzML1660 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00006674961 1319 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836179 455759.0 205.353 81.8047 3 0.0155487 190.087 1 temp/bld_plt1_11_90_1.mzML1319 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005746713 1110 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83616 265352.0 171.059 0.588202 5 0.000213623 363.18 1 temp/skin_05_360_UB.mzML1110 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003135259 2574 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836122 29589.9 408.603 7.26312 2 0.00152588 210.088 1 temp/bld_plt1_11_480_1.mzML2574 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005733471 2225 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836121 71343.8 351.58 3.68928 5 0.0010376 281.248 1 temp/bld_plt2_05_0_1.mzML2225 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00000221217 877 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836107 41627.0 138.153 1.67744 4 0.000488281 291.087 1 temp/skin_09_90_UB.mzML877 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010151338 2462 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836105 75545.0 382.228 1.07286 4 0.000427246 398.233 1 temp/skin_07_600_UB.mzML2462 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00006675278 148 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836103 172172.0 22.0033 1.7668 2 0.000457764 259.092 1 temp/skin_11_0_OF.mzML148 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010152594 2184 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836066 67482.2 339.781 0.10932 3 3.05176e-05 279.159 1 temp/derm_000092378.mzML2184 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010133612 1844 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836066 173988.0 284.934 43.4308 2 0.019989 460.269 1 temp/skin_07_480_UB.mzML1844 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005884957 351 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836062 162627.0 54.243 73.7578 5 0.013504 183.1 1 temp/skin_02_120_OF.mzML351 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010145118 1273 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83606 63886.4 196.648 1.04121 3 0.000305176 293.098 1 temp/bld_plt2_10_240_1.mzML1273 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133612 1917 ccms_peak/raw_data/derm_condition2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836045 197927.0 282.957 43.0993 2 0.0198364 460.269 1 temp/derm_condition2.mzML1917 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013651275 1544 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.836035 52245.5 239.08 1.93766 7 0.000350952 181.122 1 temp/skin_10_600_FH.mzML1544 1 CCMSLIB00013643816 1272 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.836028 229633.0 200.705 4.01614 7 0.00112915 281.154 1 temp/skin_01_30_OF.mzML1272 1 CCMSLIB00013643816 1316 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.836019 311203.0 200.556 1.9538 7 0.000549316 281.153 1 temp/skin_11_30_UB.mzML1316 1 CCMSLIB00013643816 1186 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.836012 338446.0 182.344 2.49652 6 0.000701904 281.154 1 temp/skin_05_1440_UB.mzML1186 1 CCMSLIB00003135259 2673 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.836007 33781.3 424.441 7.62627 2 0.00160217 210.088 1 temp/bld_plt1_10_600_1.mzML2673 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2816 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835999 41066.5 430.329 7.55364 2 0.00158691 210.088 1 temp/bld_plt2_blk_01.mzML2816 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135774 1770 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83599 58936.7 276.445 1.81308 5 0.000518799 286.144 1 temp/skin_01_240_UB.mzML1770 1 Spectral Match to Piperine from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H 286.143 285.137 1.0 94622 C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 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+ 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135774 CCMSLIB00010133244 114 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835979 422843.0 16.8546 0.389389 7 9.15527e-05 235.119 1 temp/skin_07_0_OF.mzML114 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003138424 1996 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835971 28640.1 313.429 30.4884 3 0.00927734 304.3 1 temp/bld_plt2_trep_09_120_T2.mzML1996 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010107222 1447 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83597 294157.0 222.123 2.05113 5 0.000350952 171.102 1 temp/skin_03_720_UB.mzML1447 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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 CCMSLIB00005884957 342 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835949 155994.0 53.5178 73.5912 5 0.0134735 183.099 1 temp/skin_08_60_UB.mzML342 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00004694538 447 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835949 31904.1 69.2461 64.6518 4 0.0132599 205.084 1 temp/skin_05_1440_FH.mzML447 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00010149160 2133 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835931 46092.9 331.552 1.82963 6 0.00109863 600.469 1 temp/skin_10_0_UB.mzML2133 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013655151 414 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.835886 39339.1 64.5695 2.07698 6 0.000488281 235.092 1 temp/bld_plt1_10_360_1.mzML414 1 CCMSLIB00004694538 467 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835858 13382.6 73.2257 64.4286 3 0.0132141 205.084 1 temp/skin_02_600_FH.mzML467 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003135259 2508 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835801 25899.0 401.436 7.6989 2 0.00161743 210.088 1 temp/bld_plt1_02_480_1.mzML2508 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005463880 1884 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835766 229817.0 293.152 1.025 14 0.000366211 357.279 1 temp/bld_plt2_11_240_1.mzML1884 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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) 1.0 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00010102901 113 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835765 716238.0 16.6089 0.0770315 4 1.52588e-05 198.085 1 temp/skin_03_360_UB.mzML113 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00013654623 1038 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.835747 34696.5 160.219 3.36787 6 0.00100708 299.027 1 temp/bld_plt2_08_09_1.mzML1038 1 CCMSLIB00010129864 2068 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83574 108361.0 315.715 1.11021 4 0.000457764 412.321 1 temp/skin_09_600_FH.mzML2068 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00005746713 1101 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835735 192742.0 171.009 0.420144 5 0.000152588 363.18 1 temp/skin_04_120_FH.mzML1101 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010143128 2587 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835729 1269600.0 397.693 0.973002 5 0.000274658 282.279 1 temp/skin_11_1440_FH.mzML2587 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00010108593 295 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835705 167042.0 45.7075 2.38869 3 0.000396729 166.086 1 temp/bld_plt1_09_600_1.mzML295 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013654623 1070 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.835703 41253.8 159.291 3.67404 7 0.00109863 299.027 1 temp/bld_plt2_blk_01.mzML1070 1 CCMSLIB00005884958 355 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835699 104012.0 55.0701 73.3411 6 0.0134277 183.099 1 temp/skin_07_90_OF.mzML355 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00006123417 133 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835676 39630.1 19.4378 0.847357 7 0.000305176 360.15 1 temp/skin_02_1440_OF.mzML133 1 alpha,alpha-Trehalose - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+NH4 360.15 0.0 1.0 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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 360.15 UPDATE-SINGLE-ANNOTATED-GOLD Gold C12H22O11 HDTRYLNUVZCQOY-LIZSDCNHSA-N HDTRYLNUVZCQOY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006123417 CCMSLIB00010152451 2004 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835654 51408.5 311.591 0.501439 4 0.000152588 304.3 1 temp/skin_08_480_OF.mzML2004 1 Benzododecinium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 304.3 304.3 1.0 CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 """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""" CYDRXTMLKJDRQH-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 304.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze CYDRXTMLKJDRQH-UHFFFAOYSA-N CYDRXTMLKJDRQH Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152451 CCMSLIB00003136765 2211 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83564 204029.0 343.798 0.107736 11 3.05176e-05 283.263 1 temp/skin_08_1440_FH.mzML2211 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135932 858 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835624 111366.0 133.874 2.8334 6 0.000518799 183.102 1 temp/skin_04_240_OF.mzML858 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654763 1370 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.835617 84208.7 213.571 1.56981 3 0.000427246 272.165 1 temp/bld_plt1_01_360_1.mzML1370 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00000567955 2328 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835611 35335.4 362.701 2.38718 8 0.000671387 281.248 1 temp/skin_05_480_OF.mzML2328 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2683 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835523 47336.5 424.726 6.7547 2 0.00141907 210.087 1 temp/derm_000092385.mzML2683 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010143128 2597 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835522 389260.0 397.428 0.108111 5 3.05176e-05 282.279 1 temp/skin_11_0_OF.mzML2597 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00000223091 498 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835517 37181.3 77.142 2.0968 4 0.000610352 291.086 1 temp/skin_04_480_UB.mzML498 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013643816 1278 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.835517 242444.0 199.839 2.27943 6 0.000640869 281.153 1 temp/skin_07_480_FH.mzML1278 1 CCMSLIB00010114338 2664 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835493 39385.1 411.469 1.38061 7 0.000366211 265.253 1 temp/skin_02_720_FH.mzML2664 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013643816 1199 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.835484 274950.0 182.379 1.9538 6 0.000549316 281.153 1 temp/skin_01_480_OF.mzML1199 1 CCMSLIB00003135932 708 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835483 148774.0 111.151 3.08341 6 0.000564575 183.102 1 temp/skin_01_60_OF.mzML708 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1788 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835468 55204.5 271.849 3.83343 6 0.000701904 183.102 1 temp/skin_03_120_FH.mzML1788 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1295 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.835467 390628.0 199.632 1.62817 6 0.000457764 281.153 1 temp/skin_05_90_FH.mzML1295 1 CCMSLIB00013643816 1171 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.835463 237384.0 182.178 3.36488 6 0.000946045 281.154 1 temp/skin_08_240_FH.mzML1171 1 CCMSLIB00013643816 1320 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.835459 436219.0 199.405 3.25633 6 0.000915527 281.154 1 temp/skin_11_90_FH.mzML1320 1 CCMSLIB00006679595 389 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835385 34562.2 59.7653 0.926961 2 0.000167847 181.072 1 temp/bld_plt2_05_0_1.mzML389 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00006675278 141 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835382 122811.0 21.3267 1.7668 2 0.000457764 259.092 1 temp/skin_01_1440_FH.mzML141 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005731255 2328 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835374 34678.6 365.007 3.14673 6 0.00088501 281.248 1 temp/skin_07_90_FH.mzML2328 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013643816 1160 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.835372 184054.0 182.387 3.03924 6 0.000854492 281.154 1 temp/skin_09_60_UB.mzML1160 1 CCMSLIB00006681219 313 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835371 45327.7 46.7036 0.261401 5 4.57764e-05 175.119 1 temp/skin_07_360_OF.mzML313 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013650515 916 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83537 115844.0 144.245 30.7372 4 0.00839233 273.027 1 temp/skin_02_90_FH.mzML916 1 CCMSLIB00010148018 1915 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835362 96390.1 295.022 0.101627 7 3.05176e-05 300.29 1 temp/skin_03_240_FH.mzML1915 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148018 CCMSLIB00013643816 1269 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.835352 239859.0 200.229 3.14779 5 0.00088501 281.154 1 temp/skin_10_0_FH.mzML1269 1 CCMSLIB00003135259 2734 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835341 54726.1 433.954 6.68207 2 0.00140381 210.087 1 temp/derm_000092386.mzML2734 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1304 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.835324 398668.0 200.266 2.38798 6 0.000671387 281.154 1 temp/skin_05_1440_UB.mzML1304 1 CCMSLIB00003136493 213 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835315 98577.6 31.4425 1.55446 6 0.000320435 206.139 1 temp/skin_09_1440_OF.mzML213 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00010133612 1835 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835314 289446.0 282.275 43.1656 2 0.0198669 460.269 1 temp/derm_000092452.mzML1835 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1869 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835305 210856.0 284.923 43.3645 2 0.0199585 460.269 1 temp/skin_03_600_UB.mzML1869 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000205903 151 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835267 26445.9 22.4938 1.58266 4 0.00038147 241.031 1 temp/bld_plt1_08_30_1.mzML151 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00003135259 2906 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835264 45373.6 459.023 6.82733 2 0.00143433 210.087 1 temp/derm_000092431.mzML2906 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2755 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835244 69290.6 437.6 0.109291 5 3.05176e-05 279.232 1 temp/bld_plt2_05_0_1.mzML2755 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006366743 346 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835239 18004.5 53.7948 13.1049 3 0.0038147 291.086 1 temp/skin_01_120_OF.mzML346 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00010145054 309 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83523 27158.6 48.3597 0.269126 5 4.57764e-05 170.092 1 temp/bld_plt1_03_480_1.mzML309 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00000567955 2348 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835215 41776.1 363.119 1.19359 8 0.000335693 281.247 1 temp/skin_05_90_FH.mzML2348 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003138424 2004 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835211 25939.5 314.197 29.4855 3 0.00897217 304.3 1 temp/skin_01_360_FH.mzML2004 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013643816 1262 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.835175 366126.0 199.214 3.58197 6 0.00100708 281.154 1 temp/skin_01_1440_FH.mzML1262 1 CCMSLIB00010149160 2161 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835143 70159.8 330.154 0.406584 6 0.000244141 600.468 1 temp/skin_11_600_FH.mzML2161 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005733471 2276 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835125 57681.6 354.048 1.84464 5 0.000518799 281.248 1 temp/skin_10_120_UB.mzML2276 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00013655151 524 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.835121 27941.9 81.1754 2.72604 6 0.000640869 235.093 1 temp/bld_plt1_04_60_1.mzML524 1 CCMSLIB00010133612 1833 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835116 124923.0 285.451 43.2982 2 0.019928 460.269 1 temp/skin_07_1440_OF.mzML1833 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1281 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.835115 450976.0 199.835 2.71361 5 0.000762939 281.154 1 temp/skin_05_60_UB.mzML1281 1 CCMSLIB00005884957 1848 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835084 109809.0 288.912 85.4258 5 0.0156403 183.102 1 temp/skin_01_240_FH.mzML1848 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2715 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835054 31210.8 427.326 7.55364 2 0.00158691 210.088 1 temp/bld_plt2_trep_10_120_T3.mzML2715 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2628 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83503 61219.1 414.809 1.40057 9 0.000396729 283.263 1 temp/bld_plt2_09_90_1.mzML2628 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 2079 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.835022 45035.3 323.064 0.98362 6 0.000274658 279.232 1 temp/skin_01_480_FH.mzML2079 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1643 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834974 61121.3 255.819 3.83343 6 0.000701904 183.102 1 temp/skin_08_120_UB.mzML1643 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010140012 1422 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834964 27182.4 219.468 0.890725 3 0.000244141 274.092 1 temp/bld_plt2_01_30_1.mzML1422 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00010133733 870 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834958 54369.7 132.675 1.27864 5 0.000427246 334.139 1 temp/skin_05_90_UB.mzML870 1 Golotimod ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 334.14 333.132 1.0 N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O """InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1""" CATMPQFFVNKDEY-YPMHNXCESA-N 3.0 Positive MCE-DRUG 334.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 CATMPQFFVNKDEY-YPMHNXCESA-N CATMPQFFVNKDEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133733 CCMSLIB00013655151 330 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.834953 76786.4 50.5157 2.20679 6 0.000518799 235.093 1 temp/bld_plt1_11_120_1.mzML330 1 CCMSLIB00005883630 146 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834947 56693.6 21.7646 1.62485 4 0.000274658 169.036 1 temp/bld_plt1_trep_10_120_T1.mzML146 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00003136870 2253 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83493 150568.0 346.515 0.323208 10 9.15527e-05 283.263 1 temp/skin_03_0_FH.mzML2253 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834921 337044.0 21.651 1.88459 2 0.000488281 259.092 1 temp/skin_07_120_OF.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005746713 1087 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8349 212133.0 170.841 0.756259 5 0.000274658 363.18 1 temp/skin_10_360_UB.mzML1087 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003136025 2010 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834887 58545.7 313.738 2.50719 3 0.000762939 304.3 1 temp/bld_plt2_09_240_1.mzML2010 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010133612 1859 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834879 244261.0 284.345 42.9667 2 0.0197754 460.269 1 temp/skin_05_1440_FH.mzML1859 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010114338 2288 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834876 75114.3 346.243 0.805356 8 0.000213623 265.253 1 temp/skin_11_30_FH.mzML2288 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013643816 1289 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.834853 405711.0 199.452 2.17089 7 0.000610352 281.153 1 temp/skin_05_30_FH.mzML1289 1 CCMSLIB00006674961 1322 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834853 6351700.0 204.887 81.1625 3 0.0154266 190.086 1 temp/bld_plt2_05_30_1.mzML1322 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005738623 2038 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834842 101138.0 318.366 0.437164 6 0.00012207 279.232 1 temp/skin_10_0_FH.mzML2038 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010149160 2179 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834834 46294.2 332.8 0.813168 5 0.000488281 600.468 1 temp/skin_11_120_FH.mzML2179 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010152594 2156 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834831 49003.8 338.548 0.546598 2 0.000152588 279.159 1 temp/derm_000092432.mzML2156 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005731255 1889 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834779 89424.5 296.517 1.3021 9 0.000366211 281.247 1 temp/skin_07_60_FH.mzML1889 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010152594 2172 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834775 143758.0 339.564 0.10932 2 3.05176e-05 279.159 1 temp/skin_07_90_OF.mzML2172 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010133612 1834 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834763 210659.0 284.221 42.9667 2 0.0197754 460.269 1 temp/skin_02_120_OF.mzML1834 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1864 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834755 255040.0 284.84 43.4308 2 0.019989 460.269 1 temp/skin_03_360_FH.mzML1864 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000567923 1905 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834754 112437.0 291.471 2.06165 11 0.000579834 281.248 1 temp/skin_03_90_OF.mzML1905 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003136765 2242 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834754 122148.0 343.504 0.215472 11 6.10352e-05 283.263 1 temp/skin_03_120_FH.mzML2242 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005746713 1087 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834735 85392.7 170.749 0.0840288 4 3.05176e-05 363.18 1 temp/skin_07_30_OF.mzML1087 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003139384 133 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834731 79199.7 19.7304 0.462161 6 9.15527e-05 198.097 1 temp/skin_01_240_UB.mzML133 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00010133612 1854 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834707 250366.0 284.564 43.2319 2 0.0198975 460.269 1 temp/skin_05_30_OF.mzML1854 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013645099 1146 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.834672 103038.0 178.004 1.87044 6 0.00140381 375.262 2 temp/skin_10_600_FH.mzML1146 1 CCMSLIB00003135259 2606 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834662 24408.3 414.856 7.11785 2 0.00149536 210.087 1 temp/bld_plt1_05_1440_1.mzML2606 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013644959 970 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.834645 87135.3 148.341 2.31714 4 0.000732422 316.09 1 temp/bld_plt2_04_1440_1.mzML970 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00010145118 1385 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834609 49211.4 213.591 0.104121 2 3.05176e-05 293.098 1 temp/bld_plt2_04_120_1.mzML1385 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003138424 2061 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834574 74279.2 315.62 29.7864 3 0.00906372 304.3 1 temp/skin_05_120_OF.mzML2061 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010133612 1845 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834553 105380.0 284.796 42.7678 2 0.0196838 460.269 1 temp/skin_04_480_OF.mzML1845 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010148019 1885 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834523 116541.0 293.559 0.101627 6 3.05176e-05 300.29 1 temp/skin_04_30_UB.mzML1885 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013644959 1022 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.834508 74447.7 150.855 2.12404 5 0.000671387 316.09 1 temp/bld_plt1_blk_01.mzML1022 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00003138424 2047 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834473 88186.9 315.045 29.5858 3 0.00900269 304.3 1 temp/skin_04_240_FH.mzML2047 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013655151 220 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.834468 59490.6 33.5777 2.53132 5 0.000595093 235.093 1 temp/bld_plt2_01_1440_1.mzML220 1 CCMSLIB00010150325 2396 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834461 121767.0 372.681 0.280574 8 9.15527e-05 326.305 1 temp/skin_09_0_UB.mzML2396 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00010144920 1850 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834444 38798.1 287.765 0.0958767 3 3.05176e-05 318.3 1 temp/skin_02_0_FH.mzML1850 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00010133612 1818 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834442 226025.0 284.457 43.2982 2 0.019928 460.269 1 temp/skin_10_0_FH.mzML1818 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006674961 1320 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834442 3117690.0 204.974 81.5639 3 0.0155029 190.087 1 temp/bld_plt2_07_90_1.mzML1320 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00004694538 441 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834377 44634.4 67.556 63.6846 5 0.0130615 205.084 1 temp/skin_05_720_OF.mzML441 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003136870 2257 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834349 89573.8 345.11 0.215472 9 6.10352e-05 283.263 1 temp/skin_11_0_UB.mzML2257 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005746713 1102 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83433 223680.0 170.306 0.420144 5 0.000152588 363.18 1 temp/skin_03_30_UB.mzML1102 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010152594 2177 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834315 263043.0 339.883 0.437279 2 0.00012207 279.159 1 temp/skin_10_360_UB.mzML2177 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83431 604795.0 16.6361 0.194694 7 4.57764e-05 235.119 1 temp/skin_03_90_UB.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010145118 1181 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834292 71288.9 182.593 1.66593 3 0.000488281 293.098 1 temp/bld_plt2_02_30_1.mzML1181 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000205903 153 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834278 31860.1 22.9401 1.0129 4 0.000244141 241.031 1 temp/bld_plt1_02_600_1.mzML153 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00005731255 1903 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83426 45603.1 292.404 2.06165 7 0.000579834 281.248 1 temp/skin_05_1440_UB.mzML1903 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135259 2854 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834248 60573.7 452.187 5.81049 2 0.0012207 210.087 1 temp/derm_000092374.mzML2854 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1764 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834243 35240.0 276.524 0.728845 3 0.000213623 293.098 1 temp/bld_plt2_09_30_1.mzML1764 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005884957 179 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834241 73281.0 27.1474 85.7591 5 0.0157013 183.102 1 temp/skin_01_90_OF.mzML179 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006681219 300 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834241 24667.9 45.5945 0.261401 6 4.57764e-05 175.119 1 temp/skin_05_120_OF.mzML300 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013643816 1181 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.834238 387957.0 181.718 1.62817 6 0.000457764 281.153 1 temp/skin_05_240_UB.mzML1181 1 CCMSLIB00013647550 2184 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83423 11443600.0 342.331 0.367316 4 0.00012207 332.331 1 temp/derm_000092447.mzML2184 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00005738623 2684 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834226 47806.1 428.279 0.98362 6 0.000274658 279.232 1 temp/bld_plt2_04_720_1.mzML2684 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005884957 786 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834219 133489.0 120.678 85.7591 7 0.0157013 183.102 1 temp/derm_000092419.mzML786 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010145118 1018 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83421 53615.4 152.38 0.728845 3 0.000213623 293.098 1 temp/bld_plt1_blk_03.mzML1018 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435563 1397 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834204 111039.0 214.139 1.8427 13 0.00088501 480.278 1 temp/derm_000092427.mzML1397 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 480.279 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 480.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435563 CCMSLIB00010129864 2051 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834202 49863.6 319.007 0.296057 4 0.00012207 412.321 1 temp/skin_02_60_OF.mzML2051 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00000567955 2355 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834159 34446.1 364.928 1.51911 7 0.000427246 281.247 1 temp/skin_04_120_FH.mzML2355 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006674961 1315 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834156 1972630.0 205.777 81.4033 3 0.0154724 190.086 1 temp/bld_plt1_trep_07_120_T3.mzML1315 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003135796 1005 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834141 33474.0 154.754 0.337793 3 9.15527e-05 271.032 1 temp/bld_plt2_09_480_1.mzML1005 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010135391 178 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834115 75128.6 26.5935 0.592176 6 0.00012207 206.139 1 temp/skin_04_120_OF.mzML178 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00003136870 2653 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834114 41037.9 413.366 0.430943 8 0.00012207 283.263 1 temp/skin_04_1440_OF.mzML2653 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010149160 2093 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834108 101448.0 324.309 0.609876 6 0.000366211 600.469 1 temp/skin_02_1440_OF.mzML2093 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010133612 1865 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834097 283672.0 284.63 42.5688 2 0.0195923 460.269 1 temp/skin_11_0_UB.mzML1865 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013655184 911 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.834093 143665.0 145.268 1.11775 5 0.000305176 273.027 1 temp/skin_08_90_FH.mzML911 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 1.0 3.0 Positive PRIVATE-USER 273.027 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655184 CCMSLIB00013655151 311 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.834088 35237.5 47.8157 3.11547 6 0.000732422 235.093 1 temp/bld_plt1_trep_10_120_T3.mzML311 1 CCMSLIB00010133612 1840 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83408 167645.0 283.819 42.9004 2 0.0197449 460.269 1 temp/skin_02_720_FH.mzML1840 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003139605 196 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834067 28548.6 29.5694 0.337077 7 6.10352e-05 181.072 1 temp/bld_plt2_08_480_1.mzML196 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00006674961 1320 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834065 317587.0 205.137 81.885 3 0.015564 190.087 1 temp/bld_plt1_11_480_1.mzML1320 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003135259 2762 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834059 37936.3 429.062 7.19048 2 0.00151062 210.088 1 temp/skin_02_60_UB.mzML2762 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006366743 488 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834054 35479.7 77.0605 12.6855 4 0.00369263 291.086 1 temp/skin_08_1440_UB.mzML488 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013643816 1178 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.834033 268096.0 182.093 2.27943 6 0.000640869 281.153 1 temp/skin_07_720_OF.mzML1178 1 CCMSLIB00004694538 431 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.834011 44461.9 65.8506 63.8334 4 0.013092 205.084 1 temp/skin_11_240_OF.mzML431 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003135259 2795 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833999 51060.7 441.314 6.82733 2 0.00143433 210.087 1 temp/derm_000092414.mzML2795 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2269 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833973 185024.0 346.166 0.323208 10 9.15527e-05 283.263 1 temp/skin_03_0_UB.mzML2269 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006674961 1310 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833946 249040.0 205.834 81.1625 3 0.0154266 190.086 1 temp/bld_plt1_10_360_1.mzML1310 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005730098 1325 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833942 53681.8 205.87 0.11913 2 3.05176e-05 256.17 1 temp/bld_plt1_10_600_1.mzML1325 1 Massbank:EQ335202 Diphenhydramine|2-benzhydryloxy-N,N-dimethylethanamine ESI Hybrid FT Isolated Massbank Massbank M+H 256.17 0.0 1.0 147-24-0 CN(C)CCOC(C1=CC=CC=C1)C2=CC=CC=C2 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 3.0 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:CCMSLIB00005730098 CCMSLIB00010145118 205 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833878 75910.9 31.322 1.04121 3 0.000305176 293.098 1 temp/bld_plt2_blk_04.mzML205 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003138823 1523 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833841 73552.9 234.003 0.487985 11 0.000244141 500.304 1 temp/derm_000092448.mzML1523 1 Spectral Match to Tauroursodeoxycholic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 500.304 0.0 1.0 14605222 3.0 Positive GNPS-NIST14-MATCHES 500.304 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138823 CCMSLIB00005884957 347 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833837 97505.8 53.7007 72.5077 5 0.0132751 183.099 1 temp/skin_01_240_UB.mzML347 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010150835 302 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833833 82130.7 46.392 0.643109 3 0.000106812 166.086 1 temp/bld_plt2_trep_09_120_T3.mzML302 1 L-phenylalanine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 166.086 165.079 1.0 N[C@@H](Cc1ccccc1)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""" COLNVLDHVKWLRT-QMMMGPOBSA-N 3.0 Positive MCE-DRUG 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010150835 CCMSLIB00005738623 2425 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833825 52001.5 373.135 0.0 6 0.0 279.232 1 temp/skin_08_360_FH.mzML2425 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005731255 2248 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833785 172002.0 353.487 2.7127 7 0.000762939 281.248 1 temp/bld_plt2_07_720_1.mzML2248 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010114338 2521 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833774 28755.4 389.728 2.18597 7 0.000579834 265.252 1 temp/skin_02_360_FH.mzML2521 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013643816 1285 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.833733 289557.0 199.645 3.69051 6 0.0010376 281.154 1 temp/skin_05_480_OF.mzML1285 1 CCMSLIB00000223091 543 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833718 48311.6 81.7968 1.88712 4 0.000549316 291.086 1 temp/skin_03_480_OF.mzML543 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003136870 2240 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833717 109228.0 345.234 0.538679 10 0.000152588 283.263 1 temp/skin_04_360_UB.mzML2240 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006674961 1323 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833715 233115.0 204.932 82.1258 3 0.0156097 190.087 1 temp/bld_plt2_02_360_1.mzML1323 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003138556 2332 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833704 41184.2 364.128 2.64231 5 0.000793457 300.29 1 temp/skin_04_60_OF.mzML2332 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00000567955 1891 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833692 26738.9 292.825 1.62762 7 0.000457764 281.247 1 temp/skin_05_30_UB.mzML1891 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643816 1307 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.833685 275028.0 200.433 2.82216 5 0.000793457 281.154 1 temp/skin_09_720_OF.mzML1307 1 CCMSLIB00006674961 1320 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833631 2423390.0 205.638 80.6808 3 0.0153351 190.086 1 temp/bld_plt1_07_120_1.mzML1320 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00013643816 1186 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.833623 244794.0 181.762 1.19399 6 0.000335693 281.153 1 temp/skin_09_90_FH.mzML1186 1 CCMSLIB00013643816 1186 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.833599 240472.0 181.85 2.71361 7 0.000762939 281.154 1 temp/skin_11_90_UB.mzML1186 1 CCMSLIB00006679654 117 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833596 804432.0 17.2984 3.29437 4 0.000534058 162.113 1 temp/skin_01_360_UB.mzML117 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00010143128 2607 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833576 244299.0 397.52 1.08111 5 0.000305176 282.279 1 temp/skin_11_480_UB.mzML2607 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00010133244 112 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83357 566337.0 16.8086 0.454287 7 0.000106812 235.119 1 temp/skin_03_720_UB.mzML112 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003136870 2691 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83357 31814.6 414.816 0.215472 8 6.10352e-05 283.263 1 temp/skin_04_120_OF.mzML2691 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005736064 1905 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833551 71135.2 292.243 1.62762 10 0.000457764 281.247 1 temp/skin_11_90_UB.mzML1905 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013643816 1269 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.833547 462743.0 199.152 3.36488 6 0.000946045 281.154 1 temp/skin_07_1440_FH.mzML1269 1 CCMSLIB00010145118 920 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833504 49779.9 137.142 0.520604 3 0.000152588 293.098 1 temp/bld_plt1_blk_03.mzML920 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00004694538 444 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833481 36777.2 67.7214 63.9078 4 0.0131073 205.084 1 temp/skin_11_600_UB.mzML444 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00000567923 2117 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833477 100812.0 329.053 1.08508 10 0.000305176 281.247 1 temp/skin_08_480_OF.mzML2117 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010133612 1824 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833471 159562.0 285.097 43.2319 2 0.0198975 460.269 1 temp/skin_09_1440_UB.mzML1824 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1840 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833464 254896.0 284.266 43.3645 2 0.0199585 460.269 1 temp/skin_05_60_FH.mzML1840 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643816 1298 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.833444 517846.0 199.358 2.06234 6 0.000579834 281.153 1 temp/skin_11_360_FH.mzML1298 1 CCMSLIB00005738623 1977 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833438 50707.3 311.739 0.437164 6 0.00012207 279.232 1 temp/bld_plt1_03_480_1.mzML1977 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651275 1548 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.833438 45690.9 237.739 2.78012 6 0.00050354 181.122 1 temp/skin_05_90_OF.mzML1548 1 CCMSLIB00006367396 871 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833438 33186.3 137.415 12.1613 3 0.00354004 291.086 1 temp/skin_01_90_OF.mzML871 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013643816 1309 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.833412 560421.0 199.073 3.58197 6 0.00100708 281.154 1 temp/skin_05_240_OF.mzML1309 1 CCMSLIB00000567955 2273 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833374 57021.2 351.881 2.60419 6 0.000732422 281.248 1 temp/skin_10_120_FH.mzML2273 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643816 1194 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.833369 398064.0 181.601 2.71361 7 0.000762939 281.154 1 temp/skin_11_120_OF.mzML1194 1 CCMSLIB00003135259 2729 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833358 31713.3 431.659 6.89996 2 0.00144958 210.087 1 temp/skin_07_120_FH.mzML2729 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2225 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833321 68228.7 343.902 0.107736 10 3.05176e-05 283.263 1 temp/skin_09_30_OF.mzML2225 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136615 1607 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83331 141919.0 253.353 0.944915 13 0.000335693 355.263 1 temp/derm_000092430.mzML1607 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 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00013651275 1548 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.8333 31197.3 240.532 1.26369 6 0.000228882 181.122 1 temp/skin_09_1440_FH.mzML1548 1 CCMSLIB00006366412 432 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833299 32199.3 67.0433 12.2662 3 0.00357056 291.086 1 temp/skin_04_600_OF.mzML432 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00003135932 858 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833283 101123.0 135.031 3.08341 6 0.000564575 183.102 1 temp/skin_05_60_UB.mzML858 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006121034 159 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833264 38003.8 23.922 1.60548 7 0.000335693 209.092 1 temp/bld_plt1_11_480_1.mzML159 1 L-Kynurenine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 209.092 0.0 1.0 c1ccc(c(c1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 209.092 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121034 CCMSLIB00005746713 1097 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83325 177340.0 170.392 0.588202 5 0.000213623 363.18 1 temp/skin_10_720_OF.mzML1097 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00005435780 205 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833236 60476.5 31.3583 3.19628 6 0.00100708 315.08 1 temp/bld_plt2_09_30_1.mzML205 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135259 2782 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833234 36374.8 428.319 6.7547 3 0.00141907 210.087 1 temp/skin_11_720_UB.mzML2782 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2784 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833196 32511.6 436.598 6.60944 2 0.00138855 210.087 1 temp/skin_10_720_OF.mzML2784 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 1924 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833185 177162.0 294.06 2.27867 9 0.000640869 281.248 1 temp/skin_03_600_FH.mzML1924 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010114338 2164 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833165 18975.8 343.046 0.0 6 0.0 265.253 1 temp/bld_plt1_05_480_1.mzML2164 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005883630 142 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83315 120623.0 21.495 1.80539 5 0.000305176 169.036 1 temp/bld_plt1_08_600_1.mzML142 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00013645344 1524 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.833145 51723.2 237.073 85.0111 6 0.0153961 181.122 1 temp/skin_08_120_OF.mzML1524 1 CCMSLIB00003134732 2371 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833108 61057.5 365.025 2.03255 4 0.000610352 300.29 1 temp/skin_07_240_UB.mzML2371 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 1.0 544310 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) 3.0 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 CCMSLIB00003135932 1862 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833097 50420.3 287.833 3.83343 6 0.000701904 183.102 1 temp/skin_05_60_FH.mzML1862 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2598 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833089 60519.6 417.591 0.218582 7 6.10352e-05 279.232 1 temp/bld_plt1_01_120_1.mzML2598 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1170 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.833065 230711.0 182.124 2.82216 5 0.000793457 281.154 1 temp/skin_07_0_OF.mzML1170 1 CCMSLIB00003135259 2866 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83303 53174.8 456.525 7.55364 2 0.00158691 210.088 1 temp/bld_plt2_08_0_1.mzML2866 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133244 116 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83303 522488.0 16.8189 0.0648982 6 1.52588e-05 235.119 1 temp/skin_03_480_UB.mzML116 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003136399 146 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.833029 111257.0 21.8628 1.68944 10 306.077 307.084 2 temp/bld_plt2_09_0_1.mzML146 1 Spectral Match to Glutathione, oxidized from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+2H] 307.083 0.0 1.0 27025418 3.0 Positive GNPS-NIST14-MATCHES 307.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136399 CCMSLIB00005768424 1788 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832972 29219.7 276.856 1.49312 3 0.000427246 286.144 1 temp/skin_07_600_UB.mzML1788 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768424 CCMSLIB00006674961 1320 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832966 6782760.0 204.789 81.1625 3 0.0154266 190.086 1 temp/bld_plt2_05_120_1.mzML1320 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00000223089 905 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832958 64838.5 139.75 1.88712 5 0.000549316 291.086 1 temp/skin_08_720_UB.mzML905 1 Massbank:PR100262 (+)-Catechin|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 154-23-4 Oc(c3)c(O)cc(c3)[C@@H](O1)[C@@H](O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223089 CCMSLIB00006674961 1326 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83294 5621430.0 205.085 81.1625 3 0.0154266 190.086 1 temp/bld_plt2_05_0_1.mzML1326 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00006681690 276 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832931 50487.1 42.1094 0.0 5 0.0 176.103 1 temp/skin_05_0_OF.mzML276 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00003136956 1854 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832927 124019.0 289.22 3.65 2 0.00213623 585.271 1 temp/bld_plt2_07_720_1.mzML1854 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003136870 2637 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832926 50908.1 413.834 0.646415 9 0.000183105 283.263 1 temp/skin_01_600_FH.mzML2637 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643816 1306 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.832885 362313.0 200.064 3.14779 7 0.00088501 281.154 1 temp/skin_05_1440_FH.mzML1306 1 CCMSLIB00006709940 1956 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83288 96725.3 309.184 2.09602 2 0.000610352 291.196 1 temp/bld_plt2_10_90_1.mzML1956 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00006674961 1303 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83287 540283.0 204.781 81.4033 3 0.0154724 190.086 1 temp/bld_plt1_01_120_1.mzML1303 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00006679960 2216 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832848 81390.2 343.748 0.430943 12 0.00012207 283.263 1 temp/skin_09_240_OF.mzML2216 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003138468 1832 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832829 150020.0 288.88 0.854167 11 0.000305176 357.279 1 temp/bld_plt1_10_60_1.mzML1832 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1.0 474259 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00000567955 2248 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832821 64736.9 349.949 1.84464 9 0.000518799 281.248 1 temp/skin_02_120_FH.mzML2248 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006681219 303 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832804 35369.2 45.9328 0.0871338 5 1.52588e-05 175.119 1 temp/skin_04_60_UB.mzML303 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00005731255 2289 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832783 133174.0 350.667 1.84464 9 0.000518799 281.248 1 temp/skin_02_1440_UB.mzML2289 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00000567955 2247 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832754 177654.0 353.916 3.03823 8 0.000854492 281.248 1 temp/bld_plt2_08_60_1.mzML2247 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006674961 1320 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832738 5000980.0 205.254 80.8414 3 0.0153656 190.086 1 temp/bld_plt1_05_240_1.mzML1320 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00006674961 1313 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832695 1495270.0 204.472 81.0822 3 0.0154114 190.086 1 temp/bld_plt2_07_480_1.mzML1313 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00013654623 1030 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.832691 31055.6 160.154 3.26581 6 0.000976562 299.027 1 temp/bld_plt1_11_120_1.mzML1030 1 CCMSLIB00005738623 2067 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832673 77951.8 323.01 1.53008 6 0.000427246 279.232 1 temp/skin_01_720_FH.mzML2067 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010125664 2593 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832671 29728.7 411.401 0.575254 8 0.000152588 265.253 1 temp/bld_plt2_trep_09_120_T1.mzML2593 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00005435780 225 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832659 43986.1 34.3172 3.48685 4 0.00109863 315.08 1 temp/bld_plt1_trep_10_120_T2.mzML225 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010133612 1850 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832634 294272.0 283.647 43.0993 2 0.0198364 460.269 1 temp/derm_000092425.mzML1850 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013655151 417 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.832611 35066.3 64.0195 2.53132 6 0.000595093 235.093 1 temp/bld_plt1_trep_10_120_T1.mzML417 1 CCMSLIB00004694538 430 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8326 44530.9 66.1797 63.6846 4 0.0130615 205.084 1 temp/skin_03_120_UB.mzML430 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00010133612 1825 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832581 317334.0 283.73 42.9004 2 0.0197449 460.269 1 temp/skin_08_0_FH.mzML1825 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005774649 2179 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832569 307847.0 338.532 0.781972 5 0.000213623 273.185 1 temp/skin_02_480_UB.mzML2179 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00000567955 1902 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832543 61839.1 292.938 2.27867 8 0.000640869 281.248 1 temp/skin_05_120_FH.mzML1902 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010149160 2168 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832537 116380.0 331.355 0.50823 6 0.000305176 600.468 1 temp/skin_03_120_UB.mzML2168 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006674961 1321 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832535 7256920.0 206.051 80.9217 3 0.0153809 190.086 1 temp/bld_plt1_05_60_1.mzML1321 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005731255 1916 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8325 99554.2 292.001 2.17016 10 0.000610352 281.248 1 temp/skin_03_120_FH.mzML1916 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003136956 1854 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832476 154850.0 290.812 3.96285 3 0.00231934 585.271 1 temp/bld_plt2_08_1440_1.mzML1854 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00000223091 480 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832451 25302.2 74.3085 2.20164 4 0.000640869 291.086 1 temp/skin_02_600_UB.mzML480 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00005749721 1092 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832422 93771.7 171.24 0.420144 4 0.000152588 363.18 1 temp/skin_08_480_OF.mzML1092 1 Massbank:PR304010 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005749721 CCMSLIB00013645994 1473 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83242 25654.7 229.978 0.110086 6 3.05176e-05 277.216 1 temp/skin_09_30_UB.mzML1473 1 CCMSLIB00005731255 2220 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832418 111189.0 350.772 2.92972 6 0.000823975 281.248 1 temp/bld_plt2_07_0_1.mzML2220 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00004694538 443 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832415 36729.3 68.2265 63.9078 4 0.0131073 205.084 1 temp/skin_04_360_UB.mzML443 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00013643816 1313 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.832412 452697.0 199.687 3.25633 6 0.000915527 281.154 1 temp/skin_03_720_OF.mzML1313 1 CCMSLIB00006674961 1318 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832407 1096060.0 204.601 81.4836 3 0.0154877 190.086 1 temp/bld_plt1_trep_09_120_T3.mzML1318 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010133244 114 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832399 235014.0 17.192 0.0648982 6 1.52588e-05 235.119 1 temp/skin_03_1440_OF.mzML114 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00000205815 188 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832397 69824.2 28.5088 2.38869 2 0.000396729 166.086 1 temp/derm_000092414.mzML188 1 Massbank:CE000280 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205815 CCMSLIB00010130194 474 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832388 32023.5 73.3495 1.56236 2 0.000320435 205.097 1 temp/bld_plt2_04_720_1.mzML474 1 DL-Tryptophan ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 205.097 204.09 1.0 NC(Cc1c[nH]c2ccccc12)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)""" QIVBCDIJIAJPQS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00010130194 CCMSLIB00003136870 2223 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832375 131833.0 343.566 0.430943 10 0.00012207 283.263 1 temp/skin_07_600_UB.mzML2223 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000221371 101 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832365 509400.0 15.0187 2.84616 4 0.000427246 150.113 1 temp/skin_11_30_OF.mzML101 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006674961 1318 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832364 2556780.0 205.908 81.5639 3 0.0155029 190.087 1 temp/bld_plt1_trep_10_120_T1.mzML1318 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003139723 2501 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832338 45251.1 385.357 3.23649 3 0.00100708 311.165 1 temp/skin_08_360_FH.mzML2501 1 Spectral Match to Avobenzone from NIST14 LC-ESI qTof Isolated Data from Katrina Waters;Yoshihiro Kawaoka;Richard Smith;Thomas Metz;Ralph Baric Data deposited by alchemistmatt M+H 311.164 0.0 1.0 70356091 O=C(CC(c1ccc(OC)cc1)=O)c2ccc(C(C)(C)C)cc2 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 3.0 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:CCMSLIB00003139723 CCMSLIB00010118559 1275 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832309 237383.0 194.048 1.51605 6 0.000259399 171.102 1 temp/skin_11_480_FH.mzML1275 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00005733471 2260 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832283 109826.0 353.809 2.7127 5 0.000762939 281.248 1 temp/bld_plt2_09_240_1.mzML2260 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00006674961 1320 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832261 5477410.0 205.168 81.4033 3 0.0154724 190.086 1 temp/bld_plt1_05_600_1.mzML1320 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010133612 1858 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832247 241783.0 285.081 42.8341 2 0.0197144 460.269 1 temp/skin_09_720_OF.mzML1858 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005731255 1883 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832229 65020.9 292.408 2.17016 7 0.000610352 281.248 1 temp/skin_08_360_UB.mzML1883 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135796 993 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832227 32831.8 154.419 0.225195 3 6.10352e-05 271.032 1 temp/bld_plt1_11_1440_1.mzML993 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013643816 1172 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.832212 245323.0 182.325 2.38798 6 0.000671387 281.154 1 temp/skin_10_120_OF.mzML1172 1 CCMSLIB00005464207 99 ccms_peak/raw_data/skin_blank_19.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832172 116979.0 14.7057 8.04067 6 0.00163269 203.052 1 temp/skin_blank_19.mzML99 1 THEOPHYLLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 203.054 180.065 1.0 58-55-9 CN1C2=C(NC=N2)C(=O)N(C)C1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 1.0 Positive GNPS-MSMLS 203.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464207 CCMSLIB00010149160 2039 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832131 68046.7 309.882 0.101646 6 6.10352e-05 600.468 1 temp/skin_03_1440_FH.mzML2039 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00000223091 855 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832094 39115.3 137.509 2.20164 4 0.000640869 291.086 1 temp/skin_08_30_UB.mzML855 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003135259 3101 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.832091 30422.1 487.315 7.77153 2 0.00163269 210.088 1 temp/bld_plt2_trep_09_120_T2.mzML3101 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2771 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83206 44037.0 437.856 6.31891 2 0.00132751 210.087 1 temp/derm_000092373.mzML2771 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654623 1024 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83204 31136.5 159.607 2.85758 6 0.000854492 299.027 1 temp/bld_plt1_10_360_1.mzML1024 1 CCMSLIB00010145118 1359 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83203 54599.8 211.913 0.104121 3 3.05176e-05 293.098 1 temp/bld_plt2_07_480_1.mzML1359 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000567955 2365 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831996 78754.3 363.823 1.41061 9 0.000396729 281.247 1 temp/skin_03_1440_OF.mzML2365 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010114338 2703 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831978 23213.2 414.008 1.61071 7 0.000427246 265.253 1 temp/skin_03_0_UB.mzML2703 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010145118 91 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831947 101947.0 13.6258 1.66593 3 0.000488281 293.098 1 temp/bld_plt1_09_600_1.mzML91 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133612 1848 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831939 139438.0 283.905 41.7732 2 0.0192261 460.269 1 temp/skin_05_1440_UB.mzML1848 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010152594 2171 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831935 186100.0 340.757 0.327959 2 9.15527e-05 279.159 1 temp/skin_07_0_FH.mzML2171 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010152594 2199 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831913 265908.0 340.333 0.0 2 0.0 279.159 1 temp/skin_05_1440_OF.mzML2199 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006674961 1332 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831901 2419010.0 205.41 80.9217 3 0.0153809 190.086 1 temp/bld_plt2_07_720_1.mzML1332 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005738623 2049 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831857 84665.7 318.336 0.0 5 0.0 279.232 1 temp/skin_07_90_UB.mzML2049 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654623 1031 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.831836 34604.1 159.379 3.46992 6 0.0010376 299.027 1 temp/bld_plt2_07_480_1.mzML1031 1 CCMSLIB00000424785 398 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831832 102372.0 61.5081 6.23595 2 0.00112915 181.072 1 temp/bld_plt2_07_720_1.mzML398 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00005733471 1891 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831831 16163.3 293.051 2.27867 5 0.000640869 281.248 1 temp/skin_08_0_UB.mzML1891 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00003135932 1851 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831778 36760.4 285.813 3.66676 6 0.000671387 183.102 1 temp/skin_10_360_OF.mzML1851 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000577926 382 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831772 87342.7 59.1895 11.7978 3 0.00213623 181.072 1 temp/bld_plt2_09_720_1.mzML382 1 THEOPHYLLINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.07 180.065 0.0 58-55-9 2153 CN1C2=C(C(=O)N(C1=O)C)NC=N2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 1.0 Positive GNPS-EMBL-MCF 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577926 CCMSLIB00005884957 341 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831762 80123.9 52.8988 73.4245 5 0.013443 183.099 1 temp/skin_08_60_OF.mzML341 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006366412 349 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831749 27133.3 54.1818 11.2178 3 0.00326538 291.087 1 temp/skin_07_600_FH.mzML349 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00000210727 347 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831715 227711.0 52.2384 2.02075 4 0.000335693 166.123 1 temp/skin_07_360_OF.mzML347 1 Massbank:EA275810 Ephedrine|(1R,2S)-2-(methylamino)-1-phenyl-1-propanol ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.123 0.0 1.0 299-42-3 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 3.0 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:CCMSLIB00000210727 CCMSLIB00010102901 111 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831674 884069.0 16.1899 0.539221 4 0.000106812 198.085 1 temp/skin_09_360_OF.mzML111 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00006674961 1308 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831654 472974.0 205.243 81.4836 3 0.0154877 190.086 1 temp/bld_plt1_03_90_1.mzML1308 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003136870 2192 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831653 85654.6 342.982 0.323208 10 9.15527e-05 283.263 1 temp/skin_08_240_OF.mzML2192 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135498 1198 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831645 74391.7 182.049 1.04121 5 0.000305176 293.098 1 temp/bld_plt2_09_720_1.mzML1198 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00006366909 562 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831635 52628.3 87.6843 12.6855 5 0.00369263 291.086 1 temp/skin_05_600_FH.mzML562 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005738623 2374 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831633 77929.0 374.086 0.98362 6 0.000274658 279.232 1 temp/bld_plt2_07_720_1.mzML2374 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006674961 1328 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831625 1305320.0 205.136 81.9653 3 0.0155792 190.087 1 temp/bld_plt2_09_30_1.mzML1328 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00006366412 500 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831624 30755.2 77.3152 12.1613 3 0.00354004 291.086 1 temp/skin_04_0_UB.mzML500 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00000567955 1920 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831557 103478.0 297.447 1.08508 8 0.000305176 281.247 1 temp/skin_01_240_OF.mzML1920 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135774 1797 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831551 96775.5 276.466 2.34633 5 0.000671387 286.144 1 temp/skin_08_720_OF.mzML1797 1 Spectral Match to Piperine from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H 286.143 285.137 1.0 94622 C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 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+ 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135774 CCMSLIB00003135932 845 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831521 89959.9 134.482 2.8334 6 0.000518799 183.102 1 temp/skin_08_240_OF.mzML845 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136025 2114 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831513 48297.5 328.288 4.51294 3 0.00137329 304.3 1 temp/derm_000092448.mzML2114 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003135259 2555 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831481 26335.5 407.511 6.97259 2 0.00146484 210.087 1 temp/bld_plt1_05_60_1.mzML2555 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010114542 2610 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83146 35365.8 412.802 1.3702 5 0.000366211 267.268 1 temp/bld_plt2_05_360_1.mzML2610 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00003139384 134 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831457 89786.3 19.7349 0.847295 7 0.000167847 198.097 1 temp/skin_09_30_UB.mzML134 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00013655185 932 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.831456 34887.2 145.742 2.56141 7 0.000701904 274.031 1 temp/derm_000092379.mzML932 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00010152594 2229 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831453 394478.0 341.164 0.546598 2 0.000152588 279.159 1 temp/skin_03_120_OF.mzML2229 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010114338 2595 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831422 65516.0 413.711 0.575254 8 0.000152588 265.253 1 temp/bld_plt1_05_600_1.mzML2595 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013655151 316 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.831404 56958.6 48.6923 1.68755 6 0.000396729 235.092 1 temp/bld_plt1_07_600_1.mzML316 1 CCMSLIB00013643972 2560 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.831394 142086.0 397.305 0.652951 9 0.000427246 654.332 1 temp/derm_000092423.mzML2560 1 CCMSLIB00005435812 716 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831385 23088.9 111.714 4.53649 2 0.00088501 195.088 1 temp/bld_plt1_02_600_1.mzML716 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00003136025 2029 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83138 54821.1 316.291 2.60747 3 0.000793457 304.3 1 temp/skin_01_1440_UB.mzML2029 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010114338 2197 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831357 41784.0 344.888 0.575254 7 0.000152588 265.253 1 temp/skin_08_30_UB.mzML2197 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013643816 1168 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.831339 304072.0 182.455 2.06234 6 0.000579834 281.153 1 temp/skin_01_720_UB.mzML1168 1 CCMSLIB00005435515 1486 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831329 121663.0 232.097 1.63122 13 0.000701904 430.296 1 temp/bld_plt1_07_240_1.mzML1486 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00006367888 326 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831327 15186.2 49.4355 13.9436 2 0.00405884 291.086 1 temp/skin_11_600_OF.mzML326 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367888 CCMSLIB00005746713 1125 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831265 177354.0 170.755 0.0840288 5 3.05176e-05 363.18 1 temp/skin_03_90_UB.mzML1125 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010145118 1710 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831263 58917.8 256.657 0.832966 2 0.000244141 293.098 1 temp/bld_plt1_blk_02.mzML1710 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013655185 954 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83124 50916.7 146.738 2.33868 7 0.000640869 274.031 1 temp/bld_plt1_trep_09_120_T1.mzML954 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135294 1178 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831177 128575.0 179.055 3.74556 5 0.000640869 171.102 1 temp/derm_000092427.mzML1178 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135932 1662 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831153 48119.4 257.886 3.91676 6 0.000717163 183.102 1 temp/skin_08_360_UB.mzML1662 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003138424 2047 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831149 63946.4 312.978 28.984 3 0.00881958 304.3 1 temp/skin_03_120_OF.mzML2047 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00000222459 398 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831136 47025.2 62.517 4.31506 4 0.00088501 205.097 1 temp/skin_08_1440_OF.mzML398 1 Massbank:PB006082 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000222459 CCMSLIB00003136956 1839 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83113 107247.0 288.87 4.38 2 0.00256348 585.272 1 temp/bld_plt2_03_120_1.mzML1839 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013643816 1271 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.831125 192172.0 199.968 2.71361 5 0.000762939 281.154 1 temp/skin_07_0_FH.mzML1271 1 CCMSLIB00006674961 1305 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831116 2533360.0 205.684 81.2428 3 0.0154419 190.086 1 temp/bld_plt1_07_1440_1.mzML1305 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010114338 2680 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831113 19324.0 414.664 1.03546 6 0.000274658 265.253 1 temp/skin_04_480_UB.mzML2680 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003136870 2614 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831107 123159.0 414.606 1.5083 9 0.000427246 283.263 1 temp/bld_plt2_01_1440_1.mzML2614 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000567955 1883 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831107 50276.1 292.277 2.60419 9 0.000732422 281.248 1 temp/skin_07_600_OF.mzML1883 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006366909 908 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831097 58569.1 139.26 12.7904 5 0.00372314 291.086 1 temp/skin_09_90_FH.mzML908 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366909 CCMSLIB00005774649 2224 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831092 244731.0 339.399 0.781972 5 0.000213623 273.185 1 temp/skin_03_90_UB.mzML2224 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00010138900 1663 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831086 226746.0 257.764 0.677684 13 0.000305176 450.321 1 temp/derm_000092421.mzML1663 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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:CCMSLIB00010138900 CCMSLIB00013651275 1551 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.831073 26738.4 241.373 3.1171 6 0.000564575 181.122 1 temp/skin_02_120_FH.mzML1551 1 CCMSLIB00010133612 1844 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831047 98298.1 284.916 42.6352 2 0.0196228 460.269 1 temp/skin_05_60_OF.mzML1844 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005736064 2145 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.831 51886.2 328.618 2.38718 10 0.000671387 281.248 1 temp/skin_02_720_UB.mzML2145 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00010152594 2270 ccms_peak/raw_data/skin_blank_22.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830973 58444.6 338.613 0.0 3 0.0 279.159 1 temp/skin_blank_22.mzML2270 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013643816 1279 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.830965 256778.0 200.18 2.60507 6 0.000732422 281.154 1 temp/skin_02_90_FH.mzML1279 1 CCMSLIB00006682698 96 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830946 216808.0 14.4308 10.3077 5 0.00187683 182.079 1 temp/bld_plt2_07_720_1.mzML96 1 TYROSINE ESI qTof isolated MoNA MoNA:MoNA032608 M+H 182.081 0.0 1.0 C1=C(C=CC(=C1)O)C[C@@H](C(=O)O)N """InChI=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)/t8-/m0/s1""" 3.0 positive MONA 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00006682698 CCMSLIB00003135259 2864 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830924 41103.9 451.853 6.39154 2 0.00134277 210.087 1 temp/derm_000092415.mzML2864 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83084 318659.0 16.7226 0.0648982 8 1.52588e-05 235.119 1 temp/skin_03_240_OF.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135259 2883 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830832 52234.7 451.151 6.60944 2 0.00138855 210.087 1 temp/derm_000092448.mzML2883 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006674961 1306 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830818 1374610.0 205.998 81.3231 3 0.0154572 190.086 1 temp/bld_plt1_09_60_1.mzML1306 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010152594 2279 ccms_peak/raw_data/derm_condition2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830793 52547.1 337.716 0.10932 2 3.05176e-05 279.159 1 temp/derm_condition2.mzML2279 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013643816 1156 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83078 223553.0 181.777 2.38798 6 0.000671387 281.154 1 temp/skin_07_1440_UB.mzML1156 1 CCMSLIB00000568347 2546 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830769 46022.5 392.694 0.168507 4 6.10352e-05 362.211 1 temp/skin_04_1440_UB.mzML2546 1 MoNA:586455 [(2R)-2-ethylhexyl] 2-cyano-3,3-diphenylprop-2-enoate LC-ESI qTof Isolated MoNA MoNA M+H 362.211 361.204 1.0 CCCC[C@@H](CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 3.0 Positive MONA 362.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H30O2 FMJSMJQBSVNSBF-LJQANCHMSA-N FMJSMJQBSVNSBF Benzenoids Benzene and substituted derivatives Diphenylmethanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000568347 CCMSLIB00006674961 1320 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830765 350719.0 205.572 81.0822 3 0.0154114 190.086 1 temp/bld_plt1_01_360_1.mzML1320 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003138424 2160 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830764 38350.8 328.616 28.1817 3 0.00857544 304.3 1 temp/skin_11_480_OF.mzML2160 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005758428 881 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830752 48434.5 138.896 2.72584 4 0.000793457 291.086 1 temp/skin_07_480_FH.mzML881 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00006674961 1318 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830707 886997.0 206.039 81.4033 3 0.0154724 190.086 1 temp/bld_plt1_09_1440_1.mzML1318 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00000205815 294 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830702 95631.1 45.2387 2.29682 2 0.00038147 166.086 1 temp/bld_plt1_08_240_1.mzML294 1 Massbank:CE000280 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205815 CCMSLIB00003138468 1826 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83068 77785.8 288.974 0.0 11 0.0 357.279 1 temp/bld_plt1_10_120_1.mzML1826 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1.0 474259 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00003139085 132 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83068 47098.0 19.3438 3.55891 5 0.00128174 360.15 1 temp/skin_07_90_UB.mzML132 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00013651275 1569 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.830666 71191.9 240.346 2.35889 7 0.000427246 181.122 1 temp/skin_04_0_UB.mzML1569 1 CCMSLIB00003138447 2022 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830623 48612.9 313.538 6.81953 3 0.0020752 304.3 1 temp/skin_07_240_OF.mzML2022 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.302 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138447 CCMSLIB00006681219 400 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830615 29256.6 61.0897 0.174268 5 3.05176e-05 175.119 1 temp/skin_03_360_UB.mzML400 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00006678666 265 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830612 107651.0 41.2269 1.26476 4 0.000259399 205.097 1 temp/bld_plt1_02_600_1.mzML265 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00006674961 1333 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830609 633785.0 206.011 81.0019 3 0.0153961 190.086 1 temp/bld_plt1_01_720_1.mzML1333 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00000223089 897 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830599 46072.1 140.006 2.621 5 0.000762939 291.086 1 temp/skin_10_30_FH.mzML897 1 Massbank:PR100262 (+)-Catechin|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 154-23-4 Oc(c3)c(O)cc(c3)[C@@H](O1)[C@@H](O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223089 CCMSLIB00013643816 1159 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.830534 158662.0 181.616 0.9769 5 0.000274658 281.153 1 temp/skin_09_30_UB.mzML1159 1 CCMSLIB00005731255 2797 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830519 27011.9 446.301 2.49569 6 0.000701904 281.248 1 temp/bld_plt1_01_600_1.mzML2797 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013647550 2232 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.830513 851263.0 341.281 1.74475 3 0.000579834 332.331 1 temp/skin_11_1440_FH.mzML2232 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00003135259 2679 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830512 32413.1 423.647 7.11785 2 0.00149536 210.087 1 temp/bld_plt1_01_720_1.mzML2679 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006681690 292 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830507 41989.3 44.606 0.519882 4 9.15527e-05 176.103 1 temp/skin_04_360_UB.mzML292 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00010143128 2607 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830465 263578.0 397.346 0.540557 5 0.000152588 282.279 1 temp/skin_11_90_FH.mzML2607 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00013655185 986 ccms_peak/raw_data/skin_blank_26.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.830464 77253.2 146.123 1.89322 7 0.000518799 274.031 1 temp/skin_blank_26.mzML986 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135932 968 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.83046 120203.0 149.095 2.66673 6 0.000488281 183.101 1 temp/skin_04_360_UB.mzML968 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2258 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830438 109499.0 348.336 0.107736 10 3.05176e-05 283.263 1 temp/skin_02_360_FH.mzML2258 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643816 1165 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83043 290014.0 181.987 2.9307 6 0.000823975 281.154 1 temp/skin_08_60_FH.mzML1165 1 CCMSLIB00003135259 2716 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830425 31049.0 426.153 6.82733 2 0.00143433 210.087 1 temp/skin_07_480_OF.mzML2716 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1764 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830385 55899.6 269.816 3.83343 6 0.000701904 183.102 1 temp/skin_05_480_UB.mzML1764 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010145118 511 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830377 56418.5 76.694 1.14533 3 0.000335693 293.098 1 temp/bld_plt2_blk_03.mzML511 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1650 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830375 63721.0 255.35 3.83343 6 0.000701904 183.102 1 temp/skin_10_600_FH.mzML1650 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2180 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830374 72529.2 344.05 2.15472 10 0.000610352 283.264 1 temp/bld_plt2_09_30_1.mzML2180 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2704 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830371 30396.1 428.46 6.97259 2 0.00146484 210.087 1 temp/bld_plt2_03_60_1.mzML2704 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010125870 2604 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830362 35997.0 416.563 1.02765 5 0.000274658 267.268 1 temp/derm_000092379.mzML2604 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00003136765 2694 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830356 108552.0 411.073 0.430943 11 0.00012207 283.263 1 temp/skin_11_1440_UB.mzML2694 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003136025 2067 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830346 51852.2 315.488 3.71064 3 0.00112915 304.3 1 temp/skin_03_60_OF.mzML2067 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003135259 3031 ccms_peak/raw_data/derm_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830336 40355.2 450.896 6.46417 2 0.00135803 210.087 1 temp/derm_blk_04.mzML3031 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2664 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830335 37566.7 424.129 6.7547 2 0.00141907 210.087 1 temp/bld_plt1_05_240_1.mzML2664 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005767133 1940 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830311 44726.8 302.035 0.532858 2 0.00012207 229.086 1 temp/skin_05_60_UB.mzML1940 1 Massbank:LU075402 2-Hydroxy-4-methoxybenzophenone|Oxybenzone|(2-hydroxy-4-methoxyphenyl)-phenylmethanone ESI Hybrid FT Isolated Massbank Massbank M+H 229.086 0.0 1.0 131-57-7 COC1=CC=C(C(=O)C2=CC=CC=C2)C(O)=C1 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767133 CCMSLIB00013643816 1275 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.83029 245673.0 199.353 1.62817 5 0.000457764 281.153 1 temp/skin_09_90_UB.mzML1275 1 CCMSLIB00010145118 1650 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830285 38365.3 259.833 0.416483 2 0.00012207 293.098 1 temp/bld_plt2_05_120_1.mzML1650 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000567955 2238 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830282 60339.9 353.112 2.17016 6 0.000610352 281.248 1 temp/derm_000092383.mzML2238 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133612 1833 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830271 171542.0 284.491 42.8341 2 0.0197144 460.269 1 temp/skin_05_480_OF.mzML1833 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003138672 136 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830253 171928.0 19.7325 4.67886 5 0.000762939 163.06 1 temp/skin_08_120_OF.mzML136 1 Spectral Match to D-(+)-Mannose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 163.061 0.0 1.0 3458284 3.0 Positive GNPS-NIST14-MATCHES 163.061 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138672 CCMSLIB00003135932 1889 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830224 64922.6 285.556 4.41677 6 0.000808716 183.102 1 temp/skin_11_240_FH.mzML1889 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003138424 1978 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830223 40118.9 314.004 30.689 3 0.00933838 304.3 1 temp/bld_plt2_04_720_1.mzML1978 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005435515 1461 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830216 104467.0 232.43 0.921992 12 0.000396729 430.295 1 temp/bld_plt1_10_0_1.mzML1461 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00010133612 1841 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830209 207028.0 284.885 42.7678 2 0.0196838 460.269 1 temp/skin_10_1440_UB.mzML1841 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013650288 2515 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.8302 61373.9 389.637 1.368 5 0.000518799 379.238 1 temp/skin_05_90_OF.mzML2515 1 CCMSLIB00010133244 144 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830184 45820.7 21.2189 0.0 6 0.0 235.119 1 temp/skin_01_480_FH.mzML144 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135259 2865 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830174 37192.1 440.308 7.04522 2 0.0014801 210.087 1 temp/skin_03_60_UB.mzML2865 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005746713 1114 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830174 169063.0 171.637 0.588202 5 0.000213623 363.18 1 temp/skin_07_240_UB.mzML1114 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003136870 2225 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830168 138225.0 342.716 1.29283 10 0.000366211 283.263 1 temp/skin_08_720_UB.mzML2225 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005884957 347 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830167 96303.3 53.8155 72.8411 5 0.0133362 183.099 1 temp/skin_08_1440_OF.mzML347 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003136870 2247 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830164 133298.0 344.79 0.107736 10 3.05176e-05 283.263 1 temp/skin_11_90_UB.mzML2247 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 2258 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830108 152443.0 345.287 0.215472 10 6.10352e-05 283.263 1 temp/skin_05_90_UB.mzML2258 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2928 ccms_peak/raw_data/derm_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830091 35191.5 443.188 6.5368 2 0.00137329 210.087 1 temp/derm_blk_01.mzML2928 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006366412 893 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830086 29706.8 140.396 13.3146 3 0.00387573 291.086 1 temp/skin_09_60_OF.mzML893 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013654763 1391 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.830077 66430.9 213.472 1.12129 3 0.000305176 272.165 1 temp/bld_plt2_trep_10_120_T2.mzML1391 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003136870 2288 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830074 122707.0 344.608 2.26245 10 0.000640869 283.264 1 temp/bld_plt2_trep_07_120_T1.mzML2288 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010145118 1570 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830059 57123.8 246.153 0.208242 3 6.10352e-05 293.098 1 temp/bld_plt2_01_240_1.mzML1570 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830057 96872.5 21.2463 2.12016 2 0.000549316 259.093 1 temp/skin_10_1440_FH.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006674961 1339 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830053 2381510.0 204.599 80.8414 3 0.0153656 190.086 1 temp/bld_plt2_05_90_1.mzML1339 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010135642 1508 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830026 379630.0 236.336 0.406611 11 0.000183105 450.321 1 temp/derm_000092431.mzML1508 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00003135259 2762 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830019 39387.1 431.554 7.33575 2 0.00154114 210.088 1 temp/skin_08_120_UB.mzML2762 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005736064 1904 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.830011 107288.0 291.512 2.49569 9 0.000701904 281.248 1 temp/skin_11_60_UB.mzML1904 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00010148018 1911 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829983 75529.9 293.5 0.101627 5 3.05176e-05 300.29 1 temp/skin_09_0_FH.mzML1911 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148018 CCMSLIB00005738623 2067 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82998 81514.7 322.191 0.327873 6 9.15527e-05 279.232 1 temp/skin_10_90_UB.mzML2067 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005735992 1798 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829976 109817.0 274.057 46.384 2 0.0151672 327.008 1 temp/skin_03_0_UB.mzML1798 1 Massbank:EQ332002 Niclosamide|5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide ESI Hybrid FT Isolated Massbank Massbank M+H 326.993 0.0 1.0 50-65-7 C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O 1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) 3.0 Positive MASSBANK 326.993 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RJMUSRYZPJIFPJ-UHFFFAOYSA-N RJMUSRYZPJIFPJ Benzenoids Benzene and substituted derivatives Anilides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005735992 CCMSLIB00010135642 1649 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829965 165567.0 258.835 0.745453 10 0.000335693 450.322 1 temp/bld_plt1_07_240_1.mzML1649 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013650515 920 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.829961 115830.0 143.026 30.5136 5 0.0083313 273.027 1 temp/skin_04_720_OF.mzML920 1 CCMSLIB00003136870 2241 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829955 107654.0 343.543 1.07736 10 0.000305176 283.263 1 temp/skin_09_600_FH.mzML2241 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000221217 894 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829947 47410.7 138.355 2.20164 4 0.000640869 291.086 1 temp/skin_09_60_FH.mzML894 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010133612 1822 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829943 412442.0 284.083 42.7015 2 0.0196533 460.269 1 temp/derm_000092374.mzML1822 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005738623 2358 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829931 52998.7 373.613 0.327873 5 9.15527e-05 279.232 1 temp/bld_plt1_04_60_1.mzML2358 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435514 1507 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829923 127075.0 232.801 0.612658 11 0.000274658 448.306 1 temp/bld_plt2_05_360_1.mzML1507 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00006679960 2235 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829899 81240.0 343.6 1.29283 11 0.000366211 283.263 1 temp/skin_11_60_FH.mzML2235 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010145118 1179 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829889 69373.0 180.878 1.45769 3 0.000427246 293.098 1 temp/bld_plt2_trep_10_120_T1.mzML1179 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136765 2173 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82986 109708.0 342.734 1.72377 10 0.000488281 283.263 1 temp/bld_plt2_trep_09_120_T1.mzML2173 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010125664 2534 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829852 40009.4 390.016 1.84081 7 0.000488281 265.253 1 temp/skin_04_60_FH.mzML2534 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00005435780 204 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829848 52346.0 30.8744 3.00256 5 0.000946045 315.08 1 temp/bld_plt2_05_0_1.mzML204 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003136765 2166 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829811 74292.1 343.291 1.40057 10 0.000396729 283.263 1 temp/bld_plt1_05_240_1.mzML2166 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135259 2865 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82981 45314.2 451.637 6.5368 2 0.00137329 210.087 1 temp/derm_000092376.mzML2865 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2783 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829786 52078.7 438.217 6.46417 2 0.00135803 210.087 1 temp/derm_000092456.mzML2783 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005883630 143 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829778 88420.9 21.5329 1.1735 5 0.000198364 169.036 1 temp/bld_plt1_11_90_1.mzML143 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00013651007 1926 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.829755 40085.6 300.516 0.82696 7 0.000244141 295.226 1 temp/skin_02_360_UB.mzML1926 1 CCMSLIB00010133612 1926 ccms_peak/raw_data/condition_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829748 84935.7 282.393 41.9721 2 0.0193176 460.269 1 temp/condition_03.mzML1926 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005464864 1613 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829747 109555.0 254.231 0.163513 13 6.10352e-05 373.274 1 temp/bld_plt2_04_0_1.mzML1613 1 """(R)-4-((3R,5S,7R,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 M-2H2O+H 373.274 408.288 1.0 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""" 1.0 Positive BILELIB19 373.274 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:CCMSLIB00005464864 CCMSLIB00010152595 2198 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829724 467479.0 342.575 0.218639 2 6.10352e-05 279.159 1 temp/skin_10_60_UB.mzML2198 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152595 CCMSLIB00003136439 135 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829719 30084.2 19.8176 0.37547 5 0.00012207 325.113 1 temp/skin_07_600_FH.mzML135 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI qTof Isolated Data from PC Dorrestein Data deposited by daniel M+H-H2O 325.113 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 325.113 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:CCMSLIB00003136439 CCMSLIB00010149160 2167 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829699 74350.0 330.865 2.84609 6 0.00170898 600.466 1 temp/skin_05_90_UB.mzML2167 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010148019 1926 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829673 213161.0 293.301 0.508136 8 0.000152588 300.29 1 temp/skin_11_480_FH.mzML1926 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005464584 1342 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829656 88911.2 207.054 0.336081 12 0.00012207 363.217 1 temp/bld_plt1_trep_09_120_T2.mzML1342 1 CORTISOL ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 363.217 362.209 1.0 50-23-7 [H][C@@]12CC[C@@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 1.0 Positive GNPS-MSMLS 363.217 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464584 CCMSLIB00005776271 2213 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829646 222018.0 340.097 0.670262 7 0.000183105 273.185 1 temp/skin_03_1440_OF.mzML2213 1 Massbank:AU281706 17-alpha-Estradiol|Alfatradiol|(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 57-91-0 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-SFFUCWETSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776271 CCMSLIB00005746713 1101 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829633 211828.0 170.821 0.840288 5 0.000305176 363.18 1 temp/skin_04_480_OF.mzML1101 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00006674961 1319 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829631 2708650.0 205.618 80.8414 3 0.0153656 190.086 1 temp/bld_plt1_07_600_1.mzML1319 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003136870 2246 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829614 131661.0 348.375 0.0 10 0.0 283.263 1 temp/skin_02_600_FH.mzML2246 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006674961 1296 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829584 425176.0 205.037 81.7244 2 0.0155334 190.087 1 temp/bld_plt1_10_0_1.mzML1296 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00013643816 1165 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.829568 166394.0 181.861 2.38798 5 0.000671387 281.154 1 temp/skin_04_30_UB.mzML1165 1 CCMSLIB00003138468 1846 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829567 83865.9 288.897 0.0854167 11 3.05176e-05 357.279 1 temp/bld_plt2_01_480_1.mzML1846 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1.0 474259 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00005435562 1417 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829558 59263.2 214.397 3.49096 9 0.0017395 498.289 1 temp/derm_000092423.mzML1417 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 498.287 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 498.287 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435562 CCMSLIB00005758428 484 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82954 37274.2 76.7774 2.20164 4 0.000640869 291.086 1 temp/skin_02_480_FH.mzML484 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00006674961 1316 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829531 5127150.0 205.602 80.8414 3 0.0153656 190.086 1 temp/bld_plt1_05_480_1.mzML1316 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005746713 1106 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829518 195751.0 170.717 0.420144 5 0.000152588 363.18 1 temp/skin_04_1440_UB.mzML1106 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00000223091 495 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829505 41311.5 77.2385 2.0968 4 0.000610352 291.086 1 temp/skin_10_360_OF.mzML495 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013643816 1279 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.829427 225699.0 199.952 2.06234 5 0.000579834 281.153 1 temp/skin_02_0_FH.mzML1279 1 CCMSLIB00013655111 1821 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.82936 49509.2 281.302 1.2151 3 0.000335693 276.268 1 temp/derm_000092449.mzML1821 1 CCMSLIB00003135796 1000 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829354 29349.3 154.877 0.225195 3 6.10352e-05 271.032 1 temp/bld_plt1_07_600_1.mzML1000 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010145118 198 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829347 49381.4 30.226 1.24945 4 0.000366211 293.098 1 temp/bld_plt1_trep_07_120_T1.mzML198 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1167 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.829322 179915.0 182.337 3.25633 6 0.000915527 281.154 1 temp/skin_07_600_FH.mzML1167 1 CCMSLIB00005755632 484 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829293 34375.3 74.8256 3.64548 3 0.000747681 205.097 1 temp/bld_plt1_10_1440_1.mzML484 1 Massbank:PT100553 (S)-2-Amino-3-(3-indolyl)propionic acid|L-Trp|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid|3-beta-Indolylalanine|L-Tryptophane|L-alpha-Amino-3-indolepropionic Acid ESI qTof Isolated Massbank Massbank M+H 205.098 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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) 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00005755632 CCMSLIB00000567923 2565 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829268 45615.8 399.844 1.19359 9 0.000335693 281.247 1 temp/skin_04_30_UB.mzML2565 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00000221371 101 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829243 759737.0 14.8134 1.72803 4 0.000259399 150.113 1 temp/skin_07_30_FH.mzML101 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00013643816 1168 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.82923 200047.0 182.434 3.9076 7 0.00109863 281.154 1 temp/skin_08_120_OF.mzML1168 1 CCMSLIB00003135498 1176 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829218 88574.2 181.244 1.56181 5 0.000457764 293.098 1 temp/bld_plt2_09_0_1.mzML1176 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00003135259 2780 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829183 59117.0 440.221 7.11785 2 0.00149536 210.087 1 temp/derm_000092430.mzML2780 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005746713 1102 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829179 154739.0 170.716 0.0840288 5 3.05176e-05 363.18 1 temp/skin_02_600_UB.mzML1102 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00013654623 1047 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.829162 35749.7 160.942 3.98021 6 0.00119019 299.027 1 temp/bld_plt2_01_240_1.mzML1047 1 CCMSLIB00005736064 2823 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829138 134137.0 452.782 2.82121 9 0.000793457 281.248 1 temp/bld_plt2_03_720_1.mzML2823 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003136956 1855 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829134 84767.3 289.06 3.96285 2 0.00231934 585.271 1 temp/bld_plt2_trep_10_120_T3.mzML1855 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00000567955 2463 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829131 211823.0 393.196 2.60419 9 0.000732422 281.248 1 temp/bld_plt2_08_480_1.mzML2463 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567955 1870 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829078 98418.9 291.517 1.95315 8 0.000549316 281.248 1 temp/skin_07_1440_OF.mzML1870 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010138900 1637 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829075 107203.0 259.428 0.474379 12 0.000213623 450.322 1 temp/bld_plt2_09_480_1.mzML1637 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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:CCMSLIB00010138900 CCMSLIB00005746713 1096 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829062 116244.0 171.601 0.168058 4 6.10352e-05 363.18 1 temp/skin_08_120_FH.mzML1096 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010145118 1792 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829055 35379.4 280.219 0.520604 3 0.000152588 293.098 1 temp/bld_plt2_02_120_1.mzML1792 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006675278 147 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82902 105216.0 21.758 2.00237 2 0.000518799 259.093 1 temp/skin_04_720_FH.mzML147 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00000577929 368 ccms_peak/raw_data/derm_000092444.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.829015 44394.6 56.3792 12.945 4 0.00265503 205.097 1 temp/derm_000092444.mzML368 1 D-TRYPTOPHAN LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 205.1 204.09 0.0 153-94-6 9060 c1cccc2c1c(c[nH]2)C[C@@H](N)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 1.0 Positive GNPS-EMBL-MCF 205.1 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:CCMSLIB00000577929 CCMSLIB00010143128 2606 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82897 261139.0 397.679 0.108111 5 3.05176e-05 282.279 1 temp/skin_11_1440_UB.mzML2606 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00013655185 966 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.828939 42358.9 147.881 2.22732 7 0.000610352 274.031 1 temp/bld_plt2_10_240_1.mzML966 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135259 2845 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828937 45574.3 446.368 7.04522 2 0.0014801 210.087 1 temp/derm_000092380.mzML2845 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655151 319 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.828932 61241.5 50.2008 2.07698 6 0.000488281 235.092 1 temp/bld_plt1_09_1440_1.mzML319 1 CCMSLIB00013643816 1165 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.828929 324678.0 181.698 1.08544 6 0.000305176 281.153 1 temp/skin_10_720_FH.mzML1165 1 CCMSLIB00010118559 1278 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828898 164147.0 194.341 2.49703 6 0.000427246 171.102 1 temp/skin_05_240_OF.mzML1278 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00005877199 1224 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828878 69154.5 192.564 2.11612 2 0.00088501 418.223 1 temp/bld_plt1_09_60_1.mzML1224 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00010145118 1284 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828857 47175.4 199.969 1.24945 2 0.000366211 293.098 1 temp/bld_plt2_trep_07_120_T2.mzML1284 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010145118 1815 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828817 54806.3 287.125 0.312362 3 9.15527e-05 293.098 1 temp/bld_plt1_10_360_1.mzML1815 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435513 1442 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828768 308360.0 225.987 0.588996 16 0.000274658 466.316 1 temp/derm_000092431.mzML1442 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00003135932 1777 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828756 63044.4 268.979 3.50009 6 0.000640869 183.102 1 temp/skin_11_1440_UB.mzML1777 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006674961 1333 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828744 980787.0 205.331 81.4033 3 0.0154724 190.086 1 temp/bld_plt2_08_1440_1.mzML1333 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010143128 2585 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828732 100913.0 396.924 0.0 5 0.0 282.279 1 temp/skin_11_240_UB.mzML2585 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00005774649 2225 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828722 432044.0 339.306 0.446841 5 0.00012207 273.185 1 temp/skin_03_0_UB.mzML2225 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003139005 199 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828687 28443.1 31.0247 0.337077 5 6.10352e-05 181.072 1 temp/bld_plt1_11_1440_1.mzML199 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00006674961 1326 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828673 697327.0 204.867 81.2428 3 0.0154419 190.086 1 temp/bld_plt1_09_360_1.mzML1326 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003135259 2799 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828671 60426.9 436.336 6.17365 2 0.001297 210.087 1 temp/derm_000092378.mzML2799 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136956 1809 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828662 109453.0 290.083 4.17143 2 0.00244141 585.271 1 temp/bld_plt1_02_480_1.mzML1809 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005758428 880 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828643 56143.5 138.185 2.30648 4 0.000671387 291.086 1 temp/skin_03_0_OF.mzML880 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00013654421 1264 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.828636 196549.0 196.141 54.8556 9 0.0155334 283.154 1 temp/skin_02_240_OF.mzML1264 1 CCMSLIB00006679654 121 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828614 544924.0 17.797 2.16487 4 0.000350952 162.112 1 temp/skin_02_360_UB.mzML121 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00010145054 127 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82861 81534.2 19.0085 0.358835 4 6.10352e-05 170.092 1 temp/bld_plt1_trep_09_120_T2.mzML127 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00006674961 1332 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828581 1816430.0 204.916 81.885 3 0.015564 190.087 1 temp/bld_plt2_trep_10_120_T1.mzML1332 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00013643816 1159 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.828573 236765.0 181.937 2.60507 6 0.000732422 281.154 1 temp/skin_10_360_UB.mzML1159 1 CCMSLIB00010114338 2689 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828547 54930.6 414.919 2.18597 8 0.000579834 265.252 1 temp/skin_04_1440_UB.mzML2689 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00000567955 1900 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828533 97538.2 291.537 2.60419 9 0.000732422 281.248 1 temp/skin_09_720_UB.mzML1900 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000223091 495 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828526 31458.2 75.6504 1.99196 4 0.000579834 291.086 1 temp/skin_11_600_UB.mzML495 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013655151 607 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.828494 25751.5 94.3324 2.3366 6 0.000549316 235.093 1 temp/bld_plt1_10_1440_1.mzML607 1 CCMSLIB00003135259 2667 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82846 27349.9 426.04 7.62627 2 0.00160217 210.088 1 temp/bld_plt2_08_360_1.mzML2667 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1816 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828444 46204.2 277.887 4.75012 6 0.000869751 183.102 1 temp/skin_02_1440_UB.mzML1816 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_blank_13.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828442 58619.2 15.9421 2.50757 2 0.000915527 365.106 1 temp/skin_blank_13.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00000221371 103 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828441 1687550.0 15.3061 2.74451 4 0.000411987 150.113 1 temp/skin_07_360_OF.mzML103 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005768424 1768 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82844 60446.1 275.459 0.853209 4 0.000244141 286.144 1 temp/skin_01_360_UB.mzML1768 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768424 CCMSLIB00010152451 2014 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828438 63879.2 313.049 0.300864 5 9.15527e-05 304.3 1 temp/skin_01_720_UB.mzML2014 1 Benzododecinium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 304.3 304.3 1.0 CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 """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""" CYDRXTMLKJDRQH-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 304.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze CYDRXTMLKJDRQH-UHFFFAOYSA-N CYDRXTMLKJDRQH Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152451 CCMSLIB00003137498 101 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828437 202182.0 15.0154 0.609937 8 0.000106812 175.119 1 temp/derm_000092386.mzML101 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00003136870 2667 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828387 122767.0 412.013 0.430943 10 0.00012207 283.263 1 temp/skin_02_720_FH.mzML2667 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010149160 2149 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828368 83185.9 330.985 0.609876 6 0.000366211 600.468 1 temp/skin_04_240_UB.mzML2149 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003139675 131 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828361 41040.5 19.3862 3.37924 5 0.00109863 325.113 1 temp/skin_05_240_FH.mzML131 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 1.0 57501 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139675 CCMSLIB00006674961 1333 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828357 562830.0 205.422 81.6442 3 0.0155182 190.087 1 temp/bld_plt2_11_60_1.mzML1333 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005884957 262 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828309 96428.9 40.9089 76.2581 6 0.0139618 183.1 1 temp/skin_01_360_OF.mzML262 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643816 1184 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.828289 204773.0 182.15 2.9307 7 0.000823975 281.154 1 temp/skin_04_360_UB.mzML1184 1 CCMSLIB00010133612 1885 ccms_peak/raw_data/derm_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828281 196626.0 283.477 43.4308 2 0.019989 460.269 1 temp/derm_blk_01.mzML1885 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000567955 2385 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828281 37925.8 364.479 1.41061 7 0.000396729 281.247 1 temp/skin_11_120_OF.mzML2385 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005435515 1474 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828271 95466.5 232.783 0.354612 13 0.000152588 430.295 1 temp/bld_plt1_10_1440_1.mzML1474 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00005463909 1850 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82827 212942.0 291.73 0.427083 12 0.000152588 357.279 1 temp/bld_plt1_01_360_1.mzML1850 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00005738623 2779 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828265 60357.5 442.215 0.546456 6 0.000152588 279.232 1 temp/bld_plt2_01_240_1.mzML2779 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1996 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828256 46727.8 307.256 4.41677 6 0.000808716 183.102 1 temp/skin_04_720_UB.mzML1996 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005746713 1100 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828215 170154.0 170.837 0.504173 5 0.000183105 363.18 1 temp/skin_08_30_OF.mzML1100 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00000567923 1913 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828211 153770.0 296.194 2.06165 11 0.000579834 281.248 1 temp/skin_09_240_UB.mzML1913 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013651275 1576 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.828208 64812.2 239.967 2.52738 7 0.000457764 181.122 1 temp/skin_04_90_UB.mzML1576 1 CCMSLIB00005767999 1788 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828207 26502.8 276.55 1.38646 2 0.000396729 286.144 1 temp/skin_02_480_OF.mzML1788 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767999 CCMSLIB00003135932 1804 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828192 45244.9 276.792 4.66678 6 0.000854492 183.102 1 temp/skin_09_360_OF.mzML1804 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 3121 ccms_peak/raw_data/diphen_calcurve_500ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828181 25072.9 461.491 6.24628 2 0.00131226 210.087 1 temp/diphen_calcurve_500ngmL_3.mzML3121 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655151 223 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.828176 52426.3 34.2462 2.53132 5 0.000595093 235.093 1 temp/bld_plt2_04_120_1.mzML223 1 CCMSLIB00000567955 1885 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828172 95993.8 291.302 1.62762 8 0.000457764 281.247 1 temp/skin_04_480_OF.mzML1885 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133612 1859 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828145 255539.0 285.067 42.8341 2 0.0197144 460.269 1 temp/skin_11_90_UB.mzML1859 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010130194 367 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828137 35604.2 55.7216 1.04157 2 0.000213623 205.097 1 temp/derm_000092453.mzML367 1 DL-Tryptophan ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 205.097 204.09 1.0 NC(Cc1c[nH]c2ccccc12)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)""" QIVBCDIJIAJPQS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00010130194 CCMSLIB00010145118 1737 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828135 54641.6 272.846 0.312362 2 9.15527e-05 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML1737 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005746713 1110 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828134 153144.0 170.818 1.00835 5 0.000366211 363.18 1 temp/skin_10_720_UB.mzML1110 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003135932 1745 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828124 43118.4 269.757 3.33341 6 0.000610352 183.102 1 temp/skin_10_1440_UB.mzML1745 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1180 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.828112 268618.0 182.707 2.71361 6 0.000762939 281.154 1 temp/skin_09_1440_OF.mzML1180 1 CCMSLIB00005774649 2170 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82809 397880.0 338.253 1.1171 5 0.000305176 273.185 1 temp/skin_02_360_UB.mzML2170 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003138424 2037 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82809 54632.5 313.293 29.7864 3 0.00906372 304.3 1 temp/skin_05_120_FH.mzML2037 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135259 2698 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828071 30017.1 429.103 8.06206 2 0.00169373 210.088 1 temp/bld_plt2_02_360_1.mzML2698 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010152594 2152 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828066 47362.7 339.504 5.46598 2 0.00152588 279.158 1 temp/bld_plt2_10_240_1.mzML2152 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135259 2753 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828063 65751.0 436.626 6.7547 2 0.00141907 210.087 1 temp/derm_000092384.mzML2753 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133244 147 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828056 41547.6 21.672 0.778778 6 0.000183105 235.119 1 temp/skin_11_360_FH.mzML147 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00006674961 1296 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828039 324464.0 205.787 81.4033 3 0.0154724 190.086 1 temp/bld_plt1_02_480_1.mzML1296 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003139536 1478 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828033 89656.2 232.49 1.24344 10 0.000579834 466.317 1 temp/bld_plt1_02_0_1.mzML1478 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00003135796 1006 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.828002 41712.5 155.919 0.112598 3 3.05176e-05 271.032 1 temp/bld_plt1_05_60_1.mzML1006 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000567955 2348 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827983 57665.9 364.971 2.38718 7 0.000671387 281.248 1 temp/skin_02_90_OF.mzML2348 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2769 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827964 43991.9 430.184 6.89996 2 0.00144958 210.087 1 temp/skin_10_480_OF.mzML2769 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642738 2185 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.827954 19010900.0 340.249 2.47939 4 0.000823975 332.331 1 temp/derm_000092448.mzML2185 1 CCMSLIB00010149160 2169 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827947 58399.0 331.114 1.42304 5 0.000854492 600.469 1 temp/skin_11_720_FH.mzML2169 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00000567955 2194 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827939 119365.0 351.196 3.03823 7 0.000854492 281.248 1 temp/bld_plt1_09_60_1.mzML2194 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 1639 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827928 43305.7 256.781 3.75009 6 0.000686646 183.102 1 temp/skin_10_0_FH.mzML1639 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003139522 152 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827927 31273.7 22.5799 2.92702 5 0.000579834 198.098 1 temp/bld_plt2_11_360_1.mzML152 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 1.0 492615 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139522 CCMSLIB00003135932 963 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82791 91220.8 151.166 2.66673 6 0.000488281 183.101 1 temp/skin_05_60_UB.mzML963 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000205815 258 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827897 163264.0 40.163 1.74558 2 0.000289917 166.086 1 temp/bld_plt1_11_1440_1.mzML258 1 Massbank:CE000280 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205815 CCMSLIB00003135259 2895 ccms_peak/raw_data/diphen_calcurve_blk_5.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82787 31526.7 429.775 6.82733 2 0.00143433 210.087 1 temp/diphen_calcurve_blk_5.mzML2895 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138424 1977 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827851 26913.2 315.09 30.4884 3 0.00927734 304.3 1 temp/bld_plt1_04_240_1.mzML1977 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013644959 1022 ccms_peak/raw_data/derm_blk_01.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.827845 48276.3 152.135 2.12404 4 0.000671387 316.09 1 temp/derm_blk_01.mzML1022 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00010149160 2119 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827837 280617.0 330.725 0.711522 7 0.000427246 600.468 1 temp/skin_07_480_FH.mzML2119 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135932 1768 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827801 57123.1 268.965 4.66678 6 0.000854492 183.102 1 temp/skin_03_90_FH.mzML1768 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006674961 1323 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827795 507000.0 205.676 81.5639 3 0.0155029 190.087 1 temp/bld_plt1_01_600_1.mzML1323 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00000567955 2133 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827788 55065.2 328.225 1.19359 9 0.000335693 281.247 1 temp/skin_03_240_FH.mzML2133 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006674961 1310 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827773 229149.0 204.869 82.2864 3 0.0156403 190.087 1 temp/bld_plt2_10_30_1.mzML1310 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003137598 1624 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827773 66114.3 252.957 0.515408 12 0.000183105 355.263 1 temp/derm_000092383.mzML1624 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 1.0 81254 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 3.0 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 CCMSLIB00010145118 1643 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827757 41531.3 256.929 0.416483 3 0.00012207 293.098 1 temp/bld_plt2_11_60_1.mzML1643 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005884958 346 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827747 79493.8 53.9818 72.9244 5 0.0133514 183.099 1 temp/skin_07_1440_UB.mzML346 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00013643816 1201 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.827744 245589.0 182.486 3.25633 6 0.000915527 281.154 1 temp/skin_03_90_UB.mzML1201 1 CCMSLIB00010125870 2628 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827737 57286.2 417.04 1.14183 5 0.000305176 267.268 1 temp/derm_000092383.mzML2628 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010133612 1810 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82773 177106.0 284.063 43.2319 2 0.0198975 460.269 1 temp/skin_08_30_UB.mzML1810 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000424785 391 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827716 70812.1 60.1532 5.98315 2 0.00108337 181.072 1 temp/bld_plt1_11_30_1.mzML391 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00005738623 2592 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827691 57047.5 414.694 0.874329 7 0.000244141 279.232 1 temp/bld_plt2_10_30_1.mzML2592 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006674961 1302 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827681 2673920.0 204.937 81.7244 3 0.0155334 190.087 1 temp/bld_plt2_07_240_1.mzML1302 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005774649 2186 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827675 214439.0 338.741 0.223421 5 6.10352e-05 273.185 1 temp/skin_10_30_UB.mzML2186 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00006674961 1333 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827657 802148.0 205.273 81.0822 3 0.0154114 190.086 1 temp/bld_plt2_04_90_1.mzML1333 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00006679657 98 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82765 668583.0 14.8325 0.782116 4 0.00012207 156.077 1 temp/bld_plt1_07_240_1.mzML98 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00013655151 319 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.827631 37529.7 49.9358 2.20679 5 0.000518799 235.093 1 temp/bld_plt1_01_60_1.mzML319 1 CCMSLIB00000221217 488 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827605 27695.9 75.2529 3.1452 3 0.000915527 291.086 1 temp/skin_03_30_OF.mzML488 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005736064 2860 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827587 107931.0 451.705 2.17016 9 0.000610352 281.248 1 temp/bld_plt2_01_30_1.mzML2860 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005463909 1835 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827557 198822.0 292.198 0.0854167 12 3.05176e-05 357.279 1 temp/bld_plt1_11_600_1.mzML1835 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00005463909 1843 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827489 75651.7 292.664 0.5125 11 0.000183105 357.279 1 temp/bld_plt1_11_120_1.mzML1843 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00010135391 192 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827464 102246.0 28.4125 0.37011 6 7.62939e-05 206.139 1 temp/skin_05_0_OF.mzML192 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00010133612 1827 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827451 165919.0 282.34 43.3645 2 0.0199585 460.269 1 temp/derm_000092412.mzML1827 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003136025 1994 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82745 30631.2 314.169 2.20632 3 0.000671387 304.3 1 temp/bld_plt2_03_120_1.mzML1994 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00006679960 2193 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827445 89434.1 343.264 0.323208 11 9.15527e-05 283.263 1 temp/skin_07_120_OF.mzML2193 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00000004474 1902 ccms_peak/raw_data/skin_blank_28.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827438 122262.0 283.636 3.79946 2 0.00323486 851.398 1 temp/skin_blank_28.mzML1902 1 Eplerenone LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 851.401 414.204 1.0 C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1 3.0 Positive GNPS-SELLECKCHEM-FDA-PART1 851.401 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H30O6 JUKPWJGBANNWMW-VWBFHTRKSA-N JUKPWJGBANNWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000004474 CCMSLIB00013643816 1272 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.827426 175065.0 199.885 2.49652 5 0.000701904 281.154 1 temp/skin_07_60_FH.mzML1272 1 CCMSLIB00010133612 1819 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827417 245561.0 284.706 43.4308 2 0.019989 460.269 1 temp/bld_plt1_02_90_1.mzML1819 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003138424 1986 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827411 38766.7 315.291 30.2878 3 0.00921631 304.3 1 temp/bld_plt2_09_480_1.mzML1986 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006119600 387 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827371 58776.9 60.1186 0.674153 3 0.00012207 181.072 1 temp/bld_plt1_11_90_1.mzML387 1 Theophylline - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1c2c(c(=O)n(c1=O)C)nc[nH]2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006119600 CCMSLIB00006366826 295 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827353 44813.8 43.9378 11.9516 5 0.003479 291.087 1 temp/skin_03_360_OF.mzML295 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00010149160 2163 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827344 80203.7 332.357 1.42304 6 0.000854492 600.467 1 temp/skin_03_720_FH.mzML2163 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005738623 2482 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827343 39977.0 395.96 0.765038 5 0.000213623 279.232 1 temp/bld_plt2_04_720_1.mzML2482 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136956 1861 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827338 93554.8 288.994 3.75428 2 0.00219727 585.271 1 temp/bld_plt1_trep_10_120_T2.mzML1861 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00000567955 2831 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827299 115660.0 449.225 2.92972 9 0.000823975 281.248 1 temp/bld_plt2_trep_09_120_T1.mzML2831 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010135642 1534 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827295 112624.0 237.181 0.135537 11 6.10352e-05 450.321 1 temp/derm_000092421.mzML1534 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00005774649 2194 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827273 182090.0 339.637 1.00539 5 0.000274658 273.185 1 temp/skin_10_1440_UB.mzML2194 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00006395077 1949 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827237 13391.3 306.3 6.87355 2 0.00216675 315.232 1 temp/bld_plt2_03_60_1.mzML1949 1 progesterone ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 315.23 314.225 1.0 O=C1C=C2CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1 InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3 1.0 Positive BMDMS-NP 315.23 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30O2 RJKFOVLPORLFTN-UHFFFAOYSA-N RJKFOVLPORLFTN Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006395077 CCMSLIB00013649586 2524 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.827184 129529.0 397.246 0.746228 8 0.000488281 654.332 1 temp/derm_000092456.mzML2524 1 CCMSLIB00003135259 3147 ccms_peak/raw_data/derm_condition1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827165 41319.6 468.062 6.24628 2 0.00131226 210.087 1 temp/derm_condition1.mzML3147 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651275 1555 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.827149 48843.7 240.192 2.1904 7 0.000396729 181.122 1 temp/skin_09_240_UB.mzML1555 1 CCMSLIB00006674961 1315 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827142 658759.0 205.045 80.9217 3 0.0153809 190.086 1 temp/bld_plt1_01_60_1.mzML1315 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005877199 1226 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827127 85842.0 191.845 2.18909 2 0.000915527 418.223 1 temp/bld_plt1_02_60_1.mzML1226 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00003135932 948 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827093 114214.0 148.891 3.41675 6 0.00062561 183.102 1 temp/skin_09_0_UB.mzML948 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655151 214 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.827043 59728.4 33.1843 2.53132 6 0.000595093 235.093 1 temp/bld_plt2_09_720_1.mzML214 1 CCMSLIB00013643816 1189 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.827022 407828.0 182.345 3.69051 6 0.0010376 281.154 1 temp/skin_03_120_UB.mzML1189 1 CCMSLIB00013643816 1296 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.827021 334671.0 200.049 2.27943 7 0.000640869 281.153 1 temp/skin_04_60_UB.mzML1296 1 CCMSLIB00010143128 2599 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82702 142826.0 398.224 0.216223 5 6.10352e-05 282.279 1 temp/skin_11_720_UB.mzML2599 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00010145118 26 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.827001 28555.5 4.18636 0.937087 2 0.000274658 293.098 1 temp/bld_plt1_04_60_1.mzML26 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005463906 1591 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826999 68583.3 253.874 0.490539 11 0.000183105 373.274 1 temp/bld_plt2_07_240_1.mzML1591 1 CHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 373.274 408.288 1.0 81-25-4 221493.0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[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 1.0 Positive GNPS-MSMLS 373.274 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:CCMSLIB00005463906 CCMSLIB00003135259 2863 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826973 38408.4 454.604 6.5368 2 0.00137329 210.087 1 temp/derm_000092383.mzML2863 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1479 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826956 44995.5 230.889 0.416483 2 0.00012207 293.098 1 temp/bld_plt2_07_0_1.mzML1479 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1980 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826955 35690.8 302.323 2.41673 6 0.000442505 183.101 1 temp/skin_11_30_UB.mzML1980 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136025 2052 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826945 55333.1 314.073 4.0115 3 0.0012207 304.3 1 temp/skin_03_240_OF.mzML2052 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010133612 1848 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826934 161010.0 284.471 42.5025 2 0.0195618 460.269 1 temp/skin_05_240_UB.mzML1848 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006679470 140 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826926 24582.6 21.2095 3.08284 3 0.000595093 193.035 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML140 1 CITRIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037043 M+H 193.034 0.0 1.0 C(C(=O)O)C(CC(=O)O)(C(=O)O)O """InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)""" 3.0 positive MONA 193.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N KRKNYBCHXYNGOX Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679470 CCMSLIB00006674961 1312 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826896 391811.0 204.765 81.6442 3 0.0155182 190.087 1 temp/bld_plt2_08_480_1.mzML1312 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00013643816 1281 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.826893 179789.0 200.119 1.84526 6 0.000518799 281.153 1 temp/skin_01_360_UB.mzML1281 1 CCMSLIB00000567955 1882 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826882 83932.1 291.469 2.06165 7 0.000579834 281.248 1 temp/skin_01_60_OF.mzML1882 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005884957 1939 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826865 41388.5 303.503 86.9259 6 0.0159149 183.102 1 temp/skin_07_90_FH.mzML1939 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010133612 1839 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826834 122948.0 285.6 43.033 2 0.0198059 460.269 1 temp/skin_09_60_OF.mzML1839 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135932 1771 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826831 50774.9 269.798 4.75012 6 0.000869751 183.102 1 temp/skin_09_90_OF_20200811221253.mzML1771 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005883946 447 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826829 37115.3 69.4647 64.4286 3 0.0132141 205.084 1 temp/skin_04_30_UB.mzML447 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003135932 970 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826818 135344.0 149.548 3.58342 6 0.000656128 183.102 1 temp/skin_05_720_UB.mzML970 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000424785 393 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826808 92152.3 61.5345 6.57303 2 0.00119019 181.072 1 temp/bld_plt2_02_720_1.mzML393 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00003136870 2200 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826804 104381.0 344.337 0.0 10 0.0 283.263 1 temp/skin_01_720_FH.mzML2200 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006674961 1346 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826784 714038.0 205.714 81.3231 3 0.0154572 190.086 1 temp/bld_plt2_09_720_1.mzML1346 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005738623 1797 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826764 46413.6 278.17 0.98362 7 0.000274658 279.232 1 temp/skin_10_1440_UB.mzML1797 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010133612 1833 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826754 235115.0 283.403 43.033 2 0.0198059 460.269 1 temp/skin_05_30_UB.mzML1833 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135932 1676 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826733 58847.4 258.169 4.33344 6 0.000793457 183.102 1 temp/skin_07_240_FH.mzML1676 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005736064 2120 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826715 79937.8 327.527 1.51911 10 0.000427246 281.247 1 temp/skin_07_600_UB.mzML2120 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00010151338 2499 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826702 147613.0 383.075 0.842958 5 0.000335693 398.233 1 temp/skin_05_90_UB.mzML2499 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00000567955 1874 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826672 53141.1 292.147 1.3021 8 0.000366211 281.247 1 temp/skin_02_60_OF.mzML1874 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643816 1165 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.826665 286196.0 182.181 3.58197 7 0.00100708 281.154 1 temp/skin_02_120_FH.mzML1165 1 CCMSLIB00010145118 301 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82666 45784.0 45.1111 0.520604 3 0.000152588 293.098 1 temp/bld_plt1_blk_04.mzML301 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654763 1389 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.826643 119104.0 214.076 1.90619 4 0.000518799 272.164 1 temp/skin_05_600_FH.mzML1389 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010114338 2240 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826639 39512.8 344.324 1.61071 8 0.000427246 265.253 1 temp/skin_05_30_OF.mzML2240 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003136765 2240 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826619 113745.0 342.0 0.861887 10 0.000244141 283.263 1 temp/skin_05_0_FH.mzML2240 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135259 2755 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826617 53993.3 434.327 7.77153 2 0.00163269 210.088 1 temp/bld_plt2_trep_09_120_T3.mzML2755 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005765733 950 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826606 19610.5 146.163 2.23 3 0.000473022 212.118 1 temp/bld_plt2_08_0_1.mzML950 1 Massbank:LU084502 1,3-Diphenylguanidine|1,2-diphenylguanidine ESI Hybrid FT Isolated Massbank Massbank M+H 212.118 0.0 1.0 102-06-7 N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) 3.0 Positive MASSBANK 212.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H13N3 OWRCNXZUPFZXOS-UHFFFAOYSA-N OWRCNXZUPFZXOS Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765733 CCMSLIB00013654764 1292 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.826601 144382.0 200.399 7.37243 3 0.00178528 242.154 1 temp/bld_plt2_05_120_1.mzML1292 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00013643816 1198 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.826599 238559.0 182.174 2.27943 6 0.000640869 281.153 1 temp/skin_03_600_OF.mzML1198 1 CCMSLIB00003135259 2838 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826596 30958.0 437.075 6.5368 2 0.00137329 210.087 1 temp/skin_01_600_OF.mzML2838 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 2674 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826583 27568.3 424.887 2.49569 7 0.000701904 281.248 1 temp/bld_plt1_03_480_1.mzML2674 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133612 1868 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826582 235627.0 284.457 42.8341 2 0.0197144 460.269 1 temp/skin_05_240_OF.mzML1868 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003134732 2316 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826561 92320.0 364.326 3.04882 4 0.000915527 300.29 1 temp/skin_07_120_FH.mzML2316 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 1.0 544310 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) 3.0 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 CCMSLIB00013654763 1379 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.826558 96424.9 214.027 0.784903 3 0.000213623 272.165 1 temp/bld_plt2_11_360_1.mzML1379 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00005746713 1127 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826545 147171.0 171.158 0.67223 5 0.000244141 363.18 1 temp/skin_03_90_FH.mzML1127 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00006675278 150 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826537 141437.0 21.9093 2.00237 3 0.000518799 259.093 1 temp/skin_09_480_UB.mzML150 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006674961 1317 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82652 2440760.0 205.831 80.44 3 0.0152893 190.086 1 temp/bld_plt1_11_1440_1.mzML1317 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010149160 2125 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826519 58902.6 331.211 1.21975 6 0.000732422 600.467 1 temp/skin_02_600_OF.mzML2125 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135259 2875 ccms_peak/raw_data/skin_blank_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826514 35811.4 430.87 6.46417 2 0.00135803 210.087 1 temp/skin_blank_04.mzML2875 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2762 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826505 26269.8 439.429 6.31891 2 0.00132751 210.087 1 temp/skin_08_90_FH.mzML2762 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 1862 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82648 58204.6 291.68 3.03823 8 0.000854492 281.248 1 temp/skin_07_90_FH.mzML1862 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 2356 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826471 40290.8 372.378 0.546456 6 0.000152588 279.232 1 temp/bld_plt2_01_480_1.mzML2356 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679518 268 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826422 112601.0 41.9199 1.04157 6 0.000213623 205.097 1 temp/bld_plt1_02_480_1.mzML268 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006679518 CCMSLIB00005435780 205 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826416 76051.5 31.7174 3.09942 6 0.000976562 315.08 1 temp/bld_plt1_11_90_1.mzML205 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010148019 1898 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82639 43385.7 295.102 0.406509 6 0.00012207 300.29 1 temp/derm_000092447.mzML1898 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013655151 313 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.826331 53655.5 48.7235 2.20679 6 0.000518799 235.093 1 temp/bld_plt1_11_480_1.mzML313 1 CCMSLIB00003137498 156 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826294 388816.0 22.7021 63.9562 7 0.0112 175.108 1 temp/skin_03_360_OF.mzML156 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00010145118 1849 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826293 36643.8 292.533 0.624725 3 0.000183105 293.098 1 temp/bld_plt1_05_60_1.mzML1849 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000221371 103 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826289 302173.0 15.3388 2.94781 4 0.000442505 150.113 1 temp/derm_000092428.mzML103 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006674961 1312 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826277 874844.0 205.651 81.8047 3 0.0155487 190.087 1 temp/bld_plt2_08_360_1.mzML1312 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005435780 198 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826254 77907.5 30.7376 2.22771 5 0.000701904 315.08 1 temp/bld_plt1_04_600_1.mzML198 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013651275 1561 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.826254 48787.9 240.437 2.69587 7 0.000488281 181.122 1 temp/skin_09_60_FH.mzML1561 1 CCMSLIB00003135796 1014 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826233 33568.6 155.153 0.225195 3 6.10352e-05 271.032 1 temp/bld_plt1_02_90_1.mzML1014 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135259 2893 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826225 45776.1 456.565 7.04522 2 0.0014801 210.087 1 temp/derm_000092414.mzML2893 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003139097 2476 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826223 69520.7 379.749 0.794566 5 0.000244141 307.263 1 temp/skin_11_60_UB.mzML2476 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 1.0 1783842 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- 3.0 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 CCMSLIB00013655151 314 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.826223 22639.0 48.4567 2.53132 5 0.000595093 235.093 1 temp/bld_plt2_trep_10_120_T1.mzML314 1 CCMSLIB00010114338 2233 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826197 35320.2 344.912 1.95586 7 0.000518799 265.252 1 temp/skin_05_90_FH.mzML2233 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003139700 2493 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826179 75346.9 385.514 0.980755 5 0.000305176 311.164 1 temp/skin_05_0_UB.mzML2493 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 1.0 70356091 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 3.0 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 CCMSLIB00006119602 398 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826144 69474.5 61.6812 0.421346 3 7.62939e-05 181.072 1 temp/bld_plt2_04_120_1.mzML398 1 Theophylline - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1c2c(c(=O)n(c1=O)C)nc[nH]2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006119602 CCMSLIB00005883750 150 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826141 26930.9 22.4204 2.65887 4 0.000640869 241.032 1 temp/bld_plt1_trep_10_120_T3.mzML150 1 CYSTINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 241.031 0.0 1.0 56-89-3 N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 1.0 Positive GNPS-LIBRARY 241.031 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12N2O4S2 LEVWYRKDKASIDU-IMJSIDKUSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883750 CCMSLIB00005883946 453 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826141 51932.2 68.8495 64.7262 5 0.0132751 205.084 1 temp/skin_03_360_OF.mzML453 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003138424 2177 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826114 38254.1 329.135 29.7864 3 0.00906372 304.3 1 temp/skin_11_30_FH.mzML2177 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005731255 2574 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826111 48019.1 412.787 4.0148 8 0.00112915 281.248 1 temp/bld_plt1_trep_10_120_T1.mzML2574 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005435780 301 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82611 40047.7 46.565 2.51828 4 0.000793457 315.08 1 temp/bld_plt1_09_120_1.mzML301 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005738623 2391 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826091 25215.1 372.329 0.327873 7 9.15527e-05 279.232 1 temp/skin_08_480_FH.mzML2391 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000205815 297 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82606 208526.0 45.6362 2.29682 2 0.00038147 166.086 1 temp/bld_plt1_05_480_1.mzML297 1 Massbank:CE000280 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205815 CCMSLIB00003136870 2164 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826047 57712.3 342.883 1.61604 9 0.000457764 283.263 1 temp/bld_plt2_02_1440_1.mzML2164 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000567955 2261 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826047 197564.0 353.858 3.25524 9 0.000915527 281.248 1 temp/bld_plt2_11_240_1.mzML2261 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 2767 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826021 54307.8 438.302 0.765038 6 0.000213623 279.232 1 temp/bld_plt1_02_90_1.mzML2767 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1161 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.826017 194479.0 181.632 2.38798 6 0.000671387 281.154 1 temp/skin_09_90_UB.mzML1161 1 CCMSLIB00005738623 2093 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.826013 128650.0 320.719 0.0 7 0.0 279.232 1 temp/skin_11_600_UB.mzML2093 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000567923 2494 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825965 71593.1 393.642 3.03823 9 0.000854492 281.248 1 temp/bld_plt1_11_0_1.mzML2494 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003135259 2970 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825953 24617.7 464.28 6.39154 2 0.00134277 210.087 1 temp/skin_08_120_UB.mzML2970 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 344 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825946 86743.2 53.5153 72.2577 5 0.0132294 183.099 1 temp/skin_01_0_UB.mzML344 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003136870 2233 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82594 115088.0 343.407 0.646415 10 0.000183105 283.263 1 temp/skin_10_360_FH.mzML2233 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006674961 1310 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825911 677996.0 205.254 81.2428 3 0.0154419 190.086 1 temp/bld_plt1_01_0_1.mzML1310 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010145118 1484 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825891 58437.5 233.405 0.520604 2 0.000152588 293.098 1 temp/bld_plt2_10_720_1.mzML1484 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435513 1453 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825876 830286.0 223.619 1.37432 18 0.000640869 466.317 1 temp/derm_000092447.mzML1453 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00010129864 2052 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825865 52187.5 314.86 1.92437 4 0.000793457 412.322 1 temp/skin_11_60_FH.mzML2052 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00005884957 310 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825855 111332.0 46.6067 72.8411 5 0.0133362 183.099 1 temp/skin_09_30_FH.mzML310 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005884957 348 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825801 82222.2 53.9922 72.6744 5 0.0133057 183.099 1 temp/skin_01_240_OF.mzML348 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010108593 257 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825799 192368.0 39.28 3.12368 4 0.000518799 166.087 1 temp/bld_plt2_03_120_1.mzML257 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010139352 1821 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825784 73213.7 284.709 1.02898 2 0.000427246 415.212 1 temp/bld_plt2_01_480_1.mzML1821 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00010145118 870 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82577 32104.7 130.672 0.728845 2 0.000213623 293.098 1 temp/bld_plt1_blk_05.mzML870 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000221670 118 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825766 42795.9 17.8373 0.433235 4 7.62939e-05 176.103 1 temp/derm_000092414.mzML118 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00004694538 448 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825765 50094.0 68.7736 63.9078 4 0.0131073 205.084 1 temp/skin_09_360_OF.mzML448 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00013654436 2248 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.825759 351499.0 342.849 42.5186 3 0.0141296 332.331 1 temp/skin_11_480_OF.mzML2248 1 CCMSLIB00010125870 2602 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825746 37512.6 414.164 1.82693 6 0.000488281 267.268 1 temp/bld_plt1_05_480_1.mzML2602 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00003135259 2713 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825736 35940.2 424.744 7.26312 2 0.00152588 210.088 1 temp/bld_plt2_trep_10_120_T1.mzML2713 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2081 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825735 91139.6 323.979 1.2022 7 0.000335693 279.232 1 temp/skin_02_360_UB.mzML2081 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010114338 2218 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825725 26777.8 345.023 1.49566 7 0.000396729 265.253 1 temp/skin_08_480_OF.mzML2218 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006674961 1324 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825725 351308.0 205.613 81.885 2 0.015564 190.087 1 temp/bld_plt1_07_240_1.mzML1324 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003136528 2434 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825714 35653.7 386.739 3.06053 8 0.000823975 269.227 1 temp/bld_plt2_02_360_1.mzML2434 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00006679595 413 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825695 55657.7 63.7118 1.17977 2 0.000213623 181.072 1 temp/bld_plt2_11_240_1.mzML413 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00003138424 1994 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825678 32850.3 313.578 29.8867 3 0.00909424 304.3 1 temp/bld_plt2_03_60_1.mzML1994 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00000567955 1882 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825631 120044.0 291.489 2.82121 9 0.000793457 281.248 1 temp/skin_08_30_OF.mzML1882 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567955 2237 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825572 58208.5 353.703 2.27867 6 0.000640869 281.248 1 temp/derm_000092384.mzML2237 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133612 1830 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825571 169319.0 283.81 41.9721 2 0.0193176 460.269 1 temp/skin_02_720_OF.mzML1830 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013645245 158 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.825555 854439.0 22.8597 2.90032 6 0.000823975 284.099 1 temp/skin_03_1440_UB.mzML158 1 CCMSLIB00006674961 1319 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825542 792311.0 205.758 81.7244 3 0.0155334 190.087 1 temp/bld_plt2_04_720_1.mzML1319 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00000567955 2154 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825535 60774.0 328.929 1.51911 8 0.000427246 281.247 1 temp/skin_03_360_UB.mzML2154 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136765 2205 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825532 121523.0 342.503 0.107736 11 3.05176e-05 283.263 1 temp/skin_02_480_UB.mzML2205 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010152594 2273 ccms_peak/raw_data/condition_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825508 36988.3 335.365 3.60755 2 0.00100708 279.158 1 temp/condition_02.mzML2273 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135259 2888 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825486 48940.6 452.396 6.68207 2 0.00140381 210.087 1 temp/derm_000092424.mzML2888 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006674961 1324 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82548 402128.0 204.035 81.8047 3 0.0155487 190.087 1 temp/bld_plt2_trep_09_120_T3.mzML1324 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010149160 2110 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82547 40129.2 330.789 2.13456 5 0.00128174 600.467 1 temp/skin_01_360_FH.mzML2110 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010145118 1818 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825461 49841.4 287.737 0.312362 3 9.15527e-05 293.098 1 temp/bld_plt1_08_30_1.mzML1818 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654849 2546 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.82545 47594.5 392.07 1.93129 3 0.000732422 379.238 1 temp/skin_05_360_OF.mzML2546 1 CCMSLIB00006367396 492 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82543 37164.5 75.0958 13.0 3 0.00378418 291.086 1 temp/skin_11_360_OF.mzML492 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00006367396 629 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825423 37675.2 100.309 11.8468 3 0.00344849 291.087 1 temp/skin_01_30_OF.mzML629 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003136956 2708 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825388 93418.2 432.437 2.19 3 0.00128174 585.27 1 temp/bld_plt1_10_360_1.mzML2708 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005776271 2175 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825377 250678.0 338.151 0.335131 7 9.15527e-05 273.185 1 temp/skin_10_0_UB.mzML2175 1 Massbank:AU281706 17-alpha-Estradiol|Alfatradiol|(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 57-91-0 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-SFFUCWETSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776271 CCMSLIB00003135259 2779 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825352 46018.5 430.035 6.82733 2 0.00143433 210.087 1 temp/derm_000092455.mzML2779 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006674961 1315 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82534 1050200.0 205.292 81.4836 3 0.0154877 190.086 1 temp/bld_plt1_08_600_1.mzML1315 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00013642738 2220 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.825336 1203110.0 347.264 3.12219 4 0.0010376 332.331 1 temp/derm_000092382.mzML2220 1 CCMSLIB00005738623 2715 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825329 51309.6 433.563 0.765038 5 0.000213623 279.232 1 temp/bld_plt2_10_720_1.mzML2715 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2841 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82532 30726.4 439.623 6.97259 2 0.00146484 210.087 1 temp/skin_03_360_FH.mzML2841 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005731255 2233 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8253 121017.0 351.416 2.82121 6 0.000793457 281.248 1 temp/bld_plt2_05_360_1.mzML2233 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00000424785 394 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825281 82360.4 60.8479 6.40449 2 0.00115967 181.072 1 temp/bld_plt2_11_60_1.mzML394 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00003135259 2985 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825279 30144.2 466.404 6.82733 2 0.00143433 210.087 1 temp/derm_000092448.mzML2985 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1568 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825253 49918.9 244.789 0.104121 3 3.05176e-05 293.098 1 temp/bld_plt2_04_1440_1.mzML1568 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2647 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825237 34442.2 422.508 7.62627 2 0.00160217 210.088 1 temp/bld_plt1_08_30_1.mzML2647 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651275 1541 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.825215 38336.0 240.352 2.10615 7 0.00038147 181.122 1 temp/skin_09_90_UB.mzML1541 1 CCMSLIB00013643816 1175 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.825213 222538.0 182.034 2.71361 7 0.000762939 281.154 1 temp/skin_10_600_UB.mzML1175 1 CCMSLIB00006709940 1961 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8252 90157.7 309.114 1.88642 2 0.000549316 291.196 1 temp/bld_plt1_03_480_1.mzML1961 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00000567955 2343 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825197 67275.9 365.0 0.976573 9 0.000274658 281.247 1 temp/skin_02_360_UB.mzML2343 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003138966 1610 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825196 174616.0 242.872 1.69441 5 0.000289917 171.102 1 temp/skin_11_480_UB.mzML1610 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006674961 1327 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825163 1022800.0 205.113 82.2061 3 0.015625 190.087 1 temp/bld_plt2_09_0_1.mzML1327 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005435812 726 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82515 25854.0 111.729 5.00578 2 0.000976562 195.088 1 temp/bld_plt2_09_0_1.mzML726 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00005731255 2367 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825126 38282.5 363.149 2.60419 6 0.000732422 281.248 1 temp/skin_04_600_OF.mzML2367 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00006674961 1321 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825119 471243.0 206.021 80.7611 2 0.0153503 190.086 1 temp/bld_plt1_09_120_1.mzML1321 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00006674961 1332 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825118 220198.0 205.758 81.8047 2 0.0155487 190.087 1 temp/bld_plt1_11_0_1.mzML1332 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00006674961 1322 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825114 644866.0 205.502 81.3231 3 0.0154572 190.086 1 temp/bld_plt1_04_600_1.mzML1322 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005765733 935 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825083 22668.9 144.999 1.51064 3 0.000320435 212.118 1 temp/bld_plt1_01_60_1.mzML935 1 Massbank:LU084502 1,3-Diphenylguanidine|1,2-diphenylguanidine ESI Hybrid FT Isolated Massbank Massbank M+H 212.118 0.0 1.0 102-06-7 N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) 3.0 Positive MASSBANK 212.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H13N3 OWRCNXZUPFZXOS-UHFFFAOYSA-N OWRCNXZUPFZXOS Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765733 CCMSLIB00005738623 2116 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825033 102698.0 324.419 1.31149 7 0.000366211 279.232 1 temp/skin_11_360_FH.mzML2116 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006366412 583 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825031 21957.5 93.02 12.6855 3 0.00369263 291.086 1 temp/skin_10_0_FH.mzML583 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005736064 2841 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825025 49991.3 453.323 2.82121 9 0.000793457 281.248 1 temp/bld_plt1_05_600_1.mzML2841 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005759352 300 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825017 35534.5 45.1403 0.86647 4 0.000152588 176.103 1 temp/skin_09_720_UB.mzML300 1 Massbank:PT111890 delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|N5-Carbamoyl-L-ornithine|Sitrulline|L-Citrulline|Orn(carbamoyl)|Cit|(S)-2-Amino-5-ureidopentanoic acid|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI qTof Isolated Massbank Massbank M+H 176.103 0.0 1.0 372-75-8 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) 3.0 Positive MASSBANK 176.103 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:CCMSLIB00005759352 CCMSLIB00003135932 1676 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825004 86806.0 255.782 3.58342 6 0.000656128 183.102 1 temp/skin_03_600_FH.mzML1676 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654763 1375 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.825004 102669.0 213.857 1.56981 2 0.000427246 272.165 1 temp/bld_plt1_05_240_1.mzML1375 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003135796 995 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.825001 27995.3 153.958 0.225195 3 6.10352e-05 271.032 1 temp/bld_plt1_10_120_1.mzML995 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013655151 312 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.824985 39857.0 48.8924 2.01207 5 0.000473022 235.092 1 temp/bld_plt1_10_120_1.mzML312 1 CCMSLIB00003135735 1610 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824978 91339.5 254.653 0.944915 13 0.000335693 355.263 1 temp/bld_plt2_08_0_1.mzML1610 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-3H2O 355.263 408.288 1.0 81254 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 3.0 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:CCMSLIB00003135735 CCMSLIB00006674961 1341 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824969 273206.0 205.18 82.2061 3 0.015625 190.087 1 temp/bld_plt1_trep_10_120_T3.mzML1341 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003136870 2601 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824949 193619.0 413.981 1.5083 10 0.000427246 283.263 1 temp/bld_plt1_11_90_1.mzML2601 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010133612 1801 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824948 156154.0 284.709 43.4308 2 0.019989 460.269 1 temp/bld_plt2_08_09_1.mzML1801 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005884958 351 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824931 96194.4 54.4995 72.4244 5 0.0132599 183.099 1 temp/skin_01_120_OF.mzML351 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00005738623 1807 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824913 44341.2 277.473 0.109291 5 3.05176e-05 279.232 1 temp/skin_03_1440_OF.mzML1807 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136765 2030 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824901 83084.4 319.623 1.40057 11 0.000396729 283.263 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML2030 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013651275 1579 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.824894 48736.1 240.236 2.69587 7 0.000488281 181.122 1 temp/skin_09_30_FH.mzML1579 1 CCMSLIB00003135259 2729 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824874 29940.9 425.47 6.17365 2 0.001297 210.087 1 temp/skin_04_30_UB.mzML2729 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2367 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824862 48538.0 373.089 1.53008 6 0.000427246 279.232 1 temp/bld_plt1_11_0_1.mzML2367 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1306 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.824832 292460.0 200.08 3.36488 6 0.000946045 281.154 1 temp/skin_09_480_FH.mzML1306 1 CCMSLIB00003136493 186 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824812 32776.9 27.4245 1.33239 6 0.000274658 206.139 1 temp/skin_02_1440_OF.mzML186 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00003135259 2915 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824793 50734.9 458.917 7.9168 2 0.00166321 210.088 1 temp/bld_plt2_trep_10_120_T3.mzML2915 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2884 ccms_peak/raw_data/skin_blank_13.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824698 30944.3 430.98 7.26312 2 0.00152588 210.088 1 temp/skin_blank_13.mzML2884 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013645994 1839 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.824688 29079.8 286.058 0.550429 6 0.000152588 277.216 1 temp/skin_07_600_FH.mzML1839 1 CCMSLIB00010133612 1840 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824686 151004.0 283.861 42.9667 2 0.0197754 460.269 1 temp/derm_000092428.mzML1840 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005774649 2184 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824667 194359.0 339.164 0.893682 5 0.000244141 273.185 1 temp/skin_03_0_OF.mzML2184 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00010145118 1819 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824643 65135.5 287.344 0.520604 3 0.000152588 293.098 1 temp/bld_plt1_07_600_1.mzML1819 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654623 1039 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.824629 38577.8 159.647 3.16375 6 0.000946045 299.027 1 temp/bld_plt2_11_360_1.mzML1039 1 CCMSLIB00010152594 2204 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824597 231640.0 340.798 0.546598 2 0.000152588 279.159 1 temp/skin_10_1440_OF.mzML2204 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010114338 2216 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824591 37135.3 344.008 0.690305 7 0.000183105 265.253 1 temp/skin_08_60_OF.mzML2216 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135294 1278 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82459 169120.0 194.425 3.38884 6 0.000579834 171.102 1 temp/skin_11_120_OF.mzML1278 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00005774649 2219 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824586 172640.0 338.363 0.893682 5 0.000244141 273.185 1 temp/skin_03_360_OF.mzML2219 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003135259 2490 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824577 23434.2 398.785 7.33575 2 0.00154114 210.088 1 temp/bld_plt1_11_600_1.mzML2490 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006681219 199 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82453 172907.0 29.7129 0.0 5 0.0 175.119 1 temp/skin_04_0_FH.mzML199 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010129864 2020 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824524 44370.5 315.222 1.0362 4 0.000427246 412.321 1 temp/skin_07_480_FH.mzML2020 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00005746713 1082 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824485 151825.0 170.34 0.840288 5 0.000305176 363.18 1 temp/skin_01_240_UB.mzML1082 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010145118 716 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824459 46619.1 106.704 0.728845 2 0.000213623 293.098 1 temp/bld_plt1_blk_03.mzML716 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010125664 2515 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824449 26755.9 387.42 0.690305 7 0.000183105 265.253 1 temp/skin_09_30_FH.mzML2515 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00005884957 291 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824448 109245.0 44.7186 73.6745 5 0.0134888 183.099 1 temp/skin_05_1440_OF.mzML291 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005435780 295 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824446 75442.4 46.6181 2.32457 6 0.000732422 315.08 1 temp/bld_plt1_01_0_1.mzML295 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013651275 1564 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.824437 56126.4 240.316 2.78012 7 0.00050354 181.122 1 temp/skin_04_120_OF.mzML1564 1 CCMSLIB00013643816 1168 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.824435 185699.0 181.469 1.9538 6 0.000549316 281.153 1 temp/skin_07_480_UB.mzML1168 1 CCMSLIB00005738623 2363 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824383 47523.7 373.475 0.327873 7 9.15527e-05 279.232 1 temp/bld_plt1_02_90_1.mzML2363 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654763 1365 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.824381 113600.0 213.64 1.34555 3 0.000366211 272.165 1 temp/bld_plt1_03_360_1.mzML1365 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013655185 994 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.824366 39922.1 146.871 2.67278 7 0.000732422 274.031 1 temp/bld_plt2_blk_05.mzML994 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00010133612 1830 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824321 203659.0 284.932 42.4362 2 0.0195312 460.269 1 temp/skin_05_60_UB.mzML1830 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006674961 1339 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824313 457100.0 205.349 81.9653 3 0.0155792 190.087 1 temp/bld_plt2_11_240_1.mzML1339 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003135932 1850 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824306 47765.4 284.829 4.41677 6 0.000808716 183.102 1 temp/skin_08_720_UB.mzML1850 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435515 1475 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824304 87925.2 231.8 0.921992 13 0.000396729 430.295 1 temp/bld_plt1_10_60_1.mzML1475 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00010145118 1392 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824304 58455.8 213.141 0.104121 3 3.05176e-05 293.098 1 temp/bld_plt2_05_90_1.mzML1392 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010107223 1192 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824298 85502.5 182.1 0.484119 6 9.15527e-05 189.112 1 temp/skin_03_240_OF.mzML1192 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00003135259 2652 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824278 35033.3 420.786 7.33575 2 0.00154114 210.088 1 temp/bld_plt2_trep_09_120_T1.mzML2652 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1295 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.82426 193452.0 199.985 3.69051 6 0.0010376 281.154 1 temp/skin_09_120_FH.mzML1295 1 CCMSLIB00005883846 145 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824255 77438.5 21.7238 2.34646 6 0.000427246 182.081 1 temp/derm_000092455.mzML145 1 L-TYROSINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883846 CCMSLIB00010133612 1862 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824246 229251.0 284.479 42.7678 2 0.0196838 460.269 1 temp/skin_05_600_UB.mzML1862 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013651275 1569 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.824246 45578.0 240.972 1.76917 6 0.000320435 181.122 1 temp/skin_08_600_UB.mzML1569 1 CCMSLIB00010114542 2661 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824229 35398.9 418.423 1.02765 5 0.000274658 267.268 1 temp/derm_000092426.mzML2661 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00013651275 1551 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.82421 44554.2 240.978 1.51643 6 0.000274658 181.122 1 temp/skin_10_720_FH.mzML1551 1 CCMSLIB00010114542 2613 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824207 31034.3 413.192 1.25602 5 0.000335693 267.268 1 temp/bld_plt1_01_720_1.mzML2613 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00003135259 2945 ccms_peak/raw_data/derm_condition2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824162 42596.2 439.104 5.73786 2 0.00120544 210.087 1 temp/derm_condition2.mzML2945 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1363 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824162 67421.7 210.762 0.520604 3 0.000152588 293.098 1 temp/bld_plt2_07_720_1.mzML1363 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005884957 359 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82415 160258.0 54.3965 73.3411 5 0.0134277 183.099 1 temp/skin_03_480_UB.mzML359 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010133612 1857 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824149 54217.5 284.012 42.4362 2 0.0195312 460.269 1 temp/skin_11_1440_FH.mzML1857 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135932 1749 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824146 40668.8 272.655 4.2501 6 0.000778198 183.102 1 temp/skin_01_360_UB.mzML1749 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884957 353 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824132 99149.3 55.1832 72.4244 5 0.0132599 183.099 1 temp/skin_01_90_UB.mzML353 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005738623 2359 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82413 37364.2 373.704 1.42078 6 0.000396729 279.232 1 temp/bld_plt1_07_240_1.mzML2359 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1165 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.824115 198447.0 181.815 2.9307 6 0.000823975 281.154 1 temp/skin_08_1440_UB.mzML1165 1 CCMSLIB00013651275 1566 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.824112 39513.7 241.082 2.44313 7 0.000442505 181.122 1 temp/skin_08_720_UB.mzML1566 1 CCMSLIB00010145118 611 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824086 55702.9 91.2577 1.14533 4 0.000335693 293.098 1 temp/bld_plt2_blk_02.mzML611 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2592 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824085 27228.4 410.059 6.89996 2 0.00144958 210.087 1 temp/bld_plt1_07_30_1.mzML2592 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2612 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82408 46234.0 415.783 1.5083 8 0.000427246 283.263 1 temp/bld_plt1_05_480_1.mzML2612 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013654849 2541 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.82406 36311.3 392.353 3.21882 2 0.0012207 379.238 1 temp/skin_04_360_UB.mzML2541 1 CCMSLIB00005435780 109 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.824056 547610.0 16.5348 4.16485 11 0.00131226 315.08 1 temp/bld_plt1_11_90_1.mzML109 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013654623 1047 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.824015 46381.0 160.658 3.36787 7 0.00100708 299.027 1 temp/bld_plt2_08_60_1.mzML1047 1 CCMSLIB00006581639 2216 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823996 102150.0 344.631 0.861887 13 0.000244141 283.263 1 temp/skin_10_720_FH.mzML2216 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00005464198 218 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823941 49829.3 32.5595 0.926961 5 0.000167847 181.072 1 temp/skin_05_120_FH.mzML218 1 THEOBROMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 181.072 180.065 1.0 83-67-0 CN1C=NC2=C1C(=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)""" 1.0 Positive GNPS-MSMLS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464198 CCMSLIB00006674961 1314 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823921 585697.0 205.537 81.4836 3 0.0154877 190.086 1 temp/bld_plt1_10_60_1.mzML1314 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005746713 1099 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823918 157470.0 170.623 0.252086 5 9.15527e-05 363.18 1 temp/skin_10_240_FH.mzML1099 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00000567923 2141 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823916 31208.7 328.915 1.84464 8 0.000518799 281.248 1 temp/skin_05_360_UB.mzML2141 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013651275 1544 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.823886 62200.4 240.05 1.34794 7 0.000244141 181.122 1 temp/skin_04_30_UB.mzML1544 1 CCMSLIB00010145118 1616 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823882 53432.0 243.539 0.312362 3 9.15527e-05 293.098 1 temp/bld_plt1_blk_03.mzML1616 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003138764 1608 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823881 90012.1 254.677 1.07375 8 0.000457764 426.321 1 temp/bld_plt1_08_30_1.mzML1608 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from Dorrestein/Knight Data deposited by quinnr M+NH4 426.321 408.288 1.0 81254 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 3.0 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:CCMSLIB00003138764 CCMSLIB00000221217 612 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823827 31287.1 97.1675 2.41132 3 0.000701904 291.086 1 temp/skin_08_480_OF.mzML612 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005884957 339 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823825 99367.5 53.3326 72.6744 5 0.0133057 183.099 1 temp/skin_08_0_OF.mzML339 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005731255 1929 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823813 87634.3 291.642 2.60419 8 0.000732422 281.248 1 temp/skin_11_240_FH.mzML1929 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005435780 293 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823799 59513.7 45.9269 2.80885 5 0.00088501 315.08 1 temp/bld_plt1_01_60_1.mzML293 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135259 2791 ccms_peak/raw_data/diphen_calcurve_blk_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823792 31529.4 428.431 7.77153 2 0.00163269 210.088 1 temp/diphen_calcurve_blk_1.mzML2791 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435595 1507 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823791 204396.0 233.291 1.31461 10 0.000610352 464.283 1 temp/derm_000092388.mzML1507 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00003138556 2380 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823775 48494.7 364.437 2.84557 5 0.000854492 300.29 1 temp/skin_11_120_FH.mzML2380 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00013643816 1188 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.823704 239029.0 182.898 3.14779 7 0.00088501 281.154 1 temp/skin_05_720_OF.mzML1188 1 CCMSLIB00010138900 1631 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82362 444018.0 257.172 0.0677684 15 3.05176e-05 450.321 1 temp/derm_000092430.mzML1631 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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:CCMSLIB00010138900 CCMSLIB00006581639 2207 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823587 72977.7 343.025 0.323208 10 9.15527e-05 283.263 1 temp/skin_10_120_UB.mzML2207 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00005435780 223 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823562 87676.9 34.4191 2.80885 6 0.00088501 315.08 1 temp/bld_plt1_01_600_1.mzML223 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00000567955 2265 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823537 69496.0 354.35 1.62762 7 0.000457764 281.247 1 temp/skin_10_360_UB.mzML2265 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133612 1836 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823525 106283.0 284.594 42.4362 2 0.0195312 460.269 1 temp/skin_02_0_OF.mzML1836 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003139605 291 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823522 27800.1 44.2318 0.0 6 0.0 181.072 1 temp/bld_plt1_05_60_1.mzML291 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00000567955 2216 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823497 110776.0 351.492 3.25524 6 0.000915527 281.248 1 temp/bld_plt2_02_1440_1.mzML2216 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567955 2176 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823488 45936.3 328.981 2.82121 10 0.000793457 281.248 1 temp/skin_11_30_FH.mzML2176 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005884957 341 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823447 126386.0 53.5568 73.5912 5 0.0134735 183.099 1 temp/skin_01_30_OF.mzML341 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651275 1572 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.823444 57594.1 241.25 1.76917 6 0.000320435 181.122 1 temp/skin_05_120_UB.mzML1572 1 CCMSLIB00013651275 1560 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.823422 83372.9 239.296 2.44313 6 0.000442505 181.122 1 temp/skin_03_1440_OF.mzML1560 1 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823398 238181.0 16.2732 2.00606 2 0.000732422 365.106 1 temp/skin_07_360_UB.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010148019 1925 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823366 50401.6 294.763 0.609763 6 0.000183105 300.29 1 temp/skin_05_120_OF.mzML1925 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003135932 1138 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823341 173859.0 176.561 2.75007 6 0.00050354 183.102 1 temp/skin_09_30_OF.mzML1138 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010145118 1283 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823322 55313.9 198.244 1.56181 2 0.000457764 293.098 1 temp/bld_plt2_04_0_1.mzML1283 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005758428 361 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823316 39122.3 54.5152 2.621 4 0.000762939 291.086 1 temp/skin_11_0_FH.mzML361 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00006680109 1329 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823313 70399.7 206.286 0.16804 11 6.10352e-05 363.217 1 temp/bld_plt2_01_240_1.mzML1329 1 CORTISOL ESI Orbitrap isolated MoNA MoNA:MoNA038622 M+H 363.217 0.0 1.0 C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@](C(=O)CO)([C@@]4(C)C[C@@H]([C@@H]31)O)O """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680109 CCMSLIB00005435513 1467 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82327 2362750.0 225.141 0.785328 18 0.000366211 466.316 1 temp/derm_000092412.mzML1467 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00013647550 2258 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.823262 465541.0 343.336 1.19378 4 0.000396729 332.331 1 temp/skin_11_60_OF.mzML2258 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00013643816 1159 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.823251 214779.0 182.211 1.9538 7 0.000549316 281.153 1 temp/skin_02_480_FH.mzML1159 1 CCMSLIB00010108593 193 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823235 64905.5 29.4124 3.76679 4 0.00062561 166.087 1 temp/bld_plt1_trep_07_120_T1.mzML193 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005465665 1534 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823208 207938.0 233.542 0.591575 10 0.000274658 464.283 1 temp/derm_000092452.mzML1534 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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 1.0 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=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""" 1.0 Positive BILELIB19 464.283 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:CCMSLIB00005465665 CCMSLIB00003138424 2011 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823201 42197.8 313.765 29.2849 3 0.00891113 304.3 1 temp/skin_10_360_UB.mzML2011 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010135642 1639 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823201 131721.0 259.831 0.542148 11 0.000244141 450.322 1 temp/bld_plt2_08_360_1.mzML1639 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00000567955 1876 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823194 60194.8 291.224 1.84464 7 0.000518799 281.248 1 temp/skin_01_120_FH.mzML1876 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006674961 1330 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823176 320040.0 205.276 81.6442 3 0.0155182 190.087 1 temp/bld_plt1_trep_10_120_T2.mzML1330 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010118559 1258 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823161 168167.0 194.201 2.31867 6 0.000396729 171.102 1 temp/skin_04_720_FH.mzML1258 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00013651275 1566 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.823134 54222.2 240.601 1.85341 7 0.000335693 181.122 1 temp/skin_07_240_UB.mzML1566 1 CCMSLIB00013643816 1208 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.823107 343151.0 182.405 2.38798 7 0.000671387 281.154 1 temp/skin_11_1440_UB.mzML1208 1 CCMSLIB00006679470 144 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823085 41698.9 21.7736 2.60856 5 0.00050354 193.035 1 temp/skin_01_30_OF.mzML144 1 CITRIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037043 M+H 193.034 0.0 1.0 C(C(=O)O)C(CC(=O)O)(C(=O)O)O """InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)""" 3.0 positive MONA 193.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N KRKNYBCHXYNGOX Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679470 CCMSLIB00006681690 281 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823083 53925.6 42.4638 0.519882 4 9.15527e-05 176.103 1 temp/skin_05_90_OF.mzML281 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00006581639 2230 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823056 99133.9 344.562 0.861887 12 0.000244141 283.263 1 temp/skin_07_720_OF.mzML2230 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00005883946 440 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823053 17097.2 68.6038 64.875 3 0.0133057 205.084 1 temp/skin_09_240_OF.mzML440 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00010149160 2132 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823052 77938.8 327.561 0.711522 6 0.000427246 600.469 1 temp/skin_09_720_UB.mzML2132 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010114338 2442 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823047 33128.3 390.114 0.575254 8 0.000152588 265.253 1 temp/bld_plt2_09_480_1.mzML2442 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00000223091 493 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823033 39966.2 75.9474 2.30648 4 0.000671387 291.086 1 temp/skin_09_120_UB.mzML493 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003135259 2674 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.823026 30215.3 426.376 6.68207 2 0.00140381 210.087 1 temp/bld_plt1_01_0_1.mzML2674 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006674961 1323 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822989 598730.0 205.2 81.7244 3 0.0155334 190.087 1 temp/bld_plt2_04_360_1.mzML1323 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003138966 1177 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822973 117931.0 179.677 1.87277 6 0.000320435 171.102 1 temp/derm_000092421.mzML1177 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003140196 1348 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822973 119490.0 208.35 8.7589 9 0.00442505 505.21 1 temp/skin_09_1440_OF.mzML1348 1 Spectral Match to Chlorhexidine from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.206 0.0 1.0 55561 3.0 Positive GNPS-NIST14-MATCHES 505.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140196 CCMSLIB00005774649 2180 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822937 181511.0 338.963 0.335131 5 9.15527e-05 273.185 1 temp/skin_07_90_UB.mzML2180 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00006674961 1307 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822934 336721.0 204.625 81.5639 3 0.0155029 190.087 1 temp/bld_plt1_08_30_1.mzML1307 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010108593 261 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822892 106696.0 40.5851 2.75618 4 0.000457764 166.086 1 temp/bld_plt2_09_720_1.mzML261 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00006674961 1314 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822883 671984.0 204.913 81.9653 3 0.0155792 190.087 1 temp/bld_plt1_09_600_1.mzML1314 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005736064 2567 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822865 38001.6 397.269 2.06165 10 0.000579834 281.248 1 temp/skin_03_240_FH.mzML2567 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00006674961 1321 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822848 389351.0 205.33 82.2061 2 0.015625 190.087 1 temp/bld_plt2_02_30_1.mzML1321 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00013654764 1302 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.822832 218210.0 201.084 8.12858 4 0.00196838 242.154 1 temp/skin_02_720_FH.mzML1302 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00000567955 2225 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822829 179936.0 353.826 3.36375 7 0.000946045 281.248 1 temp/bld_plt2_05_120_1.mzML2225 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822823 473137.0 16.5574 1.36286 6 0.000320435 235.119 1 temp/skin_03_60_UB.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822822 117800.0 16.2086 1.08661 2 0.000396729 365.105 1 temp/skin_01_360_FH.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135259 2781 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822817 71321.9 438.502 7.48101 2 0.00157166 210.088 1 temp/bld_plt2_trep_09_120_T2.mzML2781 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2939 ccms_peak/raw_data/skin_blank_23.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822813 29028.7 439.847 6.17365 2 0.001297 210.087 1 temp/skin_blank_23.mzML2939 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006675278 148 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822737 156688.0 21.7772 2.47352 2 0.000640869 259.093 1 temp/skin_03_90_FH.mzML148 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006674961 1319 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82273 422714.0 206.182 80.9217 2 0.0153809 190.086 1 temp/bld_plt1_04_60_1.mzML1319 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010133612 1856 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822707 168343.0 283.459 43.4308 2 0.019989 460.269 1 temp/skin_03_120_UB.mzML1856 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010102901 112 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822702 484196.0 16.4797 0.847347 4 0.000167847 198.085 1 temp/skin_02_90_OF.mzML112 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00013654764 1297 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.8227 261784.0 200.308 7.7505 2 0.00187683 242.154 1 temp/bld_plt1_09_360_1.mzML1297 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00000567923 2097 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822692 61707.3 327.83 1.95315 10 0.000549316 281.248 1 temp/skin_07_120_OF.mzML2097 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010118559 1233 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822676 209749.0 194.603 3.21046 6 0.000549316 171.101 1 temp/skin_08_0_OF.mzML1233 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00003138966 1445 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822625 157871.0 220.732 2.40785 5 0.000411987 171.102 1 temp/skin_02_720_UB.mzML1445 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135259 2845 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822606 36938.4 442.18 6.68207 2 0.00140381 210.087 1 temp/skin_05_720_UB.mzML2845 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005463897 1852 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822589 77712.8 292.356 0.0854167 13 3.05176e-05 357.279 1 temp/bld_plt1_05_240_1.mzML1852 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00003135837 1756 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822576 33215.1 275.883 8.62595 6 0.00177002 205.195 1 temp/bld_plt2_02_720_1.mzML1756 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1.0 515695 3.0 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003135259 2708 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822569 40673.6 417.435 6.5368 2 0.00137329 210.087 1 temp/derm_000092454.mzML2708 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010143128 2587 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822556 72358.4 397.23 1.08111 5 0.000305176 282.279 1 temp/skin_11_720_FH.mzML2587 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00010152594 2173 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82254 46950.6 338.496 1.63979 2 0.000457764 279.159 1 temp/derm_000092448.mzML2173 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010151338 2460 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822529 71981.1 382.243 1.14949 3 0.000457764 398.233 1 temp/skin_07_0_OF.mzML2460 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00003135259 2706 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822523 49332.3 433.883 8.27995 2 0.0017395 210.088 1 temp/bld_plt2_03_720_1.mzML2706 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133612 1812 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822522 165193.0 283.36 42.5688 2 0.0195923 460.269 1 temp/skin_01_240_FH.mzML1812 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010125664 2610 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822468 19568.6 413.952 0.460203 7 0.00012207 265.253 1 temp/bld_plt2_01_1440_1.mzML2610 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013651275 1518 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.822457 43510.8 239.321 2.52738 7 0.000457764 181.122 1 temp/skin_08_30_UB.mzML1518 1 CCMSLIB00005435515 1484 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822453 110686.0 232.334 1.06384 14 0.000457764 430.295 1 temp/bld_plt1_04_600_1.mzML1484 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00003060632 1039 ccms_peak/raw_data/skin_blank_13.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822446 26248.3 153.241 0.112598 2 3.05176e-05 271.032 1 temp/skin_blank_13.mzML1039 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00003135796 1003 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822442 43253.8 153.124 0.450391 3 0.00012207 271.032 1 temp/derm_000092431.mzML1003 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005746713 1110 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822385 227328.0 172.841 1.09237 5 0.000396729 363.18 1 temp/skin_02_60_FH.mzML1110 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010145118 1358 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822384 46540.8 212.081 0.937087 2 0.000274658 293.098 1 temp/bld_plt1_trep_10_120_T1.mzML1358 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003138424 1997 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822331 32004.5 313.981 30.4884 3 0.00927734 304.3 1 temp/bld_plt2_11_360_1.mzML1997 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005464316 180 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822323 50791.1 26.8766 0.52327 4 0.000106812 204.123 1 temp/bld_plt2_11_360_1.mzML180 1 O-ACETYLCARNITINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 204.123 203.116 1.0 5080-50-2 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""" 1.0 Positive GNPS-MSMLS 204.123 UPDATE-SINGLE-ANNOTATED-GOLD Gold RDHQFKQIGNGIED-UHFFFAOYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464316 CCMSLIB00005436240 111 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822299 223556.0 16.3316 1.25379 3 0.000457764 365.105 1 temp/skin_04_360_FH.mzML111 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00000567923 2702 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822296 47056.7 429.373 2.27867 8 0.000640869 281.248 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML2702 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003138424 2062 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822291 21846.3 318.613 29.4855 3 0.00897217 304.3 1 temp/skin_07_480_UB.mzML2062 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013654849 2523 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.822289 59004.3 392.393 2.33365 3 0.00088501 379.238 1 temp/skin_05_60_OF.mzML2523 1 CCMSLIB00006674961 1326 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822267 239339.0 206.023 82.1258 3 0.0156097 190.087 1 temp/bld_plt1_10_600_1.mzML1326 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005738623 2082 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82225 107151.0 323.746 0.218582 8 6.10352e-05 279.232 1 temp/skin_02_120_FH.mzML2082 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000221217 328 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822237 17434.0 50.0058 2.20164 3 0.000640869 291.086 1 temp/skin_07_720_UB.mzML328 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003060632 988 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822217 33081.2 153.358 0.225195 2 6.10352e-05 271.032 1 temp/bld_plt1_02_60_1.mzML988 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00010108593 305 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822196 109194.0 46.6017 2.84806 3 0.000473022 166.086 1 temp/bld_plt2_08_0_1.mzML305 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010149160 2214 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82217 91983.5 348.735 0.406584 6 0.000244141 600.468 1 temp/skin_07_60_FH.mzML2214 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010149160 2184 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822163 67087.2 333.822 1.11811 7 0.000671387 600.467 1 temp/skin_03_60_OF.mzML2184 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135259 3299 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822092 37134.0 518.25 7.26312 2 0.00152588 210.088 1 temp/bld_plt2_trep_09_120_T2.mzML3299 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1764 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822089 41595.4 272.334 4.08343 6 0.000747681 183.102 1 temp/skin_05_60_FH.mzML1764 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1286 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.822089 223450.0 200.139 2.9307 5 0.000823975 281.154 1 temp/skin_07_90_OF.mzML1286 1 CCMSLIB00010114338 2234 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822088 33222.7 344.59 1.84081 7 0.000488281 265.253 1 temp/skin_09_480_FH.mzML2234 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003136439 130 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822087 26036.7 19.3388 0.750941 5 0.000244141 325.113 1 temp/skin_01_90_OF.mzML130 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI qTof Isolated Data from PC Dorrestein Data deposited by daniel M+H-H2O 325.113 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 325.113 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:CCMSLIB00003136439 CCMSLIB00000567955 1922 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822052 86887.6 291.459 2.17016 7 0.000610352 281.248 1 temp/skin_11_1440_UB.mzML1922 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005435779 818 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822027 73700.1 121.479 4.16484 5 0.0012207 293.098 1 temp/bld_plt2_blk_01.mzML818 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003135796 1038 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822013 29694.7 155.238 0.788184 3 0.000213623 271.032 1 temp/bld_plt2_blk_03.mzML1038 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013651275 1544 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.822005 35275.3 241.06 1.51643 7 0.000274658 181.122 1 temp/skin_09_30_UB.mzML1544 1 CCMSLIB00005883946 453 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.822 19696.8 70.1742 64.5774 3 0.0132446 205.084 1 temp/skin_09_480_FH.mzML453 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003135796 1033 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821998 36306.4 154.59 0.0 3 0.0 271.032 1 temp/bld_plt1_blk_03.mzML1033 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000567955 2370 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821984 55200.5 365.463 1.62762 7 0.000457764 281.247 1 temp/skin_03_240_FH.mzML2370 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133244 143 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82195 49011.9 21.1858 0.648982 5 0.000152588 235.119 1 temp/skin_01_240_UB.mzML143 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010133612 1873 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821947 259436.0 284.653 42.5688 2 0.0195923 460.269 1 temp/skin_11_120_UB.mzML1873 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135259 2756 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821913 40057.1 431.276 6.68207 2 0.00140381 210.087 1 temp/skin_07_720_FH.mzML2756 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010140012 1487 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821894 15519.3 222.47 0.222681 3 6.10352e-05 274.092 1 temp/bld_plt2_blk_03.mzML1487 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00010130194 483 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821891 31232.2 74.2229 2.00874 2 0.000411987 205.098 1 temp/bld_plt2_05_30_1.mzML483 1 DL-Tryptophan ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 205.097 204.09 1.0 NC(Cc1c[nH]c2ccccc12)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)""" QIVBCDIJIAJPQS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00010130194 CCMSLIB00000567955 2292 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821889 99347.7 352.621 1.95315 7 0.000549316 281.248 1 temp/skin_03_0_FH.mzML2292 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010114511 2521 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821862 176958.0 394.712 5.26741 13 0.00335693 637.305 1 temp/derm_000092448.mzML2521 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00013643816 1192 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.821857 315526.0 182.169 3.79906 7 0.00106812 281.154 1 temp/skin_09_90_OF_20200811221253.mzML1192 1 CCMSLIB00006366743 679 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821837 14867.5 106.708 12.8952 2 0.00375366 291.086 1 temp/skin_09_1440_OF.mzML679 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005435513 1443 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821835 1804260.0 224.065 0.0 18 0.0 466.316 1 temp/derm_000092432.mzML1443 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00003135796 999 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821814 30945.1 155.268 0.675586 3 0.000183105 271.032 1 temp/bld_plt2_10_30_1.mzML999 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003136870 2657 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821731 92057.7 412.569 0.754151 10 0.000213623 283.263 1 temp/skin_02_0_FH.mzML2657 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010150328 2443 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821731 121127.0 373.106 0.0 7 0.0 326.305 1 temp/skin_01_600_OF.mzML2443 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150328 CCMSLIB00013654623 1067 ccms_peak/raw_data/derm_blk_05.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.82173 24959.0 156.721 3.0617 6 0.000915527 299.027 1 temp/derm_blk_05.mzML1067 1 CCMSLIB00006679654 110 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821714 1457970.0 16.2228 3.85912 4 0.00062561 162.113 1 temp/skin_02_1440_UB.mzML110 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00013643816 1167 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.821714 202044.0 181.469 2.82216 6 0.000793457 281.154 1 temp/skin_01_120_FH.mzML1167 1 CCMSLIB00000567955 2109 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821683 16891.3 329.579 2.06165 6 0.000579834 281.248 1 temp/skin_09_1440_UB.mzML2109 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 1839 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82165 45446.7 285.882 3.33341 6 0.000610352 183.102 1 temp/skin_10_120_UB.mzML1839 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010132843 1638 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821649 54279.9 257.457 0.957587 10 0.000396729 414.301 1 temp/bld_plt1_04_600_1.mzML1638 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00010133612 1852 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82164 113182.0 284.203 42.9667 2 0.0197754 460.269 1 temp/skin_04_480_UB.mzML1852 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135259 2847 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821635 44527.1 451.684 6.89996 2 0.00144958 210.087 1 temp/derm_000092384.mzML2847 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2679 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82162 50056.2 412.318 1.83151 8 0.000518799 283.264 1 temp/skin_11_1440_FH.mzML2679 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010143128 2593 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82161 149927.0 397.58 0.324334 5 9.15527e-05 282.279 1 temp/skin_11_30_OF.mzML2593 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00010133612 1834 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821608 214926.0 284.554 43.2982 2 0.019928 460.269 1 temp/skin_01_120_FH.mzML1834 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010148019 1919 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821581 221392.0 293.19 0.508136 7 0.000152588 300.29 1 temp/skin_11_720_FH.mzML1919 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003136956 1879 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821572 117098.0 289.623 4.17143 2 0.00244141 585.271 1 temp/bld_plt1_trep_10_120_T3.mzML1879 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005738623 1978 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821564 29789.6 311.873 0.546456 6 0.000152588 279.232 1 temp/bld_plt1_11_480_1.mzML1978 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013646045 2531 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.821564 176345.0 396.208 5.22358 12 0.00341797 654.331 1 temp/derm_000092422.mzML2531 1 CCMSLIB00005884957 353 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821541 99580.2 54.363 72.2577 6 0.0132294 183.099 1 temp/skin_02_90_UB.mzML353 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2714 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821537 36336.3 427.111 7.33575 2 0.00154114 210.088 1 temp/skin_07_30_OF.mzML2714 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435513 1416 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821498 2989820.0 224.179 0.916216 18 0.000427246 466.316 1 temp/derm_000092419.mzML1416 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00010147050 2249 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821492 81323.5 343.002 0.429324 3 0.00012207 284.331 1 temp/skin_11_480_OF.mzML2249 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00010149160 2147 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82148 75430.8 331.605 0.101646 6 6.10352e-05 600.468 1 temp/skin_01_60_OF.mzML2147 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005731255 2830 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821449 63574.9 449.158 3.25524 7 0.000915527 281.248 1 temp/bld_plt2_07_90_1.mzML2830 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003136870 2662 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821445 37132.4 414.627 0.215472 8 6.10352e-05 283.263 1 temp/skin_08_480_UB.mzML2662 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006674961 1329 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821416 351754.0 204.555 81.885 2 0.015564 190.087 1 temp/bld_plt2_03_240_1.mzML1329 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00000221715 397 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821414 23939.3 61.1035 5.14087 3 0.000900269 175.119 1 temp/skin_05_0_UB.mzML397 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00010148019 1905 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82138 59390.0 293.311 0.203254 7 6.10352e-05 300.29 1 temp/skin_07_0_UB.mzML1905 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003135796 1024 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821344 38843.5 153.192 0.0 3 0.0 271.032 1 temp/derm_000092425.mzML1024 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135259 2704 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821337 42530.7 423.09 6.60944 2 0.00138855 210.087 1 temp/derm_000092418.mzML2704 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 106 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821275 151109.0 15.6405 0.520604 3 0.000152588 293.098 1 temp/bld_plt2_09_240_1.mzML106 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654763 1387 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.821271 78404.9 213.416 1.12129 3 0.000305176 272.165 1 temp/bld_plt2_05_360_1.mzML1387 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003136870 2161 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821264 89914.4 343.181 1.61604 10 0.000457764 283.263 1 temp/bld_plt1_07_120_1.mzML2161 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2770 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821247 27292.4 431.527 6.17365 2 0.001297 210.087 1 temp/skin_05_30_UB.mzML2770 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010148019 1899 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821243 62992.4 296.056 0.406509 6 0.00012207 300.29 1 temp/skin_02_600_OF.mzML1899 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010118559 1150 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821237 65831.3 179.649 2.49703 5 0.000427246 171.102 1 temp/derm_000092433.mzML1150 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00005435594 1483 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821235 490635.0 232.39 0.063276 14 3.05176e-05 482.293 1 temp/derm_000092451.mzML1483 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.293 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 482.293 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:CCMSLIB00005435594 CCMSLIB00006681690 218 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821216 90589.2 32.8544 86.5603 4 0.0152435 176.118 1 temp/skin_10_600_UB.mzML218 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00003135932 1850 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821197 41516.7 287.126 4.41677 6 0.000808716 183.102 1 temp/skin_07_600_OF.mzML1850 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567923 2546 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821192 48832.1 397.488 2.38718 9 0.000671387 281.248 1 temp/skin_02_120_FH.mzML2546 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010133244 146 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821157 27748.0 21.4803 0.0648982 5 1.52588e-05 235.119 1 temp/skin_10_480_FH.mzML146 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005774649 2215 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821156 327987.0 339.243 0.11171 5 3.05176e-05 273.185 1 temp/skin_02_1440_UB.mzML2215 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00005435780 326 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821147 49298.4 49.6102 2.42142 5 0.000762939 315.08 1 temp/bld_plt1_05_1440_1.mzML326 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010145118 1777 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821137 70026.6 273.418 0.728845 3 0.000213623 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML1777 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010108593 392 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821123 54312.5 61.1994 1.28622 4 0.000213623 166.086 1 temp/bld_plt2_10_30_1.mzML392 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010114542 2599 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821118 29400.4 413.144 2.39785 5 0.000640869 267.269 1 temp/bld_plt2_02_1440_1.mzML2599 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00010129864 2081 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821095 52506.9 314.606 2.22042 4 0.000915527 412.322 1 temp/skin_11_240_FH.mzML2081 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00005884957 303 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821087 92650.6 46.6408 72.2577 5 0.0132294 183.099 1 temp/skin_09_60_OF.mzML303 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00000567955 1902 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821086 44531.8 293.031 2.49569 7 0.000701904 281.248 1 temp/skin_03_720_FH.mzML1902 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136765 2242 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821082 100584.0 344.61 0.861887 10 0.000244141 283.263 1 temp/skin_10_480_OF.mzML2242 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005884957 313 ccms_peak/raw_data/skin_blank_26.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821079 96569.9 46.8008 74.5913 6 0.0136566 183.1 1 temp/skin_blank_26.mzML313 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010149160 2140 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821053 71628.2 330.297 0.813168 7 0.000488281 600.469 1 temp/skin_10_0_OF.mzML2140 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005883946 481 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821048 33643.7 73.7807 64.503 3 0.0132294 205.084 1 temp/skin_02_720_FH.mzML481 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00010133612 1842 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.821038 270215.0 283.9 42.3699 2 0.0195007 460.269 1 temp/skin_05_30_FH.mzML1842 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013651275 1555 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.821034 39601.9 240.849 3.03286 6 0.000549316 181.122 1 temp/skin_08_240_FH.mzML1555 1 CCMSLIB00010118559 1259 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820983 176749.0 194.469 1.60523 6 0.000274658 171.102 1 temp/skin_07_720_UB.mzML1259 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00003136870 2652 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820983 109635.0 412.531 0.861887 10 0.000244141 283.263 1 temp/skin_02_360_UB.mzML2652 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1829 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820979 47166.1 285.504 3.41675 6 0.00062561 183.102 1 temp/skin_08_1440_OF.mzML1829 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010145118 1753 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820963 30520.3 275.743 0.624725 3 0.000183105 293.098 1 temp/bld_plt2_04_360_1.mzML1753 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006674961 1336 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820954 980115.0 206.057 81.8047 3 0.0155487 190.087 1 temp/bld_plt1_trep_09_120_T2.mzML1336 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003136528 2447 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820865 47917.9 388.201 1.81365 9 0.000488281 269.227 1 temp/bld_plt1_04_60_1.mzML2447 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00010133612 1862 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820857 162860.0 284.354 42.4362 2 0.0195312 460.269 1 temp/skin_03_600_FH.mzML1862 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000567923 2627 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820857 84106.5 400.069 1.73613 10 0.000488281 281.247 1 temp/skin_03_1440_UB.mzML2627 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006679960 2211 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82081 125376.0 342.749 0.430943 12 0.00012207 283.263 1 temp/skin_10_240_OF.mzML2211 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00006121237 3816 ccms_peak/raw_data/diphen_1ulmL_test_LC_newmethod.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820809 60105.7 581.325 1.42956 2 0.000366211 256.17 1 temp/diphen_1ulmL_test_LC_newmethod.mzML3816 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121237 CCMSLIB00003136870 2217 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820801 110323.0 344.161 0.861887 10 0.000244141 283.263 1 temp/skin_08_480_FH.mzML2217 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005884957 1828 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820795 76475.8 281.878 29.9198 7 0.00547791 183.081 1 temp/derm_000092428.mzML1828 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006709940 1946 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820771 89407.4 309.276 2.30563 2 0.000671387 291.196 1 temp/bld_plt2_10_30_1.mzML1946 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00010148019 1939 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820762 79944.5 294.589 0.304881 7 9.15527e-05 300.29 1 temp/skin_11_360_OF.mzML1939 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010114338 2267 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820729 78169.8 346.195 1.49566 8 0.000396729 265.253 1 temp/skin_03_720_OF.mzML2267 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013654623 1025 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.820722 40102.6 160.023 2.75553 6 0.000823975 299.027 1 temp/bld_plt1_04_60_1.mzML1025 1 CCMSLIB00010133612 1815 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820717 83157.2 284.417 43.0993 2 0.0198364 460.269 1 temp/skin_01_600_FH.mzML1815 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003136870 2286 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820713 88075.3 346.896 0.646415 10 0.000183105 283.263 1 temp/skin_03_1440_UB.mzML2286 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643816 1172 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.820704 158290.0 181.762 2.06234 6 0.000579834 281.153 1 temp/skin_07_240_OF.mzML1172 1 CCMSLIB00000221217 458 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8207 25213.8 72.8701 2.93552 3 0.000854492 291.086 1 temp/skin_08_240_OF.mzML458 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013654623 1031 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.820687 34996.4 159.83 3.36787 6 0.00100708 299.027 1 temp/bld_plt1_10_60_1.mzML1031 1 CCMSLIB00010138900 1670 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820686 365134.0 256.531 0.338842 13 0.000152588 450.321 1 temp/derm_000092448.mzML1670 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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:CCMSLIB00010138900 CCMSLIB00013643816 1161 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.820685 134607.0 181.921 2.82216 7 0.000793457 281.154 1 temp/skin_01_0_OF.mzML1161 1 CCMSLIB00005884957 363 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820636 148722.0 55.8366 73.4245 5 0.013443 183.099 1 temp/skin_03_720_UB.mzML363 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010148019 1892 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820631 72113.2 295.448 0.203254 7 6.10352e-05 300.29 1 temp/skin_02_90_FH.mzML1892 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005884957 342 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820614 82656.2 53.4876 73.0911 5 0.013382 183.099 1 temp/skin_07_1440_OF.mzML342 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005746713 1101 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820602 126417.0 171.264 0.420144 5 0.000152588 363.18 1 temp/skin_10_480_FH.mzML1101 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010152594 2291 ccms_peak/raw_data/diphen_calcurve_25ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820594 60237.0 341.151 0.218639 2 6.10352e-05 279.159 1 temp/diphen_calcurve_25ngmL_1.mzML2291 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010145118 104 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820577 184908.0 15.2115 0.728845 3 0.000213623 293.098 1 temp/bld_plt2_02_30_1.mzML104 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005884957 301 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820575 171187.0 46.3334 72.8411 5 0.0133362 183.099 1 temp/skin_05_1440_UB.mzML301 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00000567955 2689 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820562 38136.6 424.316 2.38718 8 0.000671387 281.248 1 temp/bld_plt2_08_1440_1.mzML2689 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003138424 1995 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820551 25914.1 314.609 30.0872 3 0.00915527 304.3 1 temp/bld_plt1_11_480_1.mzML1995 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135259 2913 ccms_peak/raw_data/diphen_calcurve_250ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82055 25024.2 434.789 6.31891 2 0.00132751 210.087 1 temp/diphen_calcurve_250ngmL_1.mzML2913 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006679654 118 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82054 1177980.0 17.3836 3.29437 4 0.000534058 162.113 1 temp/skin_02_600_UB.mzML118 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00010118560 1599 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820539 29039.8 244.001 81.4934 6 0.0154114 189.127 1 temp/skin_03_120_UB.mzML1599 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010118560 CCMSLIB00003137499 143 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820516 97275.0 21.4821 1.17323 5 0.000213623 182.081 1 temp/derm_000092422.mzML143 1 Spectral Match to L-Tyrosine from NIST14 ESI QQQ Isolated Data from Rob Knight Data deposited by amelnik M+H 182.081 181.074 1.0 60184 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O InChI=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)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00003137499 CCMSLIB00013655460 978 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.820511 34265.2 146.342 2.33868 7 0.000640869 274.031 1 temp/derm_000092428.mzML978 1 related spectra of 'sulfamethizole (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655460 CCMSLIB00005746713 1118 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820502 230462.0 170.467 0.0840288 5 3.05176e-05 363.18 1 temp/skin_11_1440_OF.mzML1118 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00005738623 2685 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820494 40518.2 426.245 1.31149 5 0.000366211 279.232 1 temp/bld_plt2_04_1440_1.mzML2685 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003139085 133 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82049 56635.2 19.7487 2.79629 5 0.00100708 360.15 1 temp/skin_03_30_FH.mzML133 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00003135259 2768 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820439 41711.1 431.888 6.31891 2 0.00132751 210.087 1 temp/skin_08_480_UB.mzML2768 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005746713 1111 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820435 129724.0 171.558 0.420144 5 0.000152588 363.18 1 temp/skin_04_360_FH.mzML1111 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003135932 1779 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820435 59352.3 272.084 4.50011 6 0.000823975 183.102 1 temp/skin_03_480_UB.mzML1779 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003139536 1484 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820419 91388.6 232.695 0.130888 11 6.10352e-05 466.316 1 temp/bld_plt1_05_1440_1.mzML1484 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00013654763 1357 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.820406 95312.5 213.564 1.56981 3 0.000427246 272.165 1 temp/bld_plt1_04_240_1.mzML1357 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00006682297 248 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820397 50738.4 37.3074 63.5989 5 0.0112 176.092 1 temp/skin_10_480_OF.mzML248 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036044 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006682297 CCMSLIB00003136765 2168 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820394 90806.2 343.89 2.58566 10 0.000732422 283.264 1 temp/bld_plt1_05_600_1.mzML2168 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005435515 1467 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82036 62755.4 233.059 0.141845 10 6.10352e-05 430.295 1 temp/bld_plt1_02_600_1.mzML1467 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00003136765 2611 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820358 198202.0 414.138 1.18509 11 0.000335693 283.263 1 temp/bld_plt2_02_720_1.mzML2611 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00000221217 337 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820358 21698.3 52.1342 2.621 3 0.000762939 291.086 1 temp/skin_10_30_OF.mzML337 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135259 2816 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820344 37635.1 431.284 7.6989 2 0.00161743 210.088 1 temp/skin_11_480_UB.mzML2816 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000223091 619 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82034 32730.8 94.6298 2.20164 4 0.000640869 291.086 1 temp/skin_05_0_FH.mzML619 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00010102901 112 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820332 601151.0 16.352 0.231095 4 4.57764e-05 198.085 1 temp/skin_05_600_FH.mzML112 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003135259 2870 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82033 24223.0 444.192 6.7547 2 0.00141907 210.087 1 temp/skin_04_600_OF.mzML2870 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 1975 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820329 48878.6 311.94 0.437164 7 0.00012207 279.232 1 temp/bld_plt2_07_480_1.mzML1975 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 1.0 463-40-1 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- 3.0 Positive MASSBANK 279.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H30O2 Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005738623 CCMSLIB00006674961 1314 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820299 1490660.0 204.695 81.4033 3 0.0154724 190.086 1 temp/bld_plt2_trep_07_120_T2.mzML1314 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003136870 2155 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820236 78035.5 343.078 1.40057 9 0.000396729 283.263 1 temp/bld_plt2_08_09_1.mzML2155 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 2072 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820222 65125.5 323.316 0.765038 7 0.000213623 279.232 1 temp/skin_04_60_OF.mzML2072 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136493 193 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820212 46871.5 28.3798 1.33239 6 0.000274658 206.139 1 temp/skin_02_720_UB.mzML193 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00000221371 101 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820187 869736.0 14.8491 2.54122 4 0.00038147 150.113 1 temp/skin_05_480_UB.mzML101 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00006121242 2845 ccms_peak/raw_data/diphen_calcurve_blk_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.82018 48792.7 434.402 2.14434 2 0.000549316 256.169 1 temp/diphen_calcurve_blk_3.mzML2845 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121242 CCMSLIB00003135932 1773 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820157 39007.0 272.796 3.91676 6 0.000717163 183.102 1 temp/skin_05_120_FH.mzML1773 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010108593 305 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820149 77881.2 46.6441 2.11308 4 0.000350952 166.086 1 temp/bld_plt2_09_90_1.mzML305 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010148019 1893 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820124 53746.8 294.679 0.304881 6 9.15527e-05 300.29 1 temp/skin_09_90_UB.mzML1893 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003135932 977 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820115 117706.0 149.802 3.50009 6 0.000640869 183.102 1 temp/skin_05_1440_FH.mzML977 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000221217 492 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820107 41648.0 75.3242 3.56456 3 0.0010376 291.086 1 temp/skin_05_90_UB.mzML492 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006121256 2728 ccms_peak/raw_data/diphen_calcurve_blk_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820088 37960.7 418.801 1.78695 2 0.000457764 256.17 1 temp/diphen_calcurve_blk_1.mzML2728 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121256 CCMSLIB00003135259 2848 ccms_peak/raw_data/skin_blank_22.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820065 34525.6 426.497 6.82733 2 0.00143433 210.087 1 temp/skin_blank_22.mzML2848 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136493 199 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.820059 79395.6 29.5052 0.666197 6 0.000137329 206.139 1 temp/skin_05_720_UB.mzML199 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00005767999 1785 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819996 39157.2 276.532 0.853209 3 0.000244141 286.144 1 temp/skin_02_1440_OF.mzML1785 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767999 CCMSLIB00003136870 2210 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819983 71678.8 342.288 0.646415 9 0.000183105 283.263 1 temp/skin_04_240_OF.mzML2210 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003060632 1014 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81997 24311.4 154.065 0.0 2 0.0 271.032 1 temp/derm_000092414.mzML1014 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00003139005 223 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819966 54706.2 33.0667 0.842692 5 0.000152588 181.072 1 temp/skin_05_480_UB.mzML223 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00005738623 2552 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819889 35787.2 404.031 0.109291 6 3.05176e-05 279.232 1 temp/bld_plt1_07_30_1.mzML2552 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 3017 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819884 42048.0 460.634 7.48101 2 0.00157166 210.088 1 temp/bld_plt2_blk_02.mzML3017 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005774649 2191 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819879 180066.0 339.328 0.335131 5 9.15527e-05 273.185 1 temp/skin_02_60_UB.mzML2191 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00006674961 1298 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819875 276984.0 204.537 81.3231 3 0.0154572 190.086 1 temp/bld_plt1_02_600_1.mzML1298 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003135932 1142 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819825 159970.0 173.789 4.08343 5 0.000747681 183.102 1 temp/skin_11_120_FH.mzML1142 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136493 205 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819812 61118.6 30.7102 1.18435 6 0.000244141 206.139 1 temp/skin_10_0_FH.mzML205 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00003139384 135 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819811 113738.0 20.0103 0.770269 7 0.000152588 198.097 1 temp/skin_08_30_FH.mzML135 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00003135259 2704 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819808 30183.1 428.268 6.7547 2 0.00141907 210.087 1 temp/bld_plt1_02_90_1.mzML2704 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133244 116 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819801 448779.0 17.0653 0.129796 7 3.05176e-05 235.119 1 temp/skin_03_360_OF.mzML116 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135259 2683 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819781 24918.7 427.783 8.20732 2 0.00172424 210.088 1 temp/bld_plt1_trep_09_120_T3.mzML2683 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1418 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819777 47170.2 212.391 0.832966 2 0.000244141 293.098 1 temp/bld_plt1_blk_04.mzML1418 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133612 1843 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819728 174636.0 285.03 43.2319 2 0.0198975 460.269 1 temp/skin_10_480_UB.mzML1843 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135932 1777 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819726 67636.9 270.19 3.83343 6 0.000701904 183.102 1 temp/skin_11_720_UB.mzML1777 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013650515 970 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.819721 98924.0 148.22 29.7312 4 0.00811768 273.027 1 temp/skin_04_600_UB.mzML970 1 CCMSLIB00003135932 1767 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819695 51433.9 269.74 3.83343 6 0.000701904 183.102 1 temp/skin_11_0_UB.mzML1767 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679960 2196 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81969 88414.1 343.105 0.538679 10 0.000152588 283.263 1 temp/skin_10_360_UB.mzML2196 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003136870 2270 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819675 122714.0 346.776 1.07736 10 0.000305176 283.263 1 temp/skin_11_480_FH.mzML2270 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 2152 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819667 93910.7 342.565 1.61604 9 0.000457764 283.263 1 temp/bld_plt2_04_720_1.mzML2152 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2941 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819652 66334.6 467.857 6.31891 2 0.00132751 210.087 1 temp/derm_000092451.mzML2941 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2750 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81959 40330.3 429.247 7.62627 2 0.00160217 210.088 1 temp/skin_09_360_UB.mzML2750 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010129864 2058 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819572 76441.4 317.031 1.77634 4 0.000732422 412.322 1 temp/skin_05_600_FH.mzML2058 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00006674961 1326 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819556 361172.0 205.992 82.1258 2 0.0156097 190.087 1 temp/bld_plt1_trep_09_120_T1.mzML1326 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00000567955 1889 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819548 35032.5 292.717 3.25524 8 0.000915527 281.248 1 temp/skin_07_60_UB.mzML1889 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2881 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819527 33780.7 452.25 6.17365 2 0.001297 210.087 1 temp/derm_000092427.mzML2881 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003139085 129 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819526 59033.1 19.2344 3.3047 6 0.00119019 360.15 1 temp/skin_01_0_OF.mzML129 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00010140012 1390 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819522 10328.3 217.77 0.334022 3 9.15527e-05 274.092 1 temp/bld_plt2_03_30_1.mzML1390 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00010141354 2456 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819519 59347.6 383.934 1.37306 3 0.000427246 311.165 1 temp/skin_08_120_OF.mzML2456 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141354 CCMSLIB00010149160 2110 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819446 368090.0 330.799 0.101646 7 6.10352e-05 600.468 1 temp/skin_07_120_FH.mzML2110 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003136870 2254 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819437 105582.0 345.268 0.646415 10 0.000183105 283.263 1 temp/skin_02_720_UB.mzML2254 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819435 163780.0 16.3968 1.08661 2 0.000396729 365.105 1 temp/skin_03_60_FH.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010114338 2709 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819407 67460.7 415.209 1.38061 7 0.000366211 265.253 1 temp/skin_03_600_UB.mzML2709 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003139384 134 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819401 62852.0 20.0154 0.462161 6 9.15527e-05 198.097 1 temp/skin_01_90_OF.mzML134 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00013645927 1847 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.819381 99556.9 286.744 0.31011 8 9.15527e-05 295.227 1 temp/skin_08_60_OF.mzML1847 1 CCMSLIB00013651275 1547 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.819371 37284.8 240.833 1.93766 6 0.000350952 181.122 1 temp/skin_08_240_UB.mzML1547 1 CCMSLIB00003135259 2904 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819356 45522.2 448.843 6.7547 2 0.00141907 210.087 1 temp/derm_000092375.mzML2904 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00004694538 470 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81934 35020.6 71.428 63.759 4 0.0130768 205.084 1 temp/skin_02_720_UB.mzML470 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00004680092 1223 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819332 324006.0 191.306 2.61256 4 0.00112915 432.202 1 temp/bld_plt1_10_360_1.mzML1223 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013651275 1583 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.81931 73284.3 240.735 2.1904 6 0.000396729 181.122 1 temp/skin_03_600_OF.mzML1583 1 CCMSLIB00013651275 1571 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.819237 50093.1 240.942 3.36984 6 0.000610352 181.122 1 temp/skin_09_720_UB.mzML1571 1 CCMSLIB00003135259 2811 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81921 30484.9 441.295 5.95575 2 0.00125122 210.087 1 temp/skin_07_480_OF.mzML2811 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1191 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.81921 225838.0 181.745 1.62817 7 0.000457764 281.153 1 temp/skin_03_30_FH.mzML1191 1 CCMSLIB00000221217 475 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819179 24209.3 72.6928 2.30648 3 0.000671387 291.086 1 temp/skin_03_120_FH.mzML475 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005465665 1513 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819142 114614.0 236.917 0.328653 10 0.000152588 464.283 1 temp/bld_plt1_01_600_1.mzML1513 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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 1.0 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=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""" 1.0 Positive BILELIB19 464.283 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:CCMSLIB00005465665 CCMSLIB00005884957 338 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819131 98661.6 53.399 73.0911 5 0.013382 183.099 1 temp/skin_01_1440_FH.mzML338 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00004680092 1239 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819093 168056.0 192.307 2.82439 4 0.0012207 432.202 1 temp/bld_plt1_05_240_1.mzML1239 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00010145118 1426 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819066 35562.1 212.842 0.520604 2 0.000152588 293.098 1 temp/bld_plt2_blk_01.mzML1426 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005738623 2763 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819061 50351.0 441.235 0.0 5 0.0 279.232 1 temp/bld_plt1_05_60_1.mzML2763 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005720200 442 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819051 17063.3 68.8345 68.5945 3 0.0140686 205.084 1 temp/skin_07_600_FH.mzML442 1 Tryptophan LC-ESI qTof Commercial Naydja M+H 205.098 204.09 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-LIBRARY 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00005720200 CCMSLIB00005776271 2206 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819046 141374.0 340.207 0.893682 6 0.000244141 273.185 1 temp/skin_10_720_UB.mzML2206 1 Massbank:AU281706 17-alpha-Estradiol|Alfatradiol|(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 57-91-0 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-SFFUCWETSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776271 CCMSLIB00003135259 2801 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819031 46652.8 449.138 7.62627 2 0.00160217 210.088 1 temp/bld_plt2_03_720_1.mzML2801 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435594 1516 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.819029 250736.0 232.924 0.506208 13 0.000244141 482.293 1 temp/derm_000092448.mzML1516 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.293 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 482.293 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:CCMSLIB00005435594 CCMSLIB00003135259 2843 ccms_peak/raw_data/skin_blank_26.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818984 34188.9 425.25 7.11785 2 0.00149536 210.087 1 temp/skin_blank_26.mzML2843 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2169 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818974 124918.0 343.884 2.15472 10 0.000610352 283.264 1 temp/bld_plt2_01_240_1.mzML2169 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005758428 637 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818967 44481.7 101.071 1.5726 4 0.000457764 291.087 1 temp/skin_10_30_OF.mzML637 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00013650598 2446 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.818934 47993.1 390.82 1.17294 9 0.000259399 221.154 1 temp/bld_plt2_09_480_1.mzML2446 1 CCMSLIB00013643816 1277 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.818922 228854.0 200.411 2.17089 6 0.000610352 281.153 1 temp/skin_01_600_UB.mzML1277 1 CCMSLIB00000567955 1884 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818901 54556.2 292.292 1.84464 8 0.000518799 281.248 1 temp/skin_02_600_FH.mzML1884 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010145118 1570 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818896 37722.8 246.156 2.70714 3 0.000793457 293.097 1 temp/bld_plt2_07_480_1.mzML1570 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013645344 1538 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.818838 60283.8 237.339 83.6631 5 0.015152 181.122 1 temp/skin_10_480_UB.mzML1538 1 CCMSLIB00003136765 2201 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818784 76517.8 343.777 1.61604 10 0.000457764 283.263 1 temp/bld_plt2_trep_10_120_T2.mzML2201 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005435780 292 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81874 52952.9 46.2592 2.61514 6 0.000823975 315.08 1 temp/bld_plt1_03_90_1.mzML292 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135932 1689 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818727 57456.8 264.927 4.2501 6 0.000778198 183.102 1 temp/skin_01_600_FH.mzML1689 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 2340 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81868 58527.5 363.243 2.27867 8 0.000640869 281.248 1 temp/skin_10_480_UB.mzML2340 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 2029 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818654 39545.5 319.612 0.765038 5 0.000213623 279.232 1 temp/bld_plt1_10_600_1.mzML2029 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005883946 448 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818653 42583.3 68.8848 64.7262 3 0.0132751 205.084 1 temp/skin_03_240_UB.mzML448 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003136870 2220 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81863 128939.0 344.181 0.323208 10 9.15527e-05 283.263 1 temp/skin_10_480_UB.mzML2220 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 2220 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818626 85989.4 342.715 0.0 10 0.0 283.263 1 temp/skin_10_0_OF.mzML2220 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2769 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81862 39754.0 427.857 7.84417 2 0.00164795 210.088 1 temp/skin_05_360_OF.mzML2769 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138556 2347 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81862 49902.4 363.463 2.43906 4 0.000732422 300.29 1 temp/skin_05_1440_OF.mzML2347 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00013654764 1277 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.818613 156466.0 200.291 7.62448 2 0.00184631 242.154 1 temp/bld_plt1_04_240_1.mzML1277 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00003136870 2246 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818606 133175.0 343.829 0.430943 10 0.00012207 283.263 1 temp/skin_03_120_UB.mzML2246 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2741 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818603 37651.9 426.088 7.77153 2 0.00163269 210.088 1 temp/skin_07_720_UB.mzML2741 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010139352 1798 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818593 70282.7 285.644 1.83747 2 0.000762939 415.212 1 temp/bld_plt1_01_120_1.mzML1798 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139352 CCMSLIB00005731255 1916 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818559 100736.0 291.447 2.17016 9 0.000610352 281.248 1 temp/skin_03_360_OF.mzML1916 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135259 2651 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818546 28627.7 424.092 7.26312 2 0.00152588 210.088 1 temp/bld_plt1_04_240_1.mzML2651 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 99 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818529 169299.0 14.9556 1.35357 3 0.000396729 293.098 1 temp/bld_plt2_04_0_1.mzML99 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006366412 612 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818527 24090.5 94.1616 12.8952 3 0.00375366 291.086 1 temp/skin_05_480_UB.mzML612 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005738623 2637 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818504 25298.6 421.55 0.0 5 0.0 279.232 1 temp/bld_plt1_02_60_1.mzML2637 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2033 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818502 47885.0 319.418 0.546456 5 0.000152588 279.232 1 temp/bld_plt2_08_1440_1.mzML2033 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435513 1440 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818466 345064.0 223.564 1.30888 16 0.000610352 466.317 1 temp/derm_000092420.mzML1440 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818463 105385.0 21.4158 1.7668 3 0.000457764 259.092 1 temp/skin_10_60_UB.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006674961 1314 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81845 417861.0 205.944 81.1625 3 0.0154266 190.086 1 temp/bld_plt1_11_120_1.mzML1314 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005435514 1506 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818397 74055.0 232.25 0.408439 12 0.000183105 448.306 1 temp/bld_plt2_trep_10_120_T2.mzML1506 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00003135259 2785 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818396 53401.2 436.039 6.60944 2 0.00138855 210.087 1 temp/derm_000092448.mzML2785 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 3014 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818395 39821.3 470.189 6.7547 2 0.00141907 210.087 1 temp/derm_000092452.mzML3014 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138424 2001 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818386 30117.8 314.981 30.0872 3 0.00915527 304.3 1 temp/bld_plt1_10_600_1.mzML2001 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005884957 351 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818379 116913.0 54.841 72.591 6 0.0132904 183.099 1 temp/skin_02_480_FH.mzML351 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010114338 2704 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818371 19818.8 415.483 2.07092 6 0.000549316 265.252 1 temp/skin_03_120_OF.mzML2704 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005746713 1099 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818315 139675.0 170.573 1.1764 5 0.000427246 363.18 1 temp/skin_07_600_UB.mzML1099 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00000567955 2151 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818311 68380.7 328.337 1.08508 10 0.000305176 281.247 1 temp/skin_03_60_OF.mzML2151 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000223091 489 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818307 51148.4 75.0022 2.20164 4 0.000640869 291.086 1 temp/skin_02_720_FH.mzML489 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00010133244 145 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818301 43661.9 21.4474 0.194694 6 4.57764e-05 235.119 1 temp/skin_10_0_FH.mzML145 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010148019 1881 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818299 60841.0 294.776 0.609763 6 0.000183105 300.29 1 temp/skin_07_0_FH.mzML1881 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010132866 2265 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818248 42497.6 352.541 1.01656 9 0.000259399 255.174 1 temp/skin_05_60_UB.mzML2265 1 4-Methylbenzylidene camphor ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 255.174 254.167 0.0 Cc1ccc(/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1 """InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3/b14-11-""" HEOCBCNFKCOKBX-KAMYIIQDSA-N 3.0 Positive MCE-DRUG 255.174 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22O HEOCBCNFKCOKBX-KAMYIIQDSA-N HEOCBCNFKCOKBX Lipids and lipid-like molecules Prenol lipids Monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010132866 CCMSLIB00013654849 2550 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.818218 52448.9 392.207 3.62118 3 0.00137329 379.238 1 temp/skin_04_600_UB.mzML2550 1 CCMSLIB00005884957 361 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818212 101202.0 55.9611 72.2577 5 0.0132294 183.099 1 temp/skin_02_0_OF.mzML361 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006674961 1322 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818203 272599.0 204.785 81.4836 3 0.0154877 190.086 1 temp/bld_plt2_03_60_1.mzML1322 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00000567955 2327 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818188 51571.8 364.173 1.84464 9 0.000518799 281.248 1 temp/skin_01_1440_FH.mzML2327 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2897 ccms_peak/raw_data/derm_000092428.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818181 46215.2 454.68 6.10102 2 0.00128174 210.087 1 temp/derm_000092428.mzML2897 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005749721 1104 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818154 105923.0 171.476 0.924317 4 0.000335693 363.18 1 temp/skin_10_1440_UB.mzML1104 1 Massbank:PR304010 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005749721 CCMSLIB00005884957 182 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818143 89859.8 27.1718 86.4259 5 0.0158234 183.102 1 temp/skin_10_240_UB.mzML182 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013654764 1279 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.818139 116998.0 201.197 7.18339 2 0.0017395 242.154 1 temp/bld_plt2_07_240_1.mzML1279 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00006674961 1310 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818127 299971.0 205.943 81.0019 3 0.0153961 190.086 1 temp/bld_plt1_02_60_1.mzML1310 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00006118804 2589 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818116 76915.6 415.093 3.78662 5 0.000579834 153.128 1 temp/bld_plt1_trep_10_120_T1.mzML2589 1 D-camphor - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 153.127 0.0 1.0 C[C@@]12CC[C@@H](C1(C)C)CC2=O InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 153.127 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H16O DSSYKIVIOFKYAU-XCBNKYQSSA-N DSSYKIVIOFKYAU Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Camphane monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118804 CCMSLIB00006674961 1320 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818097 455445.0 205.957 81.0019 3 0.0153961 190.086 1 temp/bld_plt1_08_240_1.mzML1320 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00013651275 1576 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.818087 56165.6 240.483 2.52738 6 0.000457764 181.122 1 temp/skin_04_600_UB.mzML1576 1 CCMSLIB00013655151 319 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.818077 28814.2 49.2794 2.53132 6 0.000595093 235.093 1 temp/bld_plt2_09_240_1.mzML319 1 CCMSLIB00003135932 1658 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818065 64495.6 255.914 4.16677 6 0.000762939 183.102 1 temp/skin_05_60_FH.mzML1658 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645344 1531 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.818017 40388.3 237.349 84.9269 5 0.0153809 181.122 1 temp/skin_07_600_OF.mzML1531 1 CCMSLIB00010114338 2595 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818006 43239.4 413.11 0.920407 8 0.000244141 265.253 1 temp/bld_plt2_02_30_1.mzML2595 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010145118 765 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.818005 28273.2 114.937 1.04121 2 0.000305176 293.098 1 temp/bld_plt1_blk_05.mzML765 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006685308 1415 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817989 140176.0 213.654 1.25887 11 0.000671387 533.325 1 temp/derm_000092454.mzML1415 1 TAUROCHOLIC ACID ESI qTof isolated MoNA MoNA:MoNA036579 M+NH4 533.326 0.0 1.0 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""" 3.0 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:CCMSLIB00006685308 CCMSLIB00010145118 1467 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817988 46344.1 226.801 0.520604 2 0.000152588 293.098 1 temp/bld_plt2_08_1440_1.mzML1467 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136870 2705 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817953 180066.0 414.563 0.754151 10 0.000213623 283.263 1 temp/skin_03_600_UB.mzML2705 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 1792 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81795 43246.8 276.952 0.0 5 0.0 279.232 1 temp/skin_05_30_UB.mzML1792 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005736064 2533 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817921 31860.1 393.802 1.41061 9 0.000396729 281.247 1 temp/skin_02_600_FH.mzML2533 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005877199 1247 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817908 71459.0 191.385 2.33503 2 0.000976562 418.223 1 temp/bld_plt2_04_120_1.mzML1247 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00010133244 141 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817876 61253.6 21.1617 0.324491 5 7.62939e-05 235.119 1 temp/skin_07_480_FH.mzML141 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135259 2848 ccms_peak/raw_data/diphen_calcurve_blk_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817857 24914.4 434.936 6.89996 2 0.00144958 210.087 1 temp/diphen_calcurve_blk_3.mzML2848 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010125664 2263 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817848 52700.5 344.418 0.805356 8 0.000213623 265.253 1 temp/skin_11_240_OF.mzML2263 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010135642 1657 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817826 85469.9 256.304 0.677684 10 0.000305176 450.322 1 temp/derm_000092447.mzML1657 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00005774649 2221 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817814 185430.0 339.772 1.22881 5 0.000335693 273.185 1 temp/skin_03_120_OF.mzML2221 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003135259 2923 ccms_peak/raw_data/skin_blank_31.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817785 46417.5 440.247 7.40838 2 0.0015564 210.088 1 temp/skin_blank_31.mzML2923 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005731255 1891 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817777 61562.9 292.221 2.06165 7 0.000579834 281.248 1 temp/skin_07_360_FH.mzML1891 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010145118 308 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817758 41397.6 46.3858 1.45769 2 0.000427246 293.098 1 temp/bld_plt2_trep_07_120_T1.mzML308 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006674961 1331 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817751 307554.0 204.592 81.5639 3 0.0155029 190.087 1 temp/bld_plt2_01_30_1.mzML1331 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010133612 1838 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817751 224621.0 282.807 43.4308 2 0.019989 460.269 1 temp/skin_10_120_FH.mzML1838 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010149160 2159 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817734 84619.4 330.769 0.406584 7 0.000244141 600.468 1 temp/skin_05_120_OF.mzML2159 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006675278 151 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817731 143402.0 22.1201 1.64901 2 0.000427246 259.092 1 temp/skin_11_720_UB.mzML151 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006116803 196 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81773 21343.4 29.634 0.926961 4 0.000167847 181.072 1 temp/bld_plt2_11_60_1.mzML196 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116803 CCMSLIB00003135259 2799 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817724 37319.8 433.035 6.46417 2 0.00135803 210.087 1 temp/skin_03_120_FH.mzML2799 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1752 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81772 53704.1 270.303 4.0001 6 0.000732422 183.102 1 temp/skin_07_360_FH.mzML1752 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2658 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81769 36791.6 425.033 7.04522 2 0.0014801 210.087 1 temp/bld_plt1_03_360_1.mzML2658 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1115 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817655 49079.5 166.849 1.04121 3 0.000305176 293.098 1 temp/bld_plt1_blk_04.mzML1115 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000567955 2234 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817644 155980.0 353.161 2.82121 6 0.000793457 281.248 1 temp/bld_plt2_10_240_1.mzML2234 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 2734 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817622 33805.1 434.156 0.874329 4 0.000244141 279.232 1 temp/bld_plt2_trep_09_120_T1.mzML2734 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010129864 2060 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817615 67926.3 317.141 1.11021 4 0.000457764 412.321 1 temp/skin_04_240_FH.mzML2060 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003135259 2673 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817573 42284.4 420.43 6.97259 2 0.00146484 210.087 1 temp/derm_000092432.mzML2673 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 2796 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817567 77609.8 448.131 2.7127 7 0.000762939 281.248 1 temp/bld_plt1_02_480_1.mzML2796 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000221217 480 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817551 35488.6 75.0603 2.93552 4 0.000854492 291.086 1 temp/skin_10_600_OF.mzML480 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006674961 1310 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817538 461987.0 205.343 81.8047 3 0.0155487 190.087 1 temp/bld_plt1_11_600_1.mzML1310 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00013651275 1554 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.817508 52625.7 240.16 2.44313 7 0.000442505 181.122 1 temp/skin_09_480_OF.mzML1554 1 CCMSLIB00006709940 1984 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817429 51987.0 309.445 2.51523 2 0.000732422 291.196 1 temp/bld_plt2_11_240_1.mzML1984 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00005738623 2604 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817429 35281.2 417.08 0.765038 5 0.000213623 279.232 1 temp/bld_plt1_trep_07_120_T3.mzML2604 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005774649 2217 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817429 267614.0 339.448 1.34052 5 0.000366211 273.185 1 temp/skin_03_240_UB.mzML2217 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00010102901 108 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817425 753422.0 15.6981 0.539221 4 0.000106812 198.085 1 temp/skin_09_480_OF.mzML108 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00006674961 1321 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817411 344268.0 204.246 82.0456 3 0.0155945 190.087 1 temp/bld_plt2_01_1440_1.mzML1321 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81741 155090.0 21.7066 2.00237 2 0.000518799 259.093 1 temp/skin_01_600_FH.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013651275 1564 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.817404 84146.9 239.727 2.69587 6 0.000488281 181.122 1 temp/skin_04_480_UB.mzML1564 1 CCMSLIB00006363329 735 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817402 18609.7 111.639 10.0896 2 0.00196838 195.088 1 temp/bld_plt2_09_720_1.mzML735 1 Caffeine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 195.09 194.08 1.0 O=C1C2=C(N=CN2C)N(C(=O)N1C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1.0 Positive BMDMS-NP 195.09 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:CCMSLIB00006363329 CCMSLIB00003135259 2744 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817397 35028.8 427.878 6.60944 2 0.00138855 210.087 1 temp/skin_09_90_UB.mzML2744 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2823 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817395 36062.9 446.99 6.46417 2 0.00135803 210.087 1 temp/derm_000092372.mzML2823 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006674961 1316 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817392 399360.0 205.467 81.4033 2 0.0154724 190.086 1 temp/bld_plt1_10_120_1.mzML1316 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010133612 1873 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817362 173112.0 284.627 42.6352 2 0.0196228 460.269 1 temp/skin_03_480_OF.mzML1873 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013649586 2539 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.817346 127129.0 396.612 1.39918 9 0.000915527 654.331 1 temp/derm_000092452.mzML2539 1 CCMSLIB00005774649 2204 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81734 252007.0 338.358 0.0 5 0.0 273.185 1 temp/skin_04_0_UB.mzML2204 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003135259 2504 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817312 29361.2 400.164 7.11785 2 0.00149536 210.087 1 temp/bld_plt1_11_120_1.mzML2504 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 2665 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817283 32061.9 424.81 2.49569 7 0.000701904 281.248 1 temp/bld_plt1_01_0_1.mzML2665 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2730 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817266 28956.6 429.146 6.68207 2 0.00140381 210.087 1 temp/skin_08_240_UB.mzML2730 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005463909 1850 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817259 114925.0 291.507 0.597917 11 0.000213623 357.279 1 temp/bld_plt2_02_30_1.mzML1850 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00003135259 3081 ccms_peak/raw_data/diphen_calcurve_250ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817241 35429.7 459.685 6.7547 2 0.00141907 210.087 1 temp/diphen_calcurve_250ngmL_1.mzML3081 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655185 990 ccms_peak/raw_data/skin_blank_30.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.817239 44140.2 146.633 2.11595 7 0.000579834 274.031 1 temp/skin_blank_30.mzML990 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003139945 1633 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817239 76598.5 252.915 2.4527 11 0.000915527 373.274 1 temp/derm_000092421.mzML1633 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00000221217 523 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817216 21138.8 81.6454 3.25004 3 0.000946045 291.086 1 temp/skin_07_90_OF.mzML523 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00004680092 1244 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817213 166465.0 191.824 3.6717 5 0.00158691 432.203 1 temp/bld_plt2_02_360_1.mzML1244 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00010145118 196 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817194 45224.2 29.4275 0.832966 2 0.000244141 293.098 1 temp/bld_plt1_blk_01.mzML196 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013651275 1553 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.817183 44998.0 241.199 1.76917 6 0.000320435 181.122 1 temp/skin_08_360_UB.mzML1553 1 CCMSLIB00006675278 147 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817137 142374.0 21.5788 1.53123 2 0.000396729 259.092 1 temp/skin_09_600_FH.mzML147 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010149160 2287 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817118 141305.0 353.439 0.203292 7 0.00012207 600.468 1 temp/skin_02_600_UB.mzML2287 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010133612 1841 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817105 148848.0 284.256 42.7015 2 0.0196533 460.269 1 temp/skin_05_1440_OF.mzML1841 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005435780 206 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817087 52751.4 31.5782 3.00256 4 0.000946045 315.08 1 temp/bld_plt1_trep_10_120_T3.mzML206 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135259 2700 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817069 45574.6 430.067 7.11785 2 0.00149536 210.087 1 temp/bld_plt1_05_1440_1.mzML2700 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000577480 2210 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817059 209641.0 340.34 8.33522 2 0.00357056 428.374 1 temp/skin_07_360_OF.mzML2210 1 Sorbitane Monooleate - Polysorbate 20 in-source fragment LC-ESI qTof Lysate PDorrestein AMelnik M+H 428.37 0.0 0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 3.0 Positive GNPS-LIBRARY 428.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H44O6 NWGKJDSIEKMTRX-UHFFFAOYSA-N NWGKJDSIEKMTRX Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577480 CCMSLIB00003136870 2193 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817058 67138.9 343.381 1.93925 9 0.000549316 283.264 1 temp/bld_plt2_03_240_1.mzML2193 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005463880 1866 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81705 258026.0 292.659 0.25625 14 9.15527e-05 357.279 1 temp/bld_plt1_02_90_1.mzML1866 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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) 1.0 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00003136870 2613 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817033 88644.5 414.814 1.29283 9 0.000366211 283.263 1 temp/bld_plt2_04_1440_1.mzML2613 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010133612 1881 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817027 96146.4 285.271 42.171 2 0.0194092 460.269 1 temp/skin_11_600_OF.mzML1881 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006367396 792 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817006 53987.4 123.417 12.6855 4 0.00369263 291.086 1 temp/skin_10_360_OF.mzML792 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003136870 2185 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.817003 58121.2 342.792 1.72377 8 0.000488281 283.263 1 temp/bld_plt2_04_120_1.mzML2185 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00004680092 1246 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816998 225764.0 192.241 2.96561 4 0.00128174 432.202 1 temp/bld_plt2_10_240_1.mzML1246 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013651275 1560 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.816993 63912.2 240.541 1.68492 6 0.000305176 181.122 1 temp/skin_05_30_FH.mzML1560 1 CCMSLIB00003135259 2801 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816973 52712.6 438.38 6.5368 2 0.00137329 210.087 1 temp/derm_000092418.mzML2801 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010148019 1919 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816973 63908.3 295.466 0.914644 7 0.000274658 300.29 1 temp/skin_05_120_FH.mzML1919 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010145118 1756 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816972 56690.0 276.586 0.104121 3 3.05176e-05 293.098 1 temp/bld_plt1_05_240_1.mzML1756 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005464192 304 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816967 31663.1 45.9056 0.697071 5 0.00012207 175.119 1 temp/skin_09_720_UB.mzML304 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00013654764 1302 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.816965 78771.3 201.356 8.50665 2 0.00205994 242.154 1 temp/skin_08_720_FH.mzML1302 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00006681219 197 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816937 244642.0 29.2791 0.261401 5 4.57764e-05 175.119 1 temp/skin_04_30_UB.mzML197 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010145118 22 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816932 39197.3 3.43417 0.728845 2 0.000213623 293.098 1 temp/bld_plt1_02_90_1.mzML22 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006679960 2257 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816911 160431.0 343.057 0.646415 11 0.000183105 283.263 1 temp/skin_11_1440_UB.mzML2257 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003135932 1638 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816877 52390.5 256.311 3.00007 6 0.000549316 183.102 1 temp/skin_01_0_UB.mzML1638 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000577480 2176 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816855 852831.0 338.486 8.69142 3 0.00372314 428.374 1 temp/skin_07_1440_FH.mzML2176 1 Sorbitane Monooleate - Polysorbate 20 in-source fragment LC-ESI qTof Lysate PDorrestein AMelnik M+H 428.37 0.0 0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 3.0 Positive GNPS-LIBRARY 428.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H44O6 NWGKJDSIEKMTRX-UHFFFAOYSA-N NWGKJDSIEKMTRX Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577480 CCMSLIB00005735992 1789 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816855 119924.0 273.54 47.1306 2 0.0154114 327.008 1 temp/skin_02_720_UB.mzML1789 1 Massbank:EQ332002 Niclosamide|5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide ESI Hybrid FT Isolated Massbank Massbank M+H 326.993 0.0 1.0 50-65-7 C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O 1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) 3.0 Positive MASSBANK 326.993 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RJMUSRYZPJIFPJ-UHFFFAOYSA-N RJMUSRYZPJIFPJ Benzenoids Benzene and substituted derivatives Anilides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005735992 CCMSLIB00005738623 2118 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816852 57255.7 322.777 1.42078 6 0.000396729 279.232 1 temp/skin_11_30_UB.mzML2118 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005746713 1123 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816833 122244.0 171.346 1.59655 4 0.000579834 363.179 1 temp/skin_11_30_UB.mzML1123 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010133612 1842 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816816 116768.0 284.394 42.7678 2 0.0196838 460.269 1 temp/skin_09_1440_OF.mzML1842 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013647550 2226 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.816791 120494.0 346.166 0.918289 4 0.000305176 332.331 1 temp/derm_000092452.mzML2226 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00013651275 1557 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.816791 36752.0 240.722 2.27464 6 0.000411987 181.122 1 temp/skin_08_480_UB.mzML1557 1 CCMSLIB00006679960 2221 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816788 67595.9 341.76 0.861887 11 0.000244141 283.263 1 temp/skin_08_600_FH.mzML2221 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010125664 2253 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816778 29851.6 345.97 1.72576 9 0.000457764 265.253 1 temp/skin_05_600_UB.mzML2253 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00003135932 1930 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816768 46430.0 293.333 3.83343 7 0.000701904 183.102 1 temp/skin_11_0_OF.mzML1930 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654764 1287 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.816748 140565.0 200.558 7.18339 2 0.0017395 242.154 1 temp/bld_plt1_03_360_1.mzML1287 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00013653235 2309 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.816739 73571.6 357.908 0.390797 4 0.00012207 312.362 1 temp/skin_10_30_FH.mzML2309 1 CCMSLIB00005435515 1456 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816718 109091.0 232.942 1.84398 10 0.000793457 430.296 1 temp/bld_plt1_02_480_1.mzML1456 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00003139980 995 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816708 41010.3 152.137 1.74275 6 0.000305176 175.112 1 temp/skin_03_120_OF.mzML995 1 Spectral Match to (-)-Perillyl alcohol from NIST14 ESI QqQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+Na 175.112 0.0 1.0 18457551 3.0 Positive GNPS-NIST14-MATCHES 175.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139980 CCMSLIB00005884957 349 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816686 90084.4 54.1343 73.2578 5 0.0134125 183.099 1 temp/skin_10_60_OF.mzML349 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005884957 354 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816619 176443.0 54.1559 73.0078 5 0.0133667 183.099 1 temp/skin_11_90_OF.mzML354 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651275 1548 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.816609 52127.9 240.679 2.10615 6 0.00038147 181.122 1 temp/skin_05_60_UB.mzML1548 1 CCMSLIB00005731255 2162 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816581 25078.4 328.332 2.06165 7 0.000579834 281.248 1 temp/skin_03_480_OF.mzML2162 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010114338 2158 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81655 50812.6 343.73 0.690305 8 0.000183105 265.253 1 temp/bld_plt1_05_1440_1.mzML2158 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005738623 1970 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816529 41491.1 312.178 0.546456 6 0.000152588 279.232 1 temp/bld_plt1_01_600_1.mzML1970 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651275 1561 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.816506 63825.9 240.135 2.27464 7 0.000411987 181.122 1 temp/skin_04_360_FH.mzML1561 1 CCMSLIB00005738623 2760 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816494 30154.7 437.896 0.655747 5 0.000183105 279.232 1 temp/bld_plt2_02_720_1.mzML2760 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2761 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816464 27923.0 434.014 6.02839 2 0.00126648 210.087 1 temp/skin_07_1440_OF.mzML2761 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013645344 1557 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.81646 87959.7 238.077 84.2528 6 0.0152588 181.122 1 temp/skin_03_90_OF.mzML1557 1 CCMSLIB00013654763 1379 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.816442 81455.8 213.873 1.23342 2 0.000335693 272.165 1 temp/bld_plt2_10_240_1.mzML1379 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00006674961 1317 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816426 495019.0 205.613 81.7244 4 0.0155334 190.087 1 temp/bld_plt2_10_720_1.mzML1317 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003136765 2264 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816404 109123.0 344.24 0.107736 11 3.05176e-05 283.263 1 temp/skin_11_120_UB.mzML2264 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003136870 2224 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816346 90726.3 342.999 0.107736 10 3.05176e-05 283.263 1 temp/skin_09_480_FH.mzML2224 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006674961 1309 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816327 216431.0 204.966 81.0019 3 0.0153961 190.086 1 temp/bld_plt1_10_1440_1.mzML1309 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003134529 1517 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816322 61592.1 228.403 1.04121 4 0.000305176 293.098 1 temp/bld_plt1_blk_03.mzML1517 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00005736064 2143 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816318 74024.6 328.895 0.217016 10 6.10352e-05 281.247 1 temp/skin_03_30_OF.mzML2143 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005883846 116 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816309 94107.5 17.4747 1.92745 6 0.000350952 182.081 1 temp/derm_000092384.mzML116 1 L-TYROSINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883846 CCMSLIB00000567955 2278 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816257 83503.0 349.763 2.60419 7 0.000732422 281.248 1 temp/skin_08_360_FH.mzML2278 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005731255 1896 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816234 106702.0 291.105 3.25524 9 0.000915527 281.248 1 temp/skin_09_0_OF.mzML1896 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003138424 2028 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816213 42965.4 313.955 29.3852 3 0.00894165 304.3 1 temp/skin_01_1440_OF.mzML2028 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005435594 1533 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816184 64338.3 232.604 1.39207 10 0.000671387 482.294 1 temp/derm_000092454.mzML1533 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.293 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 482.293 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:CCMSLIB00005435594 CCMSLIB00003135932 1968 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816172 34375.4 306.087 4.91679 6 0.000900269 183.102 1 temp/skin_08_60_FH.mzML1968 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655151 309 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.816159 40182.9 48.2147 2.53132 6 0.000595093 235.093 1 temp/bld_plt2_07_0_1.mzML309 1 CCMSLIB00003135796 1015 ccms_peak/raw_data/derm_000092381.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816152 41246.1 153.371 0.562988 3 0.000152588 271.032 1 temp/derm_000092381.mzML1015 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010133612 1860 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816146 157838.0 284.235 43.0993 2 0.0198364 460.269 1 temp/skin_04_480_FH.mzML1860 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006674961 1331 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816127 313740.0 206.083 81.1625 2 0.0154266 190.086 1 temp/bld_plt2_10_240_1.mzML1331 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010151338 2512 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81612 78793.3 381.781 1.83918 5 0.000732422 398.233 1 temp/skin_11_30_FH.mzML2512 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00000567955 2278 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816102 99893.9 353.333 1.3021 7 0.000366211 281.247 1 temp/skin_10_240_OF.mzML2278 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005746713 1084 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816089 120114.0 170.994 0.756259 4 0.000274658 363.18 1 temp/skin_01_0_UB.mzML1084 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00005884957 347 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816075 91028.3 53.6657 71.5076 5 0.013092 183.099 1 temp/skin_01_90_FH.mzML347 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013655185 965 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.816051 43032.6 147.361 2.45005 7 0.000671387 274.031 1 temp/bld_plt1_trep_10_120_T3.mzML965 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00000221217 584 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816046 35058.0 89.7924 3.1452 3 0.000915527 291.086 1 temp/skin_11_600_FH.mzML584 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006363101 738 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81604 26346.9 112.74 10.5589 2 0.00205994 195.088 1 temp/bld_plt2_09_480_1.mzML738 1 Caffeine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 195.09 194.08 1.0 O=C1C2=C(N=CN2C)N(C(=O)N1C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1.0 Positive BMDMS-NP 195.09 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:CCMSLIB00006363101 CCMSLIB00003135932 1787 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816036 71319.4 269.964 3.58342 6 0.000656128 183.102 1 temp/skin_03_1440_UB.mzML1787 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010144920 1872 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816023 45688.8 285.265 0.479384 3 0.000152588 318.3 1 temp/skin_03_90_FH.mzML1872 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00005884957 756 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.816015 103552.0 116.681 85.1757 5 0.0155945 183.102 1 temp/derm_000092379.mzML756 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010149161 2155 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815977 2565350.0 331.345 0.609876 13 0.000366211 600.468 1 temp/skin_07_0_UB.mzML2155 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149161 CCMSLIB00013643816 1278 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.815975 96500.7 200.669 3.03924 5 0.000854492 281.154 1 temp/skin_09_60_UB.mzML1278 1 CCMSLIB00003135259 2783 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815964 35959.1 433.245 6.31891 2 0.00132751 210.087 1 temp/skin_05_120_UB.mzML2783 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000221371 104 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815955 989643.0 15.2201 2.43957 4 0.000366211 150.113 1 temp/skin_05_720_UB.mzML104 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010145118 1017 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81594 55551.2 151.639 1.45769 3 0.000427246 293.098 1 temp/bld_plt1_blk_04.mzML1017 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006674961 1325 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815908 472508.0 205.181 81.7244 2 0.0155334 190.087 1 temp/bld_plt2_03_120_1.mzML1325 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005883946 448 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815892 35354.0 68.1937 64.0566 4 0.0131378 205.084 1 temp/skin_11_30_OF.mzML448 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00000567955 1888 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815883 105837.0 291.868 1.95315 8 0.000549316 281.248 1 temp/skin_09_1440_OF.mzML1888 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005746713 1106 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815862 94229.0 171.492 0.840288 4 0.000305176 363.18 1 temp/skin_05_30_UB.mzML1106 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003135259 2934 ccms_peak/raw_data/diphen_calcurve_1000ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815857 31674.1 438.089 6.5368 2 0.00137329 210.087 1 temp/diphen_calcurve_1000ngmL_1.mzML2934 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 351 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815856 87787.9 54.6813 73.7578 5 0.013504 183.1 1 temp/skin_08_60_FH.mzML351 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006367396 489 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815856 27224.1 76.0694 11.5323 3 0.00335693 291.087 1 temp/skin_03_720_UB.mzML489 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003139384 135 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815843 129635.0 20.0487 1.69459 7 0.000335693 198.097 1 temp/skin_09_0_UB.mzML135 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00003135259 2720 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815832 28136.9 429.905 7.6989 2 0.00161743 210.088 1 temp/bld_plt1_11_0_1.mzML2720 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010149160 2148 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81583 64343.6 332.199 0.304938 6 0.000183105 600.468 1 temp/skin_04_240_OF.mzML2148 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003136765 2676 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815765 71969.6 414.147 0.538679 9 0.000152588 283.263 1 temp/skin_08_720_OF.mzML2676 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013651275 1558 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.815765 79189.3 239.854 2.69587 7 0.000488281 181.122 1 temp/skin_05_0_UB.mzML1558 1 CCMSLIB00010145118 1383 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81575 54686.6 212.751 0.520604 3 0.000152588 293.098 1 temp/bld_plt2_05_360_1.mzML1383 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654764 1302 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.815746 153225.0 200.471 7.30942 2 0.00177002 242.154 1 temp/bld_plt2_trep_10_120_T1.mzML1302 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00003060632 1002 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815734 29134.7 155.179 0.562988 2 0.000152588 271.032 1 temp/bld_plt2_08_360_1.mzML1002 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00013654623 1026 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.815678 41429.7 159.354 3.57198 6 0.00106812 299.027 1 temp/bld_plt1_07_30_1.mzML1026 1 CCMSLIB00005884957 353 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815648 96040.0 55.1491 73.2578 5 0.0134125 183.099 1 temp/skin_02_360_UB.mzML353 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010110368 1849 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815633 76328.8 292.342 1.46372 11 0.000549316 375.29 1 temp/bld_plt2_08_0_1.mzML1849 1 DEOXYCHOLIC ACID CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 375.289 0.0 1.0 CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C """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""" 3.0 Positive BERKELEY-LAB 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 KXGVEGMKQFWNSR-UHFFFAOYSA-N KXGVEGMKQFWNSR Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010110368 CCMSLIB00006675278 154 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815606 111075.0 22.4031 2.35573 3 0.000610352 259.093 1 temp/skin_02_720_UB.mzML154 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010150835 188 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815587 56008.8 28.3053 1.46996 3 0.000244141 166.086 1 temp/derm_000092455.mzML188 1 L-phenylalanine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 166.086 165.079 1.0 N[C@@H](Cc1ccccc1)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""" COLNVLDHVKWLRT-QMMMGPOBSA-N 3.0 Positive MCE-DRUG 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010150835 CCMSLIB00013643816 1190 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.8155 324065.0 181.961 2.60507 6 0.000732422 281.154 1 temp/skin_11_600_UB.mzML1190 1 CCMSLIB00010145118 1365 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815498 70484.2 211.972 1.04121 2 0.000305176 293.098 1 temp/bld_plt2_02_360_1.mzML1365 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010152594 2203 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815454 315061.0 341.123 0.218639 2 6.10352e-05 279.159 1 temp/skin_10_1440_UB.mzML2203 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003138424 2000 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815452 25334.2 315.83 30.1875 3 0.00918579 304.3 1 temp/bld_plt2_04_360_1.mzML2000 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135915 131 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815431 49067.3 19.4947 2.03365 5 0.000732422 360.15 1 temp/skin_02_90_FH.mzML131 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+NH4 360.151 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.151 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:CCMSLIB00003135915 CCMSLIB00005884957 357 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815429 156864.0 54.6557 73.6745 5 0.0134888 183.099 1 temp/skin_09_480_OF.mzML357 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005746713 1100 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815411 111451.0 171.328 0.420144 5 0.000152588 363.18 1 temp/skin_07_0_OF.mzML1100 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00004680092 1237 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815402 165334.0 192.123 2.96561 4 0.00128174 432.202 1 temp/bld_plt1_07_120_1.mzML1237 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003138672 132 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815383 110279.0 19.5749 6.36325 5 0.0010376 163.06 1 temp/skin_01_360_FH.mzML132 1 Spectral Match to D-(+)-Mannose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 163.061 0.0 1.0 3458284 3.0 Positive GNPS-NIST14-MATCHES 163.061 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138672 CCMSLIB00005738623 2869 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815382 30263.8 455.138 1.09291 4 0.000305176 279.232 1 temp/bld_plt2_11_360_1.mzML2869 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005746713 1086 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815377 98418.1 171.216 0.67223 5 0.000244141 363.18 1 temp/skin_02_120_UB.mzML1086 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003135259 2735 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815363 38744.0 426.735 6.97259 2 0.00146484 210.087 1 temp/skin_08_30_OF.mzML2735 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013653279 918 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.815338 25411.9 142.661 4.84192 5 210.135 211.144 1 temp/bld_plt1_04_60_1.mzML918 1 related spectra of 'nortriptyline (Delta Mass:14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+2H 211.143 0.0 2.0 3.0 Positive PRIVATE-USER 211.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653279 CCMSLIB00003135796 990 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815337 28951.8 154.01 0.900782 3 0.000244141 271.032 1 temp/bld_plt1_trep_07_120_T3.mzML990 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135259 2972 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815328 39034.1 467.066 6.82733 2 0.00143433 210.087 1 temp/derm_000092426.mzML2972 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006674961 1324 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815322 376568.0 204.238 81.8047 2 0.0155487 190.087 1 temp/bld_plt2_09_240_1.mzML1324 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010125870 2631 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815283 35603.8 415.764 0.913467 6 0.000244141 267.268 1 temp/derm_000092373.mzML2631 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00005877199 1222 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81528 65519.2 191.647 2.408 2 0.00100708 418.223 1 temp/bld_plt2_07_240_1.mzML1222 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00003136870 2658 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815258 95513.4 412.149 1.07736 9 0.000305176 283.263 1 temp/skin_08_600_FH.mzML2658 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010149160 2096 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815226 192834.0 328.028 0.50823 6 0.000305176 600.468 1 temp/skin_07_90_FH.mzML2096 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010133612 1869 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815216 116587.0 285.68 42.9667 2 0.0197754 460.269 1 temp/skin_03_240_OF.mzML1869 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005884957 345 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815216 78884.9 54.1072 73.0078 5 0.0133667 183.099 1 temp/skin_01_360_UB.mzML345 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010145118 1422 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815207 33395.6 214.968 0.832966 2 0.000244141 293.098 1 temp/bld_plt1_blk_05.mzML1422 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006674961 1318 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815207 254564.0 204.822 81.5639 2 0.0155029 190.087 1 temp/bld_plt2_01_480_1.mzML1318 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010140010 1417 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815206 60211.2 222.262 1.22475 4 0.000335693 274.092 1 temp/bld_plt1_03_360_1.mzML1417 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00003138424 2065 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815201 50772.4 315.33 29.2849 3 0.00891113 304.3 1 temp/skin_05_90_UB.mzML2065 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00000221217 331 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815173 47663.1 49.7002 3.25004 4 0.000946045 291.086 1 temp/skin_11_600_FH.mzML331 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010145118 1478 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815155 45437.0 228.016 0.937087 2 0.000274658 293.098 1 temp/bld_plt2_05_360_1.mzML1478 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010111615 188 ccms_peak/raw_data/skin_blank_29.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815137 23639.9 28.5063 0.518153 5 0.000106812 206.139 1 temp/skin_blank_29.mzML188 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00010114338 2219 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815125 331081.0 345.043 1.38061 8 0.000366211 265.253 1 temp/skin_08_1440_FH.mzML2219 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003137084 2011 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815121 51254.1 314.378 3.00864 4 0.000915527 304.3 1 temp/derm_000092372.mzML2011 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias Cat 304.299 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.299 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137084 CCMSLIB00006674961 1334 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815057 623390.0 205.004 81.3231 3 0.0154572 190.086 1 temp/bld_plt2_04_120_1.mzML1334 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00000567923 2119 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815047 52474.4 328.447 1.62762 9 0.000457764 281.247 1 temp/skin_02_1440_OF.mzML2119 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013651275 1597 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.815038 66699.4 241.323 3.03286 6 0.000549316 181.122 1 temp/skin_11_30_FH.mzML1597 1 CCMSLIB00000567955 2227 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815038 119783.0 351.517 3.03823 6 0.000854492 281.248 1 temp/bld_plt2_03_60_1.mzML2227 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567923 2149 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.815028 46952.2 327.979 4.0148 9 0.00112915 281.248 1 temp/skin_11_1440_FH.mzML2149 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005465559 1520 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814972 295993.0 236.858 0.0657306 12 3.05176e-05 464.283 1 temp/bld_plt1_09_360_1.mzML1520 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 1.0 [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""" 1.0 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 CCMSLIB00010144920 1835 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814964 60161.1 283.844 0.191753 3 6.10352e-05 318.3 1 temp/skin_08_480_UB.mzML1835 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00003136025 1976 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814957 28769.1 313.301 2.90834 3 0.00088501 304.3 1 temp/bld_plt1_10_360_1.mzML1976 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010102901 104 ccms_peak/raw_data/skin_09_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814951 743038.0 15.38 0.154063 4 3.05176e-05 198.085 1 temp/skin_09_90_OF.mzML104 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003136870 2192 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814916 91082.8 342.659 2.15472 8 0.000610352 283.264 1 temp/bld_plt2_11_240_1.mzML2192 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006674961 1310 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814914 369266.0 205.71 81.0822 2 0.0154114 190.086 1 temp/bld_plt1_04_240_1.mzML1310 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00006679139 121 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814907 24762.5 18.2017 0.953117 4 0.000167847 176.103 1 temp/derm_000092380.mzML121 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00005746713 1093 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814904 81800.5 170.943 1.1764 5 0.000427246 363.18 1 temp/skin_08_60_UB.mzML1093 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00013647776 1866 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.814897 290275.0 294.965 3.4406 7 0.00088501 257.227 1 temp/bld_plt2_08_480_1.mzML1866 1 CCMSLIB00000205903 161 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814891 32087.0 24.3152 1.32943 4 0.000320435 241.031 1 temp/bld_plt1_04_600_1.mzML161 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00005884957 292 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814858 121874.0 44.3406 73.5912 5 0.0134735 183.099 1 temp/skin_03_0_FH.mzML292 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010135642 1505 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814851 102652.0 235.764 0.0 10 0.0 450.321 1 temp/bld_plt2_04_360_1.mzML1505 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00000567955 1917 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814827 56212.8 292.313 2.06165 9 0.000579834 281.248 1 temp/skin_09_600_FH.mzML1917 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010150329 2407 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814827 106445.0 372.737 0.374098 6 0.00012207 326.305 1 temp/skin_09_480_UB.mzML2407 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150329 CCMSLIB00003135259 2792 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814824 32323.3 432.186 6.46417 2 0.00135803 210.087 1 temp/skin_08_360_FH.mzML2792 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1492 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814806 44019.5 228.431 0.728845 3 0.000213623 293.098 1 temp/bld_plt2_05_90_1.mzML1492 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2745 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814763 28176.8 431.468 7.11785 2 0.00149536 210.087 1 temp/skin_08_60_UB.mzML2745 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000221715 534 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814741 33347.0 82.1715 5.92507 5 0.0010376 175.119 1 temp/skin_08_600_FH.mzML534 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00003135259 3179 ccms_peak/raw_data/diphen_calcurve_blk_5.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814739 32950.9 471.7 6.7547 2 0.00141907 210.087 1 temp/diphen_calcurve_blk_5.mzML3179 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654764 1305 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.81472 124007.0 200.285 7.24641 2 0.00175476 242.154 1 temp/bld_plt2_05_360_1.mzML1305 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00006679960 2231 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814718 67136.3 342.236 1.40057 11 0.000396729 283.263 1 temp/skin_08_360_FH.mzML2231 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010114338 2257 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814713 66042.9 345.257 2.18597 8 0.000579834 265.252 1 temp/skin_03_60_OF.mzML2257 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010145118 1559 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814706 40766.5 244.55 0.312362 2 9.15527e-05 293.098 1 temp/bld_plt2_02_360_1.mzML1559 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1883 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814691 51560.9 287.873 3.91676 6 0.000717163 183.102 1 temp/skin_05_600_UB.mzML1883 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1853 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814665 62401.6 285.221 3.41675 6 0.00062561 183.102 1 temp/skin_05_0_OF.mzML1853 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884957 199 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814655 105088.0 29.2275 85.6758 5 0.015686 183.102 1 temp/skin_09_480_OF.mzML199 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643816 1202 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.814625 256667.0 181.493 3.69051 6 0.0010376 281.154 1 temp/skin_11_30_FH.mzML1202 1 CCMSLIB00005738623 2101 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814623 61428.1 324.947 0.765038 6 0.000213623 279.232 1 temp/skin_04_0_FH.mzML2101 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 818 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814622 54015.2 121.919 0.832966 3 0.000244141 293.098 1 temp/bld_plt1_blk_03.mzML818 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005883946 425 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814613 40326.8 66.2557 64.503 3 0.0132294 205.084 1 temp/skin_05_240_FH.mzML425 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003136870 2680 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814597 41273.8 413.741 1.07736 8 0.000305176 283.263 1 temp/skin_04_480_FH.mzML2680 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136025 2035 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814595 28048.5 314.746 3.51006 3 0.00106812 304.3 1 temp/skin_05_60_OF.mzML2035 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005758428 493 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814585 34226.2 77.1545 3.1452 4 0.000915527 291.086 1 temp/skin_08_30_FH.mzML493 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00003135259 2406 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814581 40193.8 383.91 7.6989 2 0.00161743 210.088 1 temp/bld_plt1_03_360_1.mzML2406 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2713 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814568 33597.0 425.42 7.26312 2 0.00152588 210.088 1 temp/skin_10_0_FH.mzML2713 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1816 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814567 32148.2 289.052 0.312362 2 9.15527e-05 293.098 1 temp/bld_plt1_11_600_1.mzML1816 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1690 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814556 67567.4 257.392 4.33344 6 0.000793457 183.102 1 temp/skin_03_0_UB.mzML1690 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1639 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814538 73313.7 253.546 3.41675 6 0.00062561 183.102 1 temp/skin_10_1440_OF.mzML1639 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010145118 102 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814536 206955.0 15.2081 1.24945 5 0.000366211 293.098 1 temp/bld_plt1_trep_10_120_T2.mzML102 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133612 1868 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814533 111961.0 284.018 43.2319 2 0.0198975 460.269 1 temp/skin_03_90_UB.mzML1868 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135259 2841 ccms_peak/raw_data/derm_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814519 44077.6 421.978 6.7547 2 0.00141907 210.087 1 temp/derm_blk_02.mzML2841 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 1874 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814518 146307.0 291.659 1.84464 9 0.000518799 281.248 1 temp/skin_08_480_OF.mzML1874 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010149160 2165 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814511 60951.8 331.393 1.21975 5 0.000732422 600.469 1 temp/skin_03_30_FH.mzML2165 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006680034 1759 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814476 56130.9 277.288 1.07327 9 0.000366211 341.211 1 temp/bld_plt1_03_90_1.mzML1759 1 CANRENONE ESI Orbitrap isolated MoNA MoNA:MoNA038782 M+H 341.211 0.0 1.0 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""" 3.0 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 CCMSLIB00000223091 919 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814472 54396.4 138.669 1.99196 4 0.000579834 291.086 1 temp/skin_11_0_FH.mzML919 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814451 156634.0 16.1949 1.50454 2 0.000549316 365.106 1 temp/skin_05_360_FH.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00006366412 878 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814444 49689.9 138.85 13.5242 3 0.00393677 291.086 1 temp/skin_01_90_UB.mzML878 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005746713 1102 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814426 73937.8 171.775 0.336115 4 0.00012207 363.18 1 temp/skin_02_90_UB.mzML1102 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00006674961 1337 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814424 228794.0 204.875 81.885 2 0.015564 190.087 1 temp/bld_plt2_trep_10_120_T2.mzML1337 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003136528 2437 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814415 40002.2 386.672 2.26706 9 0.000610352 269.227 1 temp/bld_plt2_04_1440_1.mzML2437 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00005788011 2407 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814415 25959.8 371.587 25.0607 7 0.00514221 205.195 1 temp/skin_04_720_UB.mzML2407 1 Beta-Elemene LC-ESI qTof Lysate Yuzhuo Wu QE_PLUS M+H 205.19 0.0 1.0 3.0 Positive GNPS-LIBRARY 205.19 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005788011 CCMSLIB00006674961 1305 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814413 329128.0 204.481 81.4033 2 0.0154724 190.086 1 temp/bld_plt1_11_30_1.mzML1305 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00006674961 1328 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814399 904106.0 204.63 81.5639 3 0.0155029 190.087 1 temp/bld_plt2_09_90_1.mzML1328 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003135259 2858 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814398 43125.8 454.733 7.6989 2 0.00161743 210.088 1 temp/bld_plt2_01_240_1.mzML2858 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2997 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814378 42925.2 476.774 7.19048 2 0.00151062 210.088 1 temp/derm_000092419.mzML2997 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2350 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814372 69740.1 373.242 1.42078 6 0.000396729 279.232 1 temp/bld_plt1_09_1440_1.mzML2350 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005884957 306 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814339 87272.3 46.5213 73.4245 5 0.013443 183.099 1 temp/skin_09_60_FH.mzML306 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013655151 224 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.814314 66614.8 34.3098 3.18037 6 0.000747681 235.093 1 temp/bld_plt2_02_360_1.mzML224 1 CCMSLIB00005435514 1488 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814306 87112.3 233.027 0.408439 12 0.000183105 448.306 1 temp/bld_plt2_02_360_1.mzML1488 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00010133244 142 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814305 34796.4 21.4005 0.908574 6 0.000213623 235.119 1 temp/skin_08_0_OF.mzML142 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00000221217 338 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814295 26281.6 52.4321 2.20164 3 0.000640869 291.086 1 temp/skin_01_600_FH.mzML338 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00000567955 2273 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814294 72841.1 351.924 2.49569 6 0.000701904 281.248 1 temp/skin_10_240_FH.mzML2273 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005435780 225 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814293 62589.4 34.2643 2.51828 5 0.000793457 315.08 1 temp/bld_plt1_02_90_1.mzML225 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005736064 2137 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814266 75286.7 326.832 2.17016 9 0.000610352 281.248 1 temp/skin_04_600_FH.mzML2137 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00006674961 1310 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814265 467799.0 204.398 81.4836 3 0.0154877 190.086 1 temp/bld_plt1_03_360_1.mzML1310 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010143128 2610 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814244 65025.5 397.534 1.40545 5 0.000396729 282.28 1 temp/skin_11_30_FH.mzML2610 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00010148019 1883 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814233 57361.6 293.931 0.101627 7 3.05176e-05 300.29 1 temp/skin_08_30_FH.mzML1883 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010133612 1847 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814211 221119.0 284.477 43.2319 2 0.0198975 460.269 1 temp/skin_07_240_FH.mzML1847 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010152594 2266 ccms_peak/raw_data/skin_blank_06.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814208 36409.0 338.784 0.10932 2 3.05176e-05 279.159 1 temp/skin_blank_06.mzML2266 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814205 241034.0 16.4707 1.67172 3 0.000610352 365.106 1 temp/skin_04_0_FH.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010133612 1848 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814179 103172.0 284.451 43.2319 2 0.0198975 460.269 1 temp/skin_05_0_OF.mzML1848 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005762905 223 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814177 34833.9 33.6213 0.831851 5 0.000183105 220.118 1 temp/bld_plt2_10_720_1.mzML223 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1.0 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 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)/t7-/m0/s1 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00005435513 1487 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814171 213543.0 225.41 0.850772 15 0.000396729 466.316 1 temp/derm_000092423.mzML1487 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00003139085 131 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814156 60463.0 19.2608 3.72838 6 0.00134277 360.15 1 temp/skin_02_480_UB.mzML131 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00006674961 1314 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814109 412266.0 204.784 81.7244 2 0.0155334 190.087 1 temp/bld_plt2_03_30_1.mzML1314 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00006674961 1326 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814092 209536.0 203.586 81.6442 2 0.0155182 190.087 1 temp/bld_plt2_05_360_1.mzML1326 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005883630 143 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81408 86833.4 21.4171 1.89566 4 0.000320435 169.036 1 temp/bld_plt1_05_1440_1.mzML143 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00013655151 218 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.814071 62841.3 33.3413 2.79094 6 0.000656128 235.093 1 temp/bld_plt2_09_0_1.mzML218 1 CCMSLIB00005465665 1525 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814044 371177.0 233.456 0.262922 13 0.00012207 464.283 1 temp/derm_000092424.mzML1525 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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 1.0 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=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""" 1.0 Positive BILELIB19 464.283 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:CCMSLIB00005465665 CCMSLIB00005731255 1889 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814033 85299.2 290.809 2.17016 8 0.000610352 281.248 1 temp/skin_05_0_OF.mzML1889 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00000567955 2339 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814033 80581.0 354.82 2.38718 6 0.000671387 281.248 1 temp/skin_11_240_FH.mzML2339 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006679097 252 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81402 18370.0 39.0307 3.765 3 0.000610352 162.113 1 temp/bld_plt2_04_720_1.mzML252 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA038487 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679097 CCMSLIB00010151338 2440 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.814002 73230.7 382.292 1.37939 3 0.000549316 398.233 1 temp/skin_07_1440_UB.mzML2440 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00005746713 1093 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813992 112462.0 171.287 0.840288 5 0.000305176 363.18 1 temp/skin_01_360_UB.mzML1093 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00000567955 1912 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813944 106074.0 295.481 1.84464 8 0.000518799 281.248 1 temp/skin_10_30_FH.mzML1912 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2942 ccms_peak/raw_data/skin_blank_30.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813922 35240.9 442.637 7.26312 2 0.00152588 210.088 1 temp/skin_blank_30.mzML2942 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133612 1924 ccms_peak/raw_data/condition_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813879 78377.2 282.985 42.171 2 0.0194092 460.269 1 temp/condition_01.mzML1924 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013644959 957 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.813845 70703.4 147.473 2.70333 4 0.000854492 316.09 1 temp/bld_plt2_03_120_1.mzML957 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00003135259 2966 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813836 43507.3 466.187 6.68207 2 0.00140381 210.087 1 temp/derm_000092432.mzML2966 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000207571 1524 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813814 30208.0 238.152 1.42948 2 0.000274658 192.138 1 temp/bld_plt2_02_120_1.mzML1524 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00013651275 1554 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.813812 63005.5 239.883 2.61163 6 0.000473022 181.122 1 temp/skin_05_60_FH.mzML1554 1 CCMSLIB00003135259 2717 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81381 25606.6 433.824 7.11785 2 0.00149536 210.087 1 temp/bld_plt1_10_360_1.mzML2717 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000205903 156 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813772 28017.5 22.8514 1.70927 4 0.000411987 241.031 1 temp/bld_plt1_07_1440_1.mzML156 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00013655151 406 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.81376 36853.4 63.1327 2.85585 7 0.000671387 235.093 1 temp/bld_plt1_11_90_1.mzML406 1 CCMSLIB00010133244 112 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813755 299786.0 16.7428 0.584083 6 0.000137329 235.119 1 temp/skin_03_0_FH.mzML112 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00006674961 1314 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813754 367753.0 204.894 82.1258 2 0.0156097 190.087 1 temp/bld_plt1_02_0_1.mzML1314 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003135932 1665 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81375 70979.3 256.188 3.33341 6 0.000610352 183.102 1 temp/skin_04_360_FH.mzML1665 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010111615 176 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813746 58682.9 26.5277 0.592175 5 0.00012207 206.139 1 temp/skin_04_1440_OF.mzML176 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00010129864 2034 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813736 39928.5 315.066 0.740141 4 0.000305176 412.321 1 temp/skin_09_240_OF.mzML2034 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003135259 2937 ccms_peak/raw_data/derm_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813735 46794.1 437.243 6.17365 2 0.001297 210.087 1 temp/derm_blk_02.mzML2937 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010141355 2119 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813712 33519.8 327.514 0.784604 2 0.000244141 311.164 1 temp/skin_10_600_UB.mzML2119 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00005776271 2201 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813675 272445.0 339.141 0.446841 7 0.00012207 273.185 1 temp/skin_07_720_UB.mzML2201 1 Massbank:AU281706 17-alpha-Estradiol|Alfatradiol|(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 57-91-0 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-SFFUCWETSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776271 CCMSLIB00013651275 1567 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.813675 61503.7 240.444 2.86436 6 0.000518799 181.122 1 temp/skin_05_720_OF.mzML1567 1 CCMSLIB00005731255 2238 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813661 142557.0 354.441 3.25524 7 0.000915527 281.248 1 temp/bld_plt2_02_360_1.mzML2238 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013649166 2383 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.813659 66654.7 371.67 2.39283 9 0.000946045 395.368 1 temp/skin_10_720_FH.mzML2383 1 CCMSLIB00000567923 2683 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813655 52721.7 424.215 3.36375 9 0.000946045 281.248 1 temp/bld_plt2_08_60_1.mzML2683 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003135932 884 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81364 114838.0 136.069 3.50009 6 0.000640869 183.102 1 temp/skin_04_120_OF.mzML884 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1191 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.813612 274115.0 182.451 3.14779 7 0.00088501 281.154 1 temp/skin_09_360_OF.mzML1191 1 CCMSLIB00006674961 1317 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813574 596844.0 204.294 81.4033 3 0.0154724 190.086 1 temp/bld_plt1_07_30_1.mzML1317 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010114338 2290 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813554 40604.5 346.615 1.38061 7 0.000366211 265.253 1 temp/skin_11_0_FH.mzML2290 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005883946 439 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813532 42488.3 68.1406 64.503 4 0.0132294 205.084 1 temp/skin_03_30_UB.mzML439 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00010135642 1517 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813525 218334.0 236.267 0.406611 10 0.000183105 450.321 1 temp/derm_000092420.mzML1517 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00006674961 1322 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813523 160762.0 204.76 81.7244 3 0.0155334 190.087 1 temp/bld_plt2_11_360_1.mzML1322 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003135259 2847 ccms_peak/raw_data/derm_condition2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813513 33380.2 423.875 6.39154 2 0.00134277 210.087 1 temp/derm_condition2.mzML2847 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654436 2250 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.8135 241595.0 347.185 42.7022 3 0.0141907 332.331 1 temp/skin_09_600_OF.mzML2250 1 CCMSLIB00003135259 2767 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813478 52053.6 437.317 6.89996 2 0.00144958 210.087 1 temp/derm_000092447.mzML2767 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135796 988 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813473 35498.9 154.111 0.112598 3 3.05176e-05 271.032 1 temp/bld_plt1_01_120_1.mzML988 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006681219 305 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813473 27361.9 46.4769 0.522803 4 9.15527e-05 175.119 1 temp/skin_03_0_FH.mzML305 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010108593 298 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813467 93324.2 45.8743 2.11308 3 0.000350952 166.086 1 temp/bld_plt2_04_1440_1.mzML298 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013650288 2502 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.813427 59663.7 389.115 1.52895 5 0.000579834 379.238 1 temp/skin_01_480_UB.mzML2502 1 CCMSLIB00005731255 1901 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813389 71897.3 292.32 2.49569 7 0.000701904 281.248 1 temp/skin_11_360_UB.mzML1901 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135932 1668 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813388 85545.9 256.091 4.16677 6 0.000762939 183.102 1 temp/skin_07_120_UB.mzML1668 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135837 2094 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813383 49293.0 323.263 9.14648 6 0.00187683 205.195 1 temp/skin_02_600_UB.mzML2094 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1.0 515695 3.0 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003135932 1999 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813378 43133.5 307.278 3.91676 6 182.095 183.102 2 temp/skin_04_720_FH.mzML1999 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010133612 1866 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813366 112735.0 283.722 43.033 2 0.0198059 460.269 1 temp/skin_03_360_OF.mzML1866 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006367396 527 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813358 34353.0 82.4196 12.1613 3 0.00354004 291.086 1 temp/skin_01_60_OF.mzML527 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00010151338 2504 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813354 247812.0 381.479 1.68592 6 0.000671387 398.233 1 temp/skin_11_480_UB.mzML2504 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00010129864 2021 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813321 92884.1 315.132 0.222042 5 9.15527e-05 412.321 1 temp/derm_000092447.mzML2021 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003136918 1774 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813319 45434.4 277.597 0.95986 3 0.000274658 286.144 1 temp/skin_02_120_UB.mzML1774 1 Spectral Match to Piperine from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H 286.144 285.137 1.0 94622 C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 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+ 3.0 Positive GNPS-NIST14-MATCHES 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136918 CCMSLIB00003135259 2660 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813305 37920.0 423.638 7.55364 2 0.00158691 210.088 1 temp/bld_plt2_04_360_1.mzML2660 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 349 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813242 92509.4 53.8245 73.0911 6 0.013382 183.099 1 temp/skin_01_720_OF.mzML349 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135932 1756 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813232 56371.1 265.86 4.41677 6 0.000808716 183.102 1 temp/skin_01_600_OF.mzML1756 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1163 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.81323 185811.0 181.977 3.14779 6 0.00088501 281.154 1 temp/skin_01_1440_UB.mzML1163 1 CCMSLIB00003136099 155 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813227 36735.2 22.8729 2.11632 6 0.000442505 209.092 1 temp/bld_plt1_02_90_1.mzML155 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00003060632 1013 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813205 39198.0 152.74 0.900782 2 0.000244141 271.032 1 temp/derm_000092382.mzML1013 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00010114542 2612 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81318 22616.1 413.753 2.0553 5 0.000549316 267.269 1 temp/bld_plt1_trep_07_120_T2.mzML2612 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00000567955 1910 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813176 62112.1 291.636 1.41061 8 0.000396729 281.247 1 temp/skin_11_30_UB.mzML1910 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010135391 185 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813174 49722.2 27.6452 0.888263 5 0.000183105 206.139 1 temp/skin_01_1440_UB.mzML185 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00006675278 148 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81316 131171.0 21.7263 2.47352 2 0.000640869 259.093 1 temp/skin_10_720_UB.mzML148 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010135642 1647 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813158 100468.0 259.145 0.677684 9 0.000305176 450.322 1 temp/bld_plt1_10_60_1.mzML1647 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00003135259 2606 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813129 33782.1 417.728 6.89996 2 0.00144958 210.087 1 temp/bld_plt1_07_1440_1.mzML2606 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005758428 516 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813123 41264.1 79.0102 2.83068 4 0.000823975 291.086 1 temp/skin_03_600_FH.mzML516 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00003135932 1767 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813115 55297.7 272.84 4.16677 6 0.000762939 183.102 1 temp/skin_04_720_OF.mzML1767 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005774649 2204 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813106 249213.0 338.861 0.335131 5 9.15527e-05 273.185 1 temp/skin_07_120_UB.mzML2204 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00010152594 2245 ccms_peak/raw_data/skin_blank_29.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81309 39414.3 337.085 0.546598 2 0.000152588 279.159 1 temp/skin_blank_29.mzML2245 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006679960 2226 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813087 108349.0 344.187 0.107736 11 3.05176e-05 283.263 1 temp/skin_08_720_FH.mzML2226 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00005738623 2087 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813082 44162.6 325.045 0.437164 5 0.00012207 279.232 1 temp/skin_07_30_OF.mzML2087 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654623 1075 ccms_peak/raw_data/skin_blank_20.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.813061 35522.5 158.667 2.95964 6 0.00088501 299.027 1 temp/skin_blank_20.mzML1075 1 CCMSLIB00003135259 2883 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813046 26771.1 444.542 6.10102 2 0.00128174 210.087 1 temp/skin_04_0_UB.mzML2883 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005733471 2266 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813026 78601.2 354.142 2.92972 5 0.000823975 281.248 1 temp/bld_plt2_09_720_1.mzML2266 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00000567955 1873 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.813015 57682.9 291.653 1.51911 8 0.000427246 281.247 1 temp/skin_04_30_UB.mzML1873 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000221715 300 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812997 27400.5 45.866 5.4894 4 0.000961304 175.119 1 temp/skin_03_60_UB.mzML300 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00005731255 1860 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812957 72201.9 291.689 1.84464 8 0.000518799 281.248 1 temp/skin_01_90_OF.mzML1860 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010108593 295 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812955 99898.4 45.5465 2.75618 4 0.000457764 166.086 1 temp/bld_plt2_05_30_1.mzML295 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005731255 1865 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812937 104734.0 291.396 1.95315 7 0.000549316 281.248 1 temp/skin_07_1440_UB.mzML1865 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135796 1007 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812936 27853.3 155.049 0.225195 3 6.10352e-05 271.032 1 temp/bld_plt2_02_30_1.mzML1007 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135259 3047 ccms_peak/raw_data/diphen_calcurve_500ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812932 24236.5 451.918 6.31891 2 0.00132751 210.087 1 temp/diphen_calcurve_500ngmL_1.mzML3047 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005731255 2838 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812921 75873.7 452.804 2.82121 8 0.000793457 281.248 1 temp/bld_plt1_02_0_1.mzML2838 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00006709940 1957 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812921 75154.5 309.114 2.30563 2 0.000671387 291.196 1 temp/bld_plt2_02_30_1.mzML1957 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00010149160 2127 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812898 88928.6 327.493 0.609876 5 0.000366211 600.469 1 temp/skin_05_600_FH.mzML2127 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010118559 1272 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812891 222582.0 194.203 2.05113 6 0.000350952 171.102 1 temp/skin_03_60_UB.mzML1272 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00010151226 1388 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812884 90432.5 214.345 0.844511 4 0.000274658 325.228 1 temp/skin_10_480_UB.mzML1388 1 Denatonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 325.227 325.227 1.0 CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1 """InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1""" ZFQMTVNLDNXRNQ-UHFFFAOYSA-O 3.0 Positive MCE-DRUG 325.227 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze ZFQMTVNLDNXRNQ-UHFFFAOYSA-O ZFQMTVNLDNXRNQ Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151226 CCMSLIB00013655151 221 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.812857 39339.1 33.8193 2.46641 5 0.000579834 235.093 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML221 1 CCMSLIB00010152594 2182 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812847 266172.0 339.038 0.218639 2 6.10352e-05 279.159 1 temp/skin_10_30_OF.mzML2182 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135259 2823 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812845 26099.0 445.608 7.6989 2 0.00161743 210.088 1 temp/skin_07_90_FH.mzML2823 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013644959 961 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.812818 87318.7 147.844 2.79987 4 0.00088501 316.09 1 temp/bld_plt2_09_480_1.mzML961 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00005435564 1408 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812773 116355.0 214.257 2.77273 10 0.00128174 462.267 1 temp/derm_000092424.mzML1408 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00003135259 2791 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812736 39210.8 430.552 6.89996 2 0.00144958 210.087 1 temp/skin_11_240_UB.mzML2791 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133244 149 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812727 27326.4 21.8809 0.259593 5 6.10352e-05 235.119 1 temp/skin_11_720_FH.mzML149 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135259 2864 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812719 62205.6 438.165 7.84417 2 0.00164795 210.088 1 temp/bld_plt2_blk_03.mzML2864 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00004694538 427 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812695 42326.5 66.3277 63.6102 4 0.0130463 205.084 1 temp/skin_07_30_FH.mzML427 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003135259 2630 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812693 39967.5 416.261 6.5368 2 0.00137329 210.087 1 temp/derm_000092372.mzML2630 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000221217 880 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812692 51508.9 138.052 2.41132 4 0.000701904 291.086 1 temp/skin_10_120_UB.mzML880 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135259 2870 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812678 40054.4 451.881 6.24628 2 0.00131226 210.087 1 temp/derm_000092426.mzML2870 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135796 998 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812668 41719.4 154.415 0.450391 3 0.00012207 271.032 1 temp/bld_plt1_05_1440_1.mzML998 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010111615 188 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812642 42752.5 27.9627 1.11033 5 0.000228882 206.139 1 temp/skin_02_720_OF.mzML188 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00006366412 466 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812584 27794.2 73.5486 12.8952 3 0.00375366 291.086 1 temp/skin_02_90_FH.mzML466 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005435514 1490 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812575 100444.0 232.655 0.680731 11 0.000305176 448.306 1 temp/bld_plt1_07_240_1.mzML1490 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00003135259 2883 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812559 29972.4 444.96 6.68207 2 0.00140381 210.087 1 temp/skin_11_60_UB.mzML2883 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145054 256 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812533 22401.1 39.7889 0.538253 4 9.15527e-05 170.092 1 temp/bld_plt1_02_600_1.mzML256 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00010149160 2105 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812524 92205.4 327.893 0.609876 5 0.000366211 600.469 1 temp/skin_08_60_FH.mzML2105 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010145118 103 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812461 164925.0 15.2097 1.35357 3 0.000396729 293.098 1 temp/bld_plt2_11_240_1.mzML103 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006679960 2205 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812445 71101.3 344.786 0.430943 10 0.00012207 283.263 1 temp/skin_07_480_FH.mzML2205 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003135932 1893 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812433 69253.1 288.634 3.58342 6 0.000656128 183.102 1 temp/skin_03_600_OF.mzML1893 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2219 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812428 110059.0 344.608 0.646415 10 0.000183105 283.263 1 temp/skin_08_0_UB.mzML2219 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005774649 2188 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812417 102546.0 339.884 0.223421 5 6.10352e-05 273.185 1 temp/skin_10_120_UB.mzML2188 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00006674961 1334 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81241 459044.0 205.785 81.8047 3 0.0155487 190.087 1 temp/bld_plt2_08_60_1.mzML1334 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00006674961 1320 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812392 308471.0 204.785 81.5639 3 0.0155029 190.087 1 temp/bld_plt2_10_90_1.mzML1320 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00000205903 142 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81237 17551.5 20.9409 2.46895 3 0.000595093 241.032 1 temp/bld_plt1_02_90_1.mzML142 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00005738623 2014 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812347 61742.2 319.563 0.437164 6 0.00012207 279.232 1 temp/bld_plt1_10_360_1.mzML2014 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2809 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812331 54908.6 443.851 6.89996 2 0.00144958 210.087 1 temp/derm_000092431.mzML2809 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2607 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812329 81959.5 417.532 0.546456 6 0.000152588 279.232 1 temp/bld_plt1_02_480_1.mzML2607 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 1790 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812302 32273.1 277.162 0.765038 7 0.000213623 279.232 1 temp/skin_07_600_UB.mzML1790 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654421 1546 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.812294 73607.6 241.872 56.4721 5 0.0159912 283.154 1 temp/skin_01_90_OF.mzML1546 1 CCMSLIB00003138447 1979 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812252 26329.1 314.76 5.91694 3 0.00180054 304.3 1 temp/bld_plt2_10_30_1.mzML1979 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.302 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138447 CCMSLIB00000567955 1907 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812247 110199.0 292.138 1.51911 8 0.000427246 281.247 1 temp/skin_03_240_UB.mzML1907 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005726321 1355 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81222 195485.0 209.442 1.7353 3 0.000289917 167.07 1 temp/skin_04_30_FH.mzML1355 1 Massbank:UF423301 Ethylparaben|4-Hydroxybenzoate-ethyl ESI Hybrid FT Isolated Massbank Massbank M+H 167.07 0.0 1.0 121-58-4 CCOC(=O)C1=CC=C(O)C=C1 1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 Positive MASSBANK 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726321 CCMSLIB00005774649 2215 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812218 160214.0 338.841 1.78736 5 0.000488281 273.185 1 temp/skin_03_60_OF.mzML2215 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00004694538 444 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812199 19833.2 68.3022 64.4286 4 0.0132141 205.084 1 temp/skin_03_60_OF.mzML444 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00013655151 414 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.812176 42532.8 63.4996 2.40151 6 0.000564575 235.093 1 temp/bld_plt1_08_600_1.mzML414 1 CCMSLIB00003135259 2738 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812162 39059.8 432.202 6.68207 2 0.00140381 210.087 1 temp/skin_08_120_FH.mzML2738 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006367396 802 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812142 43173.3 123.712 13.4194 3 0.00390625 291.086 1 temp/skin_05_120_UB.mzML802 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003136870 2248 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812118 278158.0 345.777 0.323208 10 9.15527e-05 283.263 1 temp/skin_07_120_UB.mzML2248 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 2228 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812115 41907.0 348.496 0.969623 8 0.000274658 283.263 1 temp/skin_01_1440_FH.mzML2228 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006675278 148 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812113 150415.0 21.9869 1.88459 2 0.000488281 259.092 1 temp/skin_09_30_FH.mzML148 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003135932 1881 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812102 42935.0 289.664 4.16677 6 0.000762939 183.102 1 temp/skin_07_240_FH.mzML1881 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136493 197 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812094 48895.7 29.4202 0.962284 6 0.000198364 206.139 1 temp/skin_01_600_UB.mzML197 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00000567955 2278 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812061 46942.9 351.747 2.06165 7 0.000579834 281.248 1 temp/skin_10_480_FH.mzML2278 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010143128 2568 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812058 88402.0 396.52 0.216223 5 6.10352e-05 282.279 1 temp/skin_11_360_FH.mzML2568 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00006674961 1336 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812057 461718.0 206.339 81.5639 3 0.0155029 190.087 1 temp/bld_plt2_02_120_1.mzML1336 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003060632 992 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812041 30898.0 153.603 0.225195 2 6.10352e-05 271.032 1 temp/bld_plt1_01_360_1.mzML992 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00003135259 2861 ccms_peak/raw_data/skin_blank_17.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812015 33919.0 428.414 6.97259 2 0.00146484 210.087 1 temp/skin_blank_17.mzML2861 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00004680092 1245 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812013 267039.0 191.043 3.24805 4 0.00140381 432.202 1 temp/bld_plt2_trep_09_120_T3.mzML1245 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00000567955 1878 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.812008 42229.0 292.172 1.95315 7 0.000549316 281.248 1 temp/skin_02_1440_FH.mzML1878 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013654764 1289 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.811999 122583.0 200.299 7.05737 2 0.00170898 242.154 1 temp/bld_plt1_05_600_1.mzML1289 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00003135932 1765 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811988 61193.4 267.859 4.16677 6 0.000762939 183.102 1 temp/skin_11_240_OF.mzML1765 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1175 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.811986 160449.0 182.619 3.25633 6 0.000915527 281.154 1 temp/skin_08_90_OF.mzML1175 1 CCMSLIB00013654436 2268 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.811968 321704.0 345.414 42.7022 3 0.0141907 332.331 1 temp/skin_11_1440_OF.mzML2268 1 CCMSLIB00003138424 2001 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81194 49340.7 312.194 29.9869 3 0.00912476 304.3 1 temp/bld_plt2_trep_10_120_T2.mzML2001 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013645927 1864 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.811921 120320.0 286.087 0.51685 6 0.000152588 295.227 1 temp/skin_09_360_OF.mzML1864 1 CCMSLIB00003136870 2212 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811903 344998.0 345.334 0.754151 10 0.000213623 283.263 1 temp/skin_07_30_OF.mzML2212 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1639 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811894 62720.9 256.312 3.83343 6 0.000701904 183.102 1 temp/skin_02_0_UB.mzML1639 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654764 1283 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.811866 202086.0 200.248 7.43544 2 0.00180054 242.154 1 temp/bld_plt1_05_480_1.mzML1283 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00013647776 1862 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.811863 240278.0 294.6 2.72875 7 0.000701904 257.226 1 temp/bld_plt2_08_09_1.mzML1862 1 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.811862 777195.0 22.5633 3.97451 5 0.00112915 284.099 1 temp/skin_05_0_FH.mzML155 1 CCMSLIB00005776271 2196 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811847 145006.0 336.844 0.335131 6 9.15527e-05 273.185 1 temp/skin_03_480_UB.mzML2196 1 Massbank:AU281706 17-alpha-Estradiol|Alfatradiol|(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 57-91-0 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-SFFUCWETSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776271 CCMSLIB00003136765 2691 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811837 63458.2 412.919 0.646415 10 0.000183105 283.263 1 temp/skin_03_360_UB.mzML2691 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013642738 2216 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.811837 312987.0 347.1 2.38756 4 0.000793457 332.331 1 temp/derm_000092431.mzML2216 1 CCMSLIB00003136025 2048 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811821 48804.9 313.457 2.80805 3 0.000854492 304.3 1 temp/skin_05_1440_FH.mzML2048 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013654623 1021 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.811802 42396.6 159.228 3.87815 6 0.00115967 299.027 1 temp/bld_plt1_trep_07_120_T3.mzML1021 1 CCMSLIB00003135932 1853 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811777 38009.7 289.234 3.66676 6 0.000671387 183.102 1 temp/skin_02_90_FH.mzML1853 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010114338 2632 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811727 48928.0 412.145 0.690305 9 0.000183105 265.253 1 temp/skin_01_720_OF.mzML2632 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003136870 2691 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811685 44186.4 416.061 0.646415 8 0.000183105 283.263 1 temp/skin_03_240_OF.mzML2691 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000567955 1874 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811649 64300.0 291.947 1.41061 8 0.000396729 281.247 1 temp/skin_02_600_OF.mzML1874 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005435812 742 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81164 21333.9 113.995 5.00578 2 0.000976562 195.088 1 temp/bld_plt2_07_90_1.mzML742 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00003135259 2423 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811631 25991.4 384.191 7.04522 2 0.0014801 210.087 1 temp/bld_plt1_04_60_1.mzML2423 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 3050 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811597 38912.3 477.023 6.68207 2 0.00140381 210.087 1 temp/derm_000092380.mzML3050 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006366577 329 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811596 25220.2 51.443 11.742 3 0.00341797 291.087 1 temp/skin_08_480_OF.mzML329 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366577 CCMSLIB00010145118 511 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811591 47397.3 76.2831 0.416483 2 0.00012207 293.098 1 temp/bld_plt1_blk_03.mzML511 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013655185 969 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.811548 40508.9 146.161 1.55912 7 0.000427246 274.03 1 temp/derm_000092427.mzML969 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00000567923 2131 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81145 84836.8 327.836 0.868065 10 0.000244141 281.247 1 temp/skin_02_720_FH.mzML2131 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005884957 348 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811427 78062.5 54.0405 73.0078 5 0.0133667 183.099 1 temp/skin_08_90_OF.mzML348 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2770 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811419 39613.2 429.508 7.26312 2 0.00152588 210.088 1 temp/skin_09_120_UB.mzML2770 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010111615 181 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811418 126250.0 27.1486 0.666197 6 0.000137329 206.139 1 temp/skin_04_600_FH.mzML181 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00010133612 1856 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811413 81715.7 284.181 42.7678 2 0.0196838 460.269 1 temp/skin_05_480_UB.mzML1856 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003134732 2337 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811396 45442.1 363.523 2.64231 4 0.000793457 300.29 1 temp/skin_08_480_UB.mzML2337 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 1.0 544310 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) 3.0 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 CCMSLIB00003135259 2396 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811385 31707.0 383.493 7.19048 2 0.00151062 210.088 1 temp/bld_plt1_09_60_1.mzML2396 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003139097 2549 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811377 35487.3 401.337 1.58913 4 0.000488281 307.263 1 temp/bld_plt2_01_30_1.mzML2549 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 1.0 1783842 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- 3.0 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 CCMSLIB00003135259 2783 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811377 34170.3 434.183 5.73786 2 0.00120544 210.087 1 temp/skin_07_600_UB.mzML2783 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654764 1163 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.81136 80398.0 178.337 6.99436 2 0.00169373 242.154 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML1163 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00006121255 1325 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811355 67886.3 204.973 0.833911 2 0.000213623 256.17 1 temp/derm_000092376.mzML1325 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121255 CCMSLIB00013651275 1539 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.811335 45724.1 238.046 2.52738 5 0.000457764 181.122 1 temp/skin_10_30_FH.mzML1539 1 CCMSLIB00005884957 277 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811311 82092.4 43.4171 72.591 5 0.0132904 183.099 1 temp/skin_07_30_UB.mzML277 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003138424 2012 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811276 36325.8 314.055 29.0843 3 0.0088501 304.3 1 temp/skin_01_240_UB.mzML2012 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013645624 2518 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.811274 202743.0 398.089 0.932786 11 0.000610352 654.331 1 temp/derm_000092372.mzML2518 1 CCMSLIB00010133244 117 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811274 153726.0 17.4343 1.03837 6 0.000244141 235.119 1 temp/skin_05_1440_FH.mzML117 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135932 1871 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811267 46898.0 288.843 3.91676 6 0.000717163 183.102 1 temp/skin_04_720_OF.mzML1871 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010108593 262 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811252 116904.0 40.5752 2.84806 3 0.000473022 166.086 1 temp/bld_plt2_02_720_1.mzML262 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003136615 1606 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811236 62702.8 254.833 0.859014 12 0.000305176 355.263 1 temp/bld_plt2_10_30_1.mzML1606 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 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00003136870 2236 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811223 95339.8 344.946 0.754151 9 0.000213623 283.263 1 temp/skin_05_120_FH.mzML2236 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005435779 1317 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81122 57102.8 197.204 4.89369 4 0.00143433 293.098 1 temp/bld_plt1_blk_04.mzML1317 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010147050 2264 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811212 24539.6 348.183 1.28797 2 0.000366211 284.331 1 temp/skin_11_360_FH.mzML2264 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00006679595 388 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811208 84217.4 60.0376 0.252808 2 4.57764e-05 181.072 1 temp/bld_plt1_04_240_1.mzML388 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00005435780 227 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811186 68151.1 34.6227 3.00256 5 0.000946045 315.08 1 temp/bld_plt1_01_720_1.mzML227 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013645344 1552 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.811181 84833.1 236.974 83.9158 5 0.0151978 181.122 1 temp/skin_11_60_UB.mzML1552 1 CCMSLIB00006675278 151 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811157 294827.0 21.9375 1.88459 2 0.000488281 259.092 1 temp/skin_04_60_UB.mzML151 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005884957 348 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811146 82405.6 54.5035 72.341 5 0.0132446 183.099 1 temp/skin_08_240_OF.mzML348 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005738623 2329 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811145 74918.8 372.054 0.874329 7 0.000244141 279.232 1 temp/bld_plt1_10_1440_1.mzML2329 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003138556 2381 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811081 38966.9 365.781 1.32116 4 0.000396729 300.289 1 temp/skin_03_60_FH.mzML2381 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00013642738 2239 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.811074 496187.0 345.421 2.75487 4 0.000915527 332.331 1 temp/skin_02_360_FH.mzML2239 1 CCMSLIB00005746713 1119 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811071 185553.0 170.603 1.34446 5 0.000488281 363.18 1 temp/skin_11_720_FH.mzML1119 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00000567955 1878 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811067 88007.8 291.107 1.95315 7 0.000549316 281.248 1 temp/skin_08_90_OF.mzML1878 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010147050 2267 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811056 99932.2 345.006 0.0 3 0.0 284.331 1 temp/skin_11_360_OF.mzML2267 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00005731255 2113 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81102 38429.2 327.632 1.84464 9 0.000518799 281.248 1 temp/skin_08_90_OF.mzML2113 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135259 2715 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.811014 44902.9 428.66 6.89996 2 0.00144958 210.087 1 temp/derm_000092431.mzML2715 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 918 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810988 42836.2 136.454 1.24945 2 0.000366211 293.098 1 temp/bld_plt1_blk_04.mzML918 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010152594 2318 ccms_peak/raw_data/diphen_calcurve_500ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81098 60822.8 340.81 0.0 2 0.0 279.159 1 temp/diphen_calcurve_500ngmL_3.mzML2318 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135259 2698 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810979 53362.0 426.03 7.26312 2 0.00152588 210.088 1 temp/derm_000092414.mzML2698 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006678577 210 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810967 29634.7 32.1767 0.373765 3 7.62939e-05 204.123 1 temp/bld_plt2_01_240_1.mzML210 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00004680092 1248 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810964 178883.0 191.54 3.10683 3 0.00134277 432.202 1 temp/bld_plt2_04_120_1.mzML1248 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00010138900 1646 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810953 85442.2 259.579 0.609916 11 0.000274658 450.322 1 temp/bld_plt1_03_360_1.mzML1646 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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:CCMSLIB00010138900 CCMSLIB00006681690 225 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810919 53559.3 33.4404 87.1668 4 0.0153503 176.118 1 temp/skin_10_60_OF.mzML225 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00010145118 1320 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810914 64144.5 197.992 0.937087 2 0.000274658 293.098 1 temp/bld_plt1_blk_03.mzML1320 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000567955 1902 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810912 90763.6 291.873 1.41061 9 0.000396729 281.247 1 temp/skin_03_60_FH.mzML1902 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005746713 1110 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810902 156203.0 170.547 0.588202 5 0.000213623 363.18 1 temp/skin_04_120_OF.mzML1110 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00005746713 1113 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810876 97029.6 171.491 2.18475 4 0.000793457 363.179 1 temp/skin_05_90_OF.mzML1113 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00006113215 530 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810854 49624.1 81.1221 1.2711 2 0.000228882 180.066 1 temp/bld_plt1_01_720_1.mzML530 1 Hippuric acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 180.066 0.0 1.0 c1ccc(cc1)C(=O)NCC(=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 180.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006113215 CCMSLIB00010149160 2152 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810853 58376.2 329.299 0.304938 6 0.000183105 600.468 1 temp/skin_04_480_FH.mzML2152 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003140196 1343 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810846 119987.0 208.106 8.57768 8 0.0043335 505.21 1 temp/skin_10_720_OF.mzML1343 1 Spectral Match to Chlorhexidine from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.206 0.0 1.0 55561 3.0 Positive GNPS-NIST14-MATCHES 505.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140196 CCMSLIB00013643816 1168 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.810835 233742.0 181.631 2.17089 6 0.000610352 281.153 1 temp/skin_10_60_OF.mzML1168 1 CCMSLIB00013654763 1453 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.810822 90047.3 213.633 2.24258 2 0.000610352 272.164 1 temp/diphen_calcurve_500ngmL_2_1.mzML1453 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010118559 1266 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810796 144702.0 194.226 2.58621 6 0.000442505 171.102 1 temp/skin_02_1440_UB.mzML1266 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00005765733 957 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810779 18597.9 144.977 2.37387 3 0.00050354 212.118 1 temp/bld_plt2_01_30_1.mzML957 1 Massbank:LU084502 1,3-Diphenylguanidine|1,2-diphenylguanidine ESI Hybrid FT Isolated Massbank Massbank M+H 212.118 0.0 1.0 102-06-7 N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) 3.0 Positive MASSBANK 212.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H13N3 OWRCNXZUPFZXOS-UHFFFAOYSA-N OWRCNXZUPFZXOS Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765733 CCMSLIB00010133612 1823 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81077 108559.0 284.717 43.1656 2 0.0198669 460.269 1 temp/skin_07_1440_UB.mzML1823 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006681219 210 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810749 150540.0 30.6766 0.0 5 0.0 175.119 1 temp/skin_01_600_OF.mzML210 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00000567955 1864 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81074 92492.9 291.569 2.06165 8 0.000579834 281.248 1 temp/skin_01_720_OF.mzML1864 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005774649 2205 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810737 189807.0 339.735 0.670262 5 0.000183105 273.185 1 temp/skin_04_1440_UB.mzML2205 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00010145118 741 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810727 28817.8 110.428 1.04121 2 0.000305176 293.098 1 temp/bld_plt1_trep_07_120_T1.mzML741 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000207587 1974 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810724 61286.3 300.241 0.0 2 0.0 229.086 1 temp/skin_03_0_UB.mzML1974 1 Massbank:EA023003 Benzophenone-3|2-Hydroxy-4-methoxybenzophenone|(2-hydroxy-4-methoxy-phenyl)-phenyl-methanone ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 229.086 0.0 1.0 131-57-7 c1(C(c2ccccc2)=O)c(cc(OC)cc1)O 1S/C14H12O3/c1-17-11-7-8-12(13(15)9-11)14(16)10-5-3-2-4-6-10/h2-9,15H,1H3 3.0 Positive MASSBANK 229.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H12O3 DXGLGDHPHMLXJC-UHFFFAOYSA-N DXGLGDHPHMLXJC Benzenoids Benzene and substituted derivatives Benzophenones mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207587 CCMSLIB00006681219 299 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810701 37123.3 45.2795 0.0871338 4 1.52588e-05 175.119 1 temp/skin_11_90_OF.mzML299 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003135259 2738 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810666 42022.3 432.897 6.97259 2 0.00146484 210.087 1 temp/bld_plt1_09_360_1.mzML2738 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003139536 1481 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810638 103318.0 232.413 1.6361 11 0.000762939 466.317 1 temp/bld_plt1_08_240_1.mzML1481 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00005738623 2110 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810627 101512.0 324.226 0.109291 6 3.05176e-05 279.232 1 temp/skin_11_360_UB.mzML2110 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 3006 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810616 50423.3 474.204 6.7547 2 0.00141907 210.087 1 temp/derm_000092431.mzML3006 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654764 1293 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.810581 81582.9 201.464 7.24641 3 0.00175476 242.154 1 temp/bld_plt2_10_720_1.mzML1293 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00013654763 1385 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.810574 99605.6 214.015 0.784903 2 0.000213623 272.165 1 temp/bld_plt2_08_60_1.mzML1385 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010150835 160 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810573 84015.8 24.5672 1.92933 3 0.000320435 166.087 1 temp/bld_plt2_blk_02.mzML160 1 L-phenylalanine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 166.086 165.079 1.0 N[C@@H](Cc1ccccc1)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""" COLNVLDHVKWLRT-QMMMGPOBSA-N 3.0 Positive MCE-DRUG 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010150835 CCMSLIB00013651275 1564 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.810565 64806.5 240.338 2.94861 7 0.000534058 181.122 1 temp/skin_05_120_FH.mzML1564 1 CCMSLIB00010133244 111 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810565 765280.0 16.3307 0.454287 6 0.000106812 235.119 1 temp/skin_03_600_UB.mzML111 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010108593 264 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810561 133948.0 40.5759 2.75618 3 0.000457764 166.086 1 temp/bld_plt2_02_30_1.mzML264 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00000221217 426 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81056 29572.3 67.2066 2.41132 3 0.000701904 291.086 1 temp/skin_04_720_OF.mzML426 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135259 2917 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810537 35693.0 445.327 7.98943 2 0.00167847 210.088 1 temp/bld_plt2_blk_02.mzML2917 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2354 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810536 39268.2 372.236 1.53008 6 0.000427246 279.232 1 temp/bld_plt2_01_1440_1.mzML2354 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 923 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810533 38406.8 136.974 1.35357 3 0.000396729 293.098 1 temp/bld_plt2_blk_02.mzML923 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010152594 2236 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810525 632934.0 341.388 0.10932 2 3.05176e-05 279.159 1 temp/skin_03_90_UB.mzML2236 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003136493 186 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810515 43476.3 27.8717 1.62848 6 0.000335693 206.139 1 temp/skin_02_600_OF.mzML186 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00003135259 2781 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810491 35812.0 432.868 6.89996 2 0.00144958 210.087 1 temp/skin_05_90_OF.mzML2781 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010149160 2092 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810489 84238.3 325.174 0.203292 7 0.00012207 600.468 1 temp/skin_02_120_FH.mzML2092 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010102901 107 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81044 459751.0 15.9049 0.693284 4 0.000137329 198.085 1 temp/skin_08_720_OF.mzML107 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003136870 2252 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810439 115620.0 344.575 1.61604 10 0.000457764 283.263 1 temp/skin_09_360_FH.mzML2252 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1865 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810431 48109.4 288.821 4.16677 6 0.000762939 183.102 1 temp/skin_10_90_FH.mzML1865 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00004680092 1242 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810407 195694.0 192.191 2.96561 4 0.00128174 432.202 1 temp/bld_plt2_trep_09_120_T2.mzML1242 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00005435513 1427 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810386 5115500.0 223.817 0.196332 17 9.15527e-05 466.316 1 temp/derm_000092451.mzML1427 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00003135259 2766 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810349 39158.2 426.715 7.04522 2 0.0014801 210.087 1 temp/skin_05_480_UB.mzML2766 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 348 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810331 76496.6 54.1845 72.0077 5 0.0131836 183.099 1 temp/skin_01_1440_OF.mzML348 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00000567955 2866 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810261 27882.2 457.331 3.25524 6 0.000915527 281.248 1 temp/bld_plt2_04_360_1.mzML2866 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00004694538 516 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810218 39565.7 80.845 64.2798 4 0.0131836 205.084 1 temp/skin_07_600_OF.mzML516 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003135259 2665 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810202 30639.2 423.662 8.06206 2 0.00169373 210.088 1 temp/bld_plt2_10_90_1.mzML2665 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1505 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8102 55189.6 239.285 1.04121 2 0.000305176 293.098 1 temp/bld_plt1_02_600_1.mzML1505 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 2012 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810176 50536.1 306.591 4.33344 6 0.000793457 183.102 1 temp/skin_05_0_FH.mzML2012 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1673 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810145 76285.9 257.014 3.08341 6 0.000564575 183.102 1 temp/skin_05_120_UB.mzML1673 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 3060 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810144 36154.4 489.075 7.84417 2 0.00164795 210.088 1 temp/bld_plt2_09_480_1.mzML3060 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005765733 918 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810127 36470.5 143.567 2.23 3 0.000473022 212.118 1 temp/bld_plt1_03_90_1.mzML918 1 Massbank:LU084502 1,3-Diphenylguanidine|1,2-diphenylguanidine ESI Hybrid FT Isolated Massbank Massbank M+H 212.118 0.0 1.0 102-06-7 N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) 3.0 Positive MASSBANK 212.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H13N3 OWRCNXZUPFZXOS-UHFFFAOYSA-N OWRCNXZUPFZXOS Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765733 CCMSLIB00013654849 2549 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.810089 48352.5 392.45 3.86259 3 0.00146484 379.238 1 temp/skin_04_60_FH.mzML2549 1 CCMSLIB00003135932 1724 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810074 47628.8 267.698 4.2501 6 0.000778198 183.102 1 temp/skin_07_30_FH.mzML1724 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2084 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810072 81710.7 320.218 0.218582 5 6.10352e-05 279.232 1 temp/skin_05_720_UB.mzML2084 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810067 116470.0 15.8429 1.67172 2 0.000610352 365.106 1 temp/skin_01_720_FH.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013654623 1065 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.810049 39864.1 159.261 3.57198 6 0.00106812 299.027 1 temp/bld_plt1_blk_04.mzML1065 1 CCMSLIB00010111615 193 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810044 44391.8 28.2426 0.592175 5 0.00012207 206.139 1 temp/skin_02_240_OF.mzML193 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00010149160 2124 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810013 1080370.0 331.437 0.813168 7 0.000488281 600.468 1 temp/skin_07_30_UB.mzML2124 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003138721 1826 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.810013 56654.6 291.56 3.16042 12 0.00112915 357.279 1 temp/bld_plt2_03_30_1.mzML1826 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-2H2O 357.278 0.0 1.0 474259 3.0 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138721 CCMSLIB00005877199 1228 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81001 48633.1 191.634 2.26206 2 0.000946045 418.223 1 temp/bld_plt1_01_60_1.mzML1228 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00003135259 2678 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.81 34801.2 426.659 7.62627 2 0.00160217 210.088 1 temp/bld_plt1_05_480_1.mzML2678 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000205145 1331 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809986 74601.5 206.041 0.336081 12 0.00012207 363.217 1 temp/bld_plt2_01_1440_1.mzML1331 1 Massbank:BML01020 Hydrocortisone ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 363.217 0.0 1.0 50-23-7 CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O 1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3 3.0 Positive MASSBANK 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-UHFFFAOYSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205145 CCMSLIB00010135642 1642 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80997 86304.8 256.32 0.135537 9 6.10352e-05 450.321 1 temp/derm_000092453.mzML1642 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00010150325 2404 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809964 103684.0 373.07 0.187049 7 6.10352e-05 326.305 1 temp/skin_10_30_FH.mzML2404 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00006682566 313 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809955 37303.4 47.7554 0.346588 5 6.10352e-05 176.103 1 temp/skin_02_1440_UB.mzML313 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA032116 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006682566 CCMSLIB00003135259 2759 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80995 45820.8 441.176 7.11785 2 0.00149536 210.087 1 temp/bld_plt2_10_30_1.mzML2759 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006680969 211 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809947 24876.9 32.1403 0.207963 6 4.57764e-05 220.118 1 temp/bld_plt1_trep_10_120_T2.mzML211 1 PANTOTHENIC ACID ESI qTof isolated MoNA MoNA:MoNA033111 M+H 220.118 0.0 1.0 CC(C)(CO)C(/C(=N/CCC(=O)O)/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)""" 3.0 positive MONA 220.118 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:CCMSLIB00006680969 CCMSLIB00000567923 2473 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809922 121592.0 393.108 2.17016 10 0.000610352 281.248 1 temp/bld_plt2_07_480_1.mzML2473 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00000205903 147 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809918 33015.3 22.0945 0.316532 4 7.62939e-05 241.031 1 temp/bld_plt1_04_60_1.mzML147 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00010133612 1846 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809905 119980.0 283.931 42.8341 2 0.0197144 460.269 1 temp/skin_05_90_OF.mzML1846 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000567955 2225 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809902 128544.0 351.524 3.25524 6 0.000915527 281.248 1 temp/bld_plt2_02_720_1.mzML2225 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2686 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809898 44733.6 422.908 6.68207 2 0.00140381 210.087 1 temp/derm_000092456.mzML2686 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005736064 1866 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809872 85212.3 291.863 2.27867 9 0.000640869 281.248 1 temp/skin_09_1440_UB.mzML1866 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003135259 2892 ccms_peak/raw_data/diphen_calcurve_50ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809864 27558.5 430.836 6.31891 2 0.00132751 210.087 1 temp/diphen_calcurve_50ngmL_2.mzML2892 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136615 1603 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809845 123780.0 253.939 0.429507 13 0.000152588 355.263 1 temp/bld_plt1_08_30_1.mzML1603 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 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00013655185 948 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.809844 36027.3 146.002 1.44776 7 0.000396729 274.03 1 temp/derm_000092451.mzML948 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013655185 967 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.809841 35066.8 147.119 1.67049 6 0.000457764 274.03 1 temp/bld_plt2_04_90_1.mzML967 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013655151 317 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.809838 44282.0 49.2307 2.46641 5 0.000579834 235.093 1 temp/bld_plt1_05_600_1.mzML317 1 CCMSLIB00013655151 314 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.80981 45844.6 48.2454 2.46641 5 0.000579834 235.093 1 temp/bld_plt1_trep_07_120_T2.mzML314 1 CCMSLIB00003135259 2864 ccms_peak/raw_data/diphen_calcurve_250ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809808 36223.0 428.153 5.81049 2 0.0012207 210.087 1 temp/diphen_calcurve_250ngmL_3.mzML2864 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2972 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809806 27976.3 466.256 6.68207 2 0.00140381 210.087 1 temp/derm_000092453.mzML2972 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010135391 212 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80979 136258.0 31.6198 0.296088 5 6.10352e-05 206.139 1 temp/skin_07_360_FH.mzML212 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00000567955 2226 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809754 168600.0 352.908 3.47226 7 0.000976562 281.248 1 temp/bld_plt2_10_90_1.mzML2226 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567955 1893 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809732 91926.8 291.665 1.84464 8 0.000518799 281.248 1 temp/skin_04_60_UB.mzML1893 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013655151 507 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.80973 39064.1 79.7094 2.40151 6 0.000564575 235.093 1 temp/bld_plt1_02_480_1.mzML507 1 CCMSLIB00003135259 2822 ccms_peak/raw_data/skin_blank_31.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809697 35551.1 425.029 7.55364 2 0.00158691 210.088 1 temp/skin_blank_31.mzML2822 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 2478 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809688 61355.4 393.301 3.03823 10 0.000854492 281.248 1 temp/bld_plt1_10_600_1.mzML2478 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010114338 2573 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809679 52990.4 411.83 0.230102 7 6.10352e-05 265.253 1 temp/bld_plt2_10_30_1.mzML2573 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003136870 2265 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809668 53333.0 343.916 1.72377 8 0.000488281 283.263 1 temp/bld_plt1_blk_02.mzML2265 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006679780 196 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809654 36902.4 29.3396 0.337077 4 6.10352e-05 181.072 1 temp/skin_08_360_UB.mzML196 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00010151338 2463 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809647 69734.2 382.344 1.60928 3 0.000640869 398.233 1 temp/skin_05_30_UB.mzML2463 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00003135932 952 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809623 127363.0 150.627 3.33341 6 0.000610352 183.102 1 temp/skin_04_60_OF.mzML952 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 2339 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8096 59482.6 363.864 1.51911 8 0.000427246 281.247 1 temp/skin_01_720_UB.mzML2339 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567955 2221 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809595 165342.0 353.454 2.49569 7 0.000701904 281.248 1 temp/bld_plt2_04_720_1.mzML2221 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651275 1569 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.809579 60403.9 240.623 1.0952 6 0.000198364 181.122 1 temp/skin_11_360_FH.mzML1569 1 CCMSLIB00013655151 313 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.809535 34593.1 48.8372 2.72604 6 0.000640869 235.093 1 temp/bld_plt2_07_90_1.mzML313 1 CCMSLIB00010150325 2446 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809476 133827.0 373.766 0.280574 8 9.15527e-05 326.305 1 temp/skin_05_0_FH.mzML2446 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00003135932 1669 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809472 56510.5 257.608 3.33341 6 0.000610352 183.102 1 temp/skin_09_1440_OF.mzML1669 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884957 343 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809448 126067.0 53.3672 73.5912 5 0.0134735 183.099 1 temp/skin_04_720_OF.mzML343 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2759 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809438 35136.5 433.213 6.89996 2 0.00144958 210.087 1 temp/skin_10_60_UB.mzML2759 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1196 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.809438 294859.0 181.682 2.82216 6 0.000793457 281.154 1 temp/skin_11_0_OF.mzML1196 1 CCMSLIB00005884957 343 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809437 84011.6 53.5033 72.8411 5 0.0133362 183.099 1 temp/skin_01_600_UB.mzML343 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013647550 2279 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.809421 379926.0 344.885 0.734631 4 0.000244141 332.331 1 temp/skin_11_90_FH.mzML2279 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00000567955 2436 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809378 37655.7 372.546 1.95315 7 0.000549316 281.248 1 temp/skin_11_720_UB.mzML2436 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010150325 2404 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80937 126272.0 373.769 0.0935246 7 3.05176e-05 326.305 1 temp/skin_09_240_UB.mzML2404 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00006679960 2219 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809299 52270.4 343.09 1.83151 9 0.000518799 283.264 1 temp/skin_09_120_FH.mzML2219 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00005883846 110 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809297 70269.2 16.2635 1.59224 5 0.000289917 182.081 1 temp/derm_000092449.mzML110 1 L-TYROSINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883846 CCMSLIB00006674961 1329 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809271 246959.0 205.65 81.9653 2 0.0155792 190.087 1 temp/bld_plt2_03_1440_1.mzML1329 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003136025 2002 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80927 31966.2 314.356 2.20632 3 0.000671387 304.3 1 temp/bld_plt2_02_120_1.mzML2002 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003135259 2545 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809265 27659.5 405.382 6.7547 2 0.00141907 210.087 1 temp/bld_plt1_11_30_1.mzML2545 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 1891 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809264 25068.1 292.865 1.19359 6 0.000335693 281.247 1 temp/skin_10_120_OF.mzML1891 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005435780 202 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809263 53915.9 30.0774 3.19628 5 0.00100708 315.08 1 temp/bld_plt2_05_120_1.mzML202 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00000221217 482 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809246 35697.1 74.757 3.04036 4 0.00088501 291.086 1 temp/skin_11_90_UB.mzML482 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135259 2867 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809237 36748.0 446.892 6.82733 2 0.00143433 210.087 1 temp/derm_000092416.mzML2867 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010152594 2270 ccms_peak/raw_data/skin_blank_18.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809236 42445.7 339.344 1.0932 2 0.000305176 279.159 1 temp/skin_blank_18.mzML2270 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006681690 289 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809203 42292.9 43.5699 0.0 4 0.0 176.103 1 temp/skin_05_120_OF.mzML289 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00003060632 1010 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809195 25724.2 156.934 0.225195 2 6.10352e-05 271.032 1 temp/bld_plt1_11_120_1.mzML1010 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00013643816 1187 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.809195 236826.0 182.098 2.38798 6 0.000671387 281.154 1 temp/skin_03_240_UB.mzML1187 1 CCMSLIB00005733471 1935 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809165 29298.0 301.728 1.95315 5 0.000549316 281.248 1 temp/derm_000092372.mzML1935 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00005883845 117 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809164 76635.7 17.8319 1.84365 6 0.000335693 182.081 1 temp/derm_000092423.mzML117 1 L-TYROSINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883845 CCMSLIB00006674961 1332 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809158 192670.0 205.367 81.1625 2 0.0154266 190.086 1 temp/bld_plt1_02_90_1.mzML1332 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003135259 2901 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809142 51032.8 451.94 6.5368 2 0.00137329 210.087 1 temp/derm_000092425.mzML2901 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006119600 401 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809137 67416.2 61.4157 0.337077 3 6.10352e-05 181.072 1 temp/bld_plt1_11_120_1.mzML401 1 Theophylline - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1c2c(c(=O)n(c1=O)C)nc[nH]2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006119600 CCMSLIB00003135259 2686 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809121 29001.4 428.875 7.62627 2 0.00160217 210.088 1 temp/bld_plt2_08_480_1.mzML2686 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1880 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809119 55602.3 287.863 4.0001 6 0.000732422 183.102 1 temp/skin_11_60_UB.mzML1880 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 2252 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809052 161641.0 354.289 2.60419 7 0.000732422 281.248 1 temp/bld_plt1_09_360_1.mzML2252 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2793 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809037 27096.5 433.454 6.60944 2 0.00138855 210.087 1 temp/skin_04_240_UB.mzML2793 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00004680092 1248 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.809034 202290.0 191.71 3.53048 3 0.00152588 432.203 1 temp/bld_plt2_trep_10_120_T1.mzML1248 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003135259 2738 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808996 41787.8 428.035 7.26312 2 0.00152588 210.088 1 temp/skin_07_600_OF.mzML2738 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010107223 1176 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808991 80393.9 181.142 1.12961 6 0.000213623 189.112 1 temp/skin_10_720_UB.mzML1176 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010107223 CCMSLIB00006675278 147 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808982 125287.0 21.5108 2.12016 2 0.000549316 259.093 1 temp/skin_10_30_UB.mzML147 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005435594 1512 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808978 95492.4 233.604 1.39207 11 0.000671387 482.294 1 temp/derm_000092372.mzML1512 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.293 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 482.293 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:CCMSLIB00005435594 CCMSLIB00000223091 467 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808971 34502.5 74.7477 2.93552 4 0.000854492 291.086 1 temp/skin_08_90_FH.mzML467 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003136765 2580 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80894 244922.0 413.292 1.40057 11 0.000396729 283.263 1 temp/bld_plt2_05_30_1.mzML2580 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135932 1986 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808931 44311.0 302.05 3.83343 6 0.000701904 183.102 1 temp/skin_03_90_UB.mzML1986 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567923 2567 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808926 62561.7 396.671 1.41061 10 0.000396729 281.247 1 temp/skin_02_600_UB.mzML2567 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003136870 2175 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808919 76008.2 343.058 1.83151 10 0.000518799 283.264 1 temp/bld_plt2_07_90_1.mzML2175 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000567955 2224 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808918 122984.0 351.64 3.25524 6 0.000915527 281.248 1 temp/bld_plt2_11_60_1.mzML2224 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010102901 108 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808903 431810.0 15.9189 0.231095 4 4.57764e-05 198.085 1 temp/skin_09_60_OF.mzML108 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003138966 1249 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808894 149474.0 194.792 1.96195 5 0.000335693 171.102 1 temp/skin_07_600_FH.mzML1249 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00000221715 303 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808813 29714.3 46.9324 5.83793 4 0.00102234 175.119 1 temp/skin_05_60_UB.mzML303 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00003135932 1845 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808792 47006.7 288.355 3.83343 6 0.000701904 183.102 1 temp/skin_04_0_OF.mzML1845 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010152594 2263 ccms_peak/raw_data/skin_blank_30.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808789 60070.2 338.852 0.10932 2 3.05176e-05 279.159 1 temp/skin_blank_30.mzML2263 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135259 2807 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808755 36389.0 431.4 6.46417 2 0.00135803 210.087 1 temp/skin_11_0_OF.mzML2807 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006680109 1322 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808694 70540.0 206.457 0.420101 11 0.000152588 363.217 1 temp/bld_plt1_09_600_1.mzML1322 1 CORTISOL ESI Orbitrap isolated MoNA MoNA:MoNA038622 M+H 363.217 0.0 1.0 C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@](C(=O)CO)([C@@]4(C)C[C@@H]([C@@H]31)O)O """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680109 CCMSLIB00013655185 950 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.808659 47598.3 146.372 2.11595 6 0.000579834 274.031 1 temp/bld_plt2_03_720_1.mzML950 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135932 988 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808623 107871.0 151.083 2.66673 5 0.000488281 183.101 1 temp/skin_03_120_OF.mzML988 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006674961 1320 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808619 215815.0 204.763 81.7244 2 0.0155334 190.087 1 temp/bld_plt2_01_240_1.mzML1320 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00013644959 926 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.808548 71612.0 142.173 3.37916 4 0.00106812 316.09 1 temp/bld_plt2_08_0_1.mzML926 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00013651275 1537 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.808542 33583.4 240.612 2.35889 6 0.000427246 181.122 1 temp/skin_09_60_UB.mzML1537 1 CCMSLIB00003138786 1762 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808529 16278.6 276.857 0.966711 5 0.000198364 205.195 1 temp/bld_plt2_01_240_1.mzML1762 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.195 0.0 1.0 515695 3.0 Positive GNPS-NIST14-MATCHES 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138786 CCMSLIB00010145118 1268 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808506 42466.9 197.092 1.66593 3 0.000488281 293.098 1 temp/bld_plt2_04_720_1.mzML1268 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435514 1468 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808498 441815.0 224.55 0.88495 17 0.000396729 448.306 1 temp/derm_000092422.mzML1468 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00005762905 212 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808475 28370.9 32.2707 0.415926 4 9.15527e-05 220.118 1 temp/bld_plt1_11_600_1.mzML212 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1.0 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 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)/t7-/m0/s1 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00005465665 1516 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808454 257308.0 234.323 0.591575 11 0.000274658 464.283 1 temp/derm_000092421.mzML1516 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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 1.0 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=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""" 1.0 Positive BILELIB19 464.283 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:CCMSLIB00005465665 CCMSLIB00004719735 1332 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808419 79036.0 206.081 0.336081 11 0.00012207 363.217 1 temp/bld_plt2_04_0_1.mzML1332 1 Hydrocortisone ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001965 [M+H]+ 363.217 0.0 1.0 C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719735 CCMSLIB00010145118 1020 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808418 55223.1 151.933 1.45769 2 0.000427246 293.098 1 temp/bld_plt2_blk_01.mzML1020 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2761 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808401 38099.7 439.58 7.26312 2 0.00152588 210.088 1 temp/bld_plt2_01_240_1.mzML2761 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013649586 2511 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.808367 178303.0 395.128 0.932785 9 0.000610352 654.332 1 temp/derm_000092432.mzML2511 1 CCMSLIB00010135642 1645 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808367 67810.7 260.2 0.542148 10 0.000244141 450.322 1 temp/bld_plt2_04_720_1.mzML1645 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013654623 1069 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.808362 31965.1 159.426 3.77609 5 0.00112915 299.027 1 temp/bld_plt1_blk_02.mzML1069 1 CCMSLIB00005738623 2658 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80835 42217.3 421.456 1.31149 4 0.000366211 279.232 1 temp/bld_plt2_11_360_1.mzML2658 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 1820 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808334 52482.2 286.642 0.416483 3 0.00012207 293.098 1 temp/bld_plt1_01_360_1.mzML1820 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2708 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808327 29778.7 429.941 7.84417 2 0.00164795 210.088 1 temp/bld_plt1_07_240_1.mzML2708 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 191 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808324 125755.0 28.942 85.8425 5 0.0157166 183.102 1 temp/skin_02_30_OF.mzML191 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003136870 2652 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808323 58440.4 414.792 0.107736 9 3.05176e-05 283.263 1 temp/skin_02_120_UB.mzML2652 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808314 113094.0 16.393 1.58813 2 0.000579834 365.106 1 temp/skin_01_240_FH.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003060632 1008 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808313 26354.5 154.542 0.675586 2 0.000183105 271.032 1 temp/bld_plt2_11_360_1.mzML1008 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00003137324 114 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808304 63713.7 17.329 2.25899 5 0.000366211 162.113 1 temp/derm_000092430.mzML114 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.808292 382506.0 22.8626 3.00774 4 0.000854492 284.099 1 temp/skin_02_720_FH.mzML154 1 CCMSLIB00003136870 2254 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808276 152633.0 347.037 0.323208 10 9.15527e-05 283.263 1 temp/skin_02_720_FH.mzML2254 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808267 688417.0 16.5551 0.648982 6 0.000152588 235.119 1 temp/skin_05_0_UB.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003134732 2329 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808252 53563.9 363.72 1.42278 4 0.000427246 300.289 1 temp/skin_04_0_OF.mzML2329 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 1.0 544310 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) 3.0 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 CCMSLIB00003139536 1469 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808242 62371.7 232.705 0.588996 11 0.000274658 466.316 1 temp/bld_plt1_02_60_1.mzML1469 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00010149160 2185 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80823 75774.4 331.689 3.25267 6 0.00195312 600.47 1 temp/skin_11_0_OF.mzML2185 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135259 2750 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808215 30272.1 430.281 6.82733 2 0.00143433 210.087 1 temp/skin_01_120_FH.mzML2750 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005774649 2174 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808215 148911.0 339.845 0.223421 5 6.10352e-05 273.185 1 temp/skin_07_60_OF.mzML2174 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003137324 214 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808211 27974.1 32.8435 1.88249 4 0.000305176 162.113 1 temp/bld_plt2_03_720_1.mzML214 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00003140041 137 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808206 28048.5 20.3509 1.97123 6 0.000640869 325.113 1 temp/skin_03_30_FH.mzML137 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00003136870 2497 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808175 51340.8 386.021 0.215472 8 6.10352e-05 283.263 1 temp/skin_02_360_FH.mzML2497 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136956 1853 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808173 127312.0 289.792 4.06714 2 0.00238037 585.271 1 temp/bld_plt1_01_720_1.mzML1853 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010114338 2608 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.808154 39627.7 413.312 0.345152 7 9.15527e-05 265.253 1 temp/bld_plt2_11_60_1.mzML2608 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005738623 2679 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80814 55253.1 426.82 0.98362 6 0.000274658 279.232 1 temp/bld_plt2_04_360_1.mzML2679 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2598 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807984 30388.3 413.43 8.06206 2 0.00169373 210.088 1 temp/bld_plt1_11_90_1.mzML2598 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2703 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807983 41225.7 421.395 7.11785 2 0.00149536 210.087 1 temp/derm_000092425.mzML2703 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013646045 2496 ccms_peak/raw_data/derm_000092444.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.807972 131911.0 398.029 4.85046 11 0.00317383 654.332 1 temp/derm_000092444.mzML2496 1 CCMSLIB00013643816 1176 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.807925 196039.0 181.695 2.49652 6 0.000701904 281.154 1 temp/skin_05_0_UB.mzML1176 1 CCMSLIB00003136870 2212 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807918 60958.4 345.443 0.646415 9 0.000183105 283.263 1 temp/skin_10_0_FH.mzML2212 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013647776 1862 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.807885 213748.0 294.982 3.08467 7 0.000793457 257.226 1 temp/bld_plt1_08_30_1.mzML1862 1 CCMSLIB00003135259 2797 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807862 57808.6 446.374 6.7547 2 0.00141907 210.087 1 temp/derm_000092419.mzML2797 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005465384 1736 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807814 82775.3 276.29 0.0854167 11 3.05176e-05 357.279 1 temp/bld_plt2_08_360_1.mzML1736 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-2H2O+H 357.279 392.293 1.0 [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""" 1.0 Positive BILELIB19 357.279 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:CCMSLIB00005465384 CCMSLIB00000209586 1702 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807797 85557.0 261.253 1.68426 6 0.000289917 172.133 1 temp/skin_03_30_UB.mzML1702 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00003135259 2636 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807795 37337.8 418.628 7.26312 2 0.00152588 210.088 1 temp/derm_000092386.mzML2636 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136765 2657 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807778 54972.9 414.34 0.861887 10 0.000244141 283.263 1 temp/skin_08_1440_FH.mzML2657 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013655185 961 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.807776 46106.3 147.951 2.67278 7 0.000732422 274.031 1 temp/bld_plt1_07_240_1.mzML961 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005733471 2357 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80777 29730.2 364.368 1.51911 5 0.000427246 281.247 1 temp/skin_09_480_FH.mzML2357 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00013645104 1907 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.80777 37048.8 293.746 4.13481 8 0.0012207 295.227 1 temp/skin_10_120_FH.mzML1907 1 CCMSLIB00003136765 2652 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807764 54596.9 412.62 1.18509 9 0.000335693 283.263 1 temp/skin_02_60_FH.mzML2652 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013655185 957 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.807741 47795.3 147.038 2.11595 7 0.000579834 274.031 1 temp/bld_plt2_04_0_1.mzML957 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00010147050 2296 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807721 93236.6 351.357 0.643987 3 0.000183105 284.331 1 temp/skin_11_1440_FH.mzML2296 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00006674961 1314 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807701 382293.0 204.354 81.4033 2 0.0154724 190.086 1 temp/bld_plt2_02_1440_1.mzML1314 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005738623 2426 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807648 55790.8 372.248 0.437164 7 0.00012207 279.232 1 temp/skin_03_360_FH.mzML2426 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005884957 351 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807634 83591.8 55.1045 73.3411 5 0.0134277 183.099 1 temp/skin_09_60_UB.mzML351 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00000567923 1909 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807634 128616.0 291.17 3.03823 9 0.000854492 281.248 1 temp/skin_07_360_UB.mzML1909 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013654623 1031 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.807621 45752.9 159.439 3.77609 6 0.00112915 299.027 1 temp/bld_plt2_08_0_1.mzML1031 1 CCMSLIB00003135932 1853 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807594 39137.4 286.505 3.58342 6 0.000656128 183.102 1 temp/skin_04_0_FH.mzML1853 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2265 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807585 111810.0 346.262 0.215472 10 6.10352e-05 283.263 1 temp/skin_03_360_UB.mzML2265 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005746713 1110 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807531 105777.0 171.178 0.67223 5 0.000244141 363.18 1 temp/skin_10_480_OF.mzML1110 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003135259 2552 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807527 26838.7 405.755 6.89996 2 0.00144958 210.087 1 temp/bld_plt1_04_60_1.mzML2552 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1455 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807524 54578.7 230.498 0.416483 3 0.00012207 293.098 1 temp/bld_plt2_07_240_1.mzML1455 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000567923 2579 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807501 178931.0 411.398 2.92972 10 0.000823975 281.248 1 temp/bld_plt2_04_720_1.mzML2579 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010129864 2068 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807487 64064.9 317.296 1.25824 4 0.000518799 412.322 1 temp/skin_05_720_OF.mzML2068 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003135259 2660 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807474 31143.8 422.939 7.26312 2 0.00152588 210.088 1 temp/bld_plt1_04_60_1.mzML2660 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2037 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807451 71573.5 318.1 0.437164 6 0.00012207 279.232 1 temp/skin_01_240_UB.mzML2037 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2794 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807447 36549.1 434.694 6.24628 2 0.00131226 210.087 1 temp/skin_07_0_UB.mzML2794 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1196 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.807442 247922.0 181.974 2.17089 6 0.000610352 281.153 1 temp/skin_11_240_UB.mzML1196 1 CCMSLIB00005774649 2215 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807389 170483.0 340.11 0.446841 5 0.00012207 273.185 1 temp/skin_07_240_UB.mzML2215 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00005884957 1635 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807385 121942.0 256.494 84.759 5 0.0155182 183.102 1 temp/skin_01_240_FH.mzML1635 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005738623 2548 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807354 38884.0 404.348 0.327873 5 9.15527e-05 279.232 1 temp/bld_plt2_03_120_1.mzML2548 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010148019 1887 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807341 42992.1 293.812 0.304881 5 9.15527e-05 300.29 1 temp/skin_02_90_UB.mzML1887 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003136870 2240 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807334 126333.0 344.715 0.107736 9 3.05176e-05 283.263 1 temp/skin_05_720_OF.mzML2240 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013645127 1509 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.807329 52954.5 229.096 8.14629 7 0.0022583 277.216 1 temp/skin_03_1440_FH.mzML1509 1 CCMSLIB00005884958 198 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807315 81473.0 30.1505 85.1757 5 0.0155945 183.102 1 temp/skin_07_60_FH.mzML198 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00000567923 2647 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807302 51866.8 424.309 2.49569 8 0.000701904 281.248 1 temp/bld_plt1_07_1440_1.mzML2647 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00000567955 2315 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807293 119983.0 353.22 1.41061 8 0.000396729 281.247 1 temp/skin_11_480_OF.mzML2315 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010114542 2573 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807233 32595.1 413.147 1.71275 5 0.000457764 267.268 1 temp/bld_plt1_02_600_1.mzML2573 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00010148019 1890 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807225 81166.2 295.033 0.203254 6 6.10352e-05 300.29 1 temp/skin_10_360_UB.mzML1890 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013650515 938 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.807223 70070.3 148.558 29.843 5 0.00814819 273.027 1 temp/skin_10_30_OF.mzML938 1 CCMSLIB00005884957 345 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807209 105598.0 53.6137 73.4245 5 0.013443 183.099 1 temp/skin_01_600_FH.mzML345 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005738623 2619 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807189 39405.0 417.739 0.109291 5 3.05176e-05 279.232 1 temp/bld_plt1_11_1440_1.mzML2619 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005746713 1104 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807186 111077.0 171.363 0.588202 4 0.000213623 363.18 1 temp/skin_04_240_OF.mzML1104 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00000223091 480 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807185 26164.1 74.4285 1.5726 4 0.000457764 291.087 1 temp/skin_05_1440_FH.mzML480 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013642312 1872 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.807176 44299.8 286.361 13.4303 6 0.00372314 277.217 1 temp/skin_11_1440_FH.mzML1872 1 CCMSLIB00010145118 819 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807174 42557.5 121.725 0.832966 3 0.000244141 293.098 1 temp/bld_plt2_blk_02.mzML819 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010151342 2430 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807169 34950.8 382.077 1.45602 2 0.000579834 398.233 1 temp/skin_07_90_OF.mzML2430 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151342 CCMSLIB00003135259 2708 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807153 28589.4 425.309 7.19048 2 0.00151062 210.088 1 temp/skin_07_30_FH.mzML2708 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 338 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807106 99393.0 53.3361 73.1744 5 0.0133972 183.099 1 temp/skin_02_0_UB.mzML338 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2733 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807099 43216.6 429.113 8.20732 2 0.00172424 210.088 1 temp/bld_plt1_trep_10_120_T2.mzML2733 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136025 2010 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807097 24032.8 314.655 3.71064 3 0.00112915 304.3 1 temp/skin_01_0_UB.mzML2010 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00006674961 1326 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807086 275604.0 204.778 81.8047 3 0.0155487 190.087 1 temp/bld_plt2_04_1440_1.mzML1326 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003135259 2797 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80708 33763.1 438.925 6.89996 2 0.00144958 210.087 1 temp/skin_07_90_UB.mzML2797 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000205903 155 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807078 32799.1 23.4328 1.13951 4 0.000274658 241.031 1 temp/bld_plt1_11_1440_1.mzML155 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00003138966 1200 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807077 124617.0 179.279 1.78359 5 0.000305176 171.102 1 temp/derm_000092455.mzML1200 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00010152594 2255 ccms_peak/raw_data/skin_blank_25.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807059 52103.9 338.751 0.10932 3 3.05176e-05 279.159 1 temp/skin_blank_25.mzML2255 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00000567955 2142 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80705 53449.7 327.354 2.17016 7 0.000610352 281.248 1 temp/skin_03_120_UB.mzML2142 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013654436 2256 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.80704 221121.0 347.62 42.2431 3 0.0140381 332.331 1 temp/skin_08_720_OF.mzML2256 1 CCMSLIB00003136870 2179 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807031 50845.7 342.725 1.5083 8 0.000427246 283.263 1 temp/bld_plt1_09_360_1.mzML2179 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010150326 2414 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807031 78543.2 374.534 0.0935246 5 3.05176e-05 326.305 1 temp/skin_02_0_FH.mzML2414 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150326 CCMSLIB00000223091 461 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.807025 35083.0 71.4885 2.93552 4 0.000854492 291.086 1 temp/skin_05_30_FH.mzML461 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00010149160 2179 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806996 71118.9 331.786 0.50823 7 0.000305176 600.468 1 temp/skin_03_0_UB.mzML2179 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010148019 1902 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806975 73254.1 294.189 0.406509 7 0.00012207 300.29 1 temp/skin_05_60_FH.mzML1902 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005435513 1457 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806959 846521.0 224.771 1.0471 17 0.000488281 466.316 1 temp/derm_000092421.mzML1457 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00010114338 2235 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806937 90135.6 344.22 1.26556 8 0.000335693 265.253 1 temp/skin_08_720_OF.mzML2235 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135932 1126 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806928 184633.0 176.607 2.75007 6 0.00050354 183.102 1 temp/skin_04_30_OF.mzML1126 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2754 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806925 40328.2 428.049 7.11785 2 0.00149536 210.087 1 temp/skin_09_480_UB.mzML2754 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2880 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806922 36146.3 443.709 5.44734 2 0.00114441 210.087 1 temp/skin_03_360_OF.mzML2880 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006366247 339 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806899 32718.5 51.9697 12.7904 3 0.00372314 291.086 1 temp/skin_11_60_UB.mzML339 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366247 CCMSLIB00013646220 1859 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.806884 146132.0 286.138 0.826958 9 0.000244141 295.227 1 temp/skin_05_0_OF.mzML1859 1 CCMSLIB00010114338 2586 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806878 83728.8 414.098 0.920407 7 0.000244141 265.253 1 temp/bld_plt1_09_60_1.mzML2586 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005435563 1390 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806876 62581.1 216.251 2.16041 10 0.0010376 480.278 1 temp/derm_000092385.mzML1390 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 480.279 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 480.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435563 CCMSLIB00013654623 1039 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.806844 31565.4 158.859 3.67404 6 0.00109863 299.027 1 temp/bld_plt2_trep_10_120_T3.mzML1039 1 CCMSLIB00003135932 1741 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806839 40969.3 272.394 3.58342 6 0.000656128 183.102 1 temp/skin_04_0_OF.mzML1741 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010145118 1847 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806838 50248.3 292.234 0.416483 2 0.00012207 293.098 1 temp/bld_plt1_10_120_1.mzML1847 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005884957 340 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806801 86001.9 53.2683 73.2578 5 0.0134125 183.099 1 temp/skin_10_360_UB.mzML340 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2602 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806799 32175.4 415.866 7.26312 2 0.00152588 210.088 1 temp/bld_plt1_10_1440_1.mzML2602 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1186 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806791 53617.9 181.859 1.35357 2 0.000396729 293.098 1 temp/bld_plt2_trep_09_120_T3.mzML1186 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136870 2220 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806784 59793.1 344.719 0.107736 10 3.05176e-05 283.263 1 temp/skin_05_240_FH.mzML2220 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 2079 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806781 50379.7 324.146 1.09291 6 0.000305176 279.232 1 temp/skin_08_0_OF.mzML2079 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679518 489 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80678 34384.4 75.2172 1.56236 4 0.000320435 205.097 1 temp/bld_plt1_07_120_1.mzML489 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037105 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679518 CCMSLIB00005749721 1095 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806762 103497.0 171.19 0.0840288 4 3.05176e-05 363.18 1 temp/skin_08_60_FH.mzML1095 1 Massbank:PR304010 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005749721 CCMSLIB00005738623 2389 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80676 74891.0 372.888 0.546456 6 0.000152588 279.232 1 temp/bld_plt2_trep_10_120_T1.mzML2389 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010133612 1825 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806753 68220.2 284.214 42.9004 2 0.0197449 460.269 1 temp/skin_10_30_OF.mzML1825 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005884957 345 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806748 88330.8 53.601 73.3411 5 0.0134277 183.099 1 temp/skin_08_0_UB.mzML345 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010145118 1197 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806717 54208.9 182.283 1.04121 2 0.000305176 293.098 1 temp/bld_plt2_trep_10_120_T2.mzML1197 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010118559 1250 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806714 124143.0 194.821 2.94292 6 0.00050354 171.102 1 temp/skin_02_1440_FH.mzML1250 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00010145118 1376 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806653 59986.0 214.736 0.728845 3 0.000213623 293.098 1 temp/bld_plt2_02_1440_1.mzML1376 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013651275 1573 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.806608 85991.0 240.374 2.1904 6 0.000396729 181.122 1 temp/skin_11_600_FH.mzML1573 1 CCMSLIB00003136870 2590 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806595 794945.0 414.171 1.07736 10 0.000305176 283.263 1 temp/bld_plt2_05_120_1.mzML2590 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643520 1312 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.806582 235680.0 199.962 12.139 6 0.00363159 299.164 1 temp/skin_11_30_UB.mzML1312 1 CCMSLIB00000567955 2217 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806572 182636.0 353.735 3.36375 7 0.000946045 281.248 1 temp/bld_plt2_08_360_1.mzML2217 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010152594 2275 ccms_peak/raw_data/skin_blank_17.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806568 44722.6 339.473 0.218639 2 6.10352e-05 279.159 1 temp/skin_blank_17.mzML2275 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006679960 2661 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806556 102195.0 414.934 0.323208 10 9.15527e-05 283.263 1 temp/skin_02_1440_FH.mzML2661 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013655185 967 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.806509 37982.9 146.337 1.33639 6 0.000366211 274.03 1 temp/derm_000092453.mzML967 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005738623 2640 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806494 36604.8 418.614 1.09291 6 0.000305176 279.232 1 temp/bld_plt2_07_90_1.mzML2640 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003140174 1782 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806493 41469.4 277.037 2.55964 5 0.000732422 286.144 1 temp/skin_02_1440_FH.mzML1782 1 Spectral Match to Piperine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 286.143 0.0 1.0 94622 3.0 Positive GNPS-NIST14-MATCHES 286.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Alkaloid[Chemical Family]||Food molecule[Source Environment] mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140174 CCMSLIB00005435513 1463 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80647 427492.0 224.95 0.850772 16 0.000396729 466.316 1 temp/derm_000092427.mzML1463 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00010135642 1676 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806469 110678.0 258.446 0.406611 9 0.000183105 450.321 1 temp/derm_000092418.mzML1676 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00003135259 2717 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806437 29550.1 428.876 7.19048 2 0.00151062 210.088 1 temp/bld_plt2_08_1440_1.mzML2717 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010149161 2124 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806424 1075550.0 328.959 0.609876 11 0.000366211 600.469 1 temp/skin_07_60_UB.mzML2124 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149161 CCMSLIB00003137324 108 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806406 95577.7 16.0357 3.10611 5 0.00050354 162.113 1 temp/derm_000092432.mzML108 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00010148019 1931 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806351 64287.4 294.593 0.406509 8 0.00012207 300.29 1 temp/skin_03_600_OF.mzML1931 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003135259 2801 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806325 36562.0 436.664 6.46417 2 0.00135803 210.087 1 temp/skin_03_0_OF.mzML2801 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133612 1840 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806321 77193.3 284.621 42.3036 2 0.0194702 460.269 1 temp/skin_01_240_OF.mzML1840 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006679654 111 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806315 922214.0 16.5586 2.82375 4 0.000457764 162.112 1 temp/skin_02_480_FH.mzML111 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00013647550 2270 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.806312 339473.0 343.378 0.734631 3 0.000244141 332.331 1 temp/skin_11_0_FH.mzML2270 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00010114511 2547 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8063 213309.0 397.236 5.55473 11 0.00354004 637.306 1 temp/derm_000092449.mzML2547 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00000567923 2565 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806285 54070.4 398.467 1.95315 9 0.000549316 281.248 1 temp/skin_02_480_UB.mzML2565 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003135259 2661 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806276 33291.3 427.452 7.48101 2 0.00157166 210.088 1 temp/bld_plt1_02_600_1.mzML2661 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2786 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806256 34264.1 432.464 6.7547 2 0.00141907 210.087 1 temp/skin_04_720_UB.mzML2786 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000221217 599 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806246 37628.6 94.687 2.41132 4 0.000701904 291.086 1 temp/skin_05_240_FH.mzML599 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00000567955 2853 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806234 25738.8 452.454 2.82121 6 0.000793457 281.248 1 temp/bld_plt2_11_60_1.mzML2853 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2773 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80623 30984.4 431.83 5.81049 2 0.0012207 210.087 1 temp/skin_04_0_FH.mzML2773 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 2205 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806205 161386.0 354.161 3.68928 8 0.0010376 281.248 1 temp/bld_plt2_07_240_1.mzML2205 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006681219 298 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806139 32659.1 45.1744 0.348535 4 6.10352e-05 175.119 1 temp/skin_05_240_OF.mzML298 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010149160 2141 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806133 48798.7 329.76 1.21975 6 0.000732422 600.469 1 temp/skin_05_90_OF.mzML2141 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003136870 2244 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806125 162898.0 345.203 0.754151 10 0.000213623 283.263 1 temp/skin_05_600_OF.mzML2244 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2791 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80612 33023.0 434.295 6.39154 2 0.00134277 210.087 1 temp/skin_03_240_FH.mzML2791 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2844 ccms_peak/raw_data/diphen_calcurve_blk_4.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806099 31652.8 428.133 6.60944 2 0.00138855 210.087 1 temp/diphen_calcurve_blk_4.mzML2844 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005736064 2152 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806079 37939.8 328.441 1.73613 9 0.000488281 281.247 1 temp/skin_11_720_FH.mzML2152 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013655151 322 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.806066 46852.4 49.9918 3.05056 5 0.000717163 235.093 1 temp/bld_plt1_07_240_1.mzML322 1 CCMSLIB00003136870 2688 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806065 65786.0 414.704 1.5083 9 0.000427246 283.263 1 temp/skin_05_360_OF.mzML2688 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 2215 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806041 149722.0 344.156 0.107736 10 3.05176e-05 283.263 1 temp/skin_03_0_OF.mzML2215 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005731255 2299 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806028 133709.0 354.54 2.17016 9 0.000610352 281.248 1 temp/skin_04_720_UB.mzML2299 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003136870 2213 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806016 119630.0 343.36 1.29283 10 0.000366211 283.263 1 temp/skin_08_30_OF.mzML2213 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2902 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80601 44922.6 453.584 6.46417 2 0.00135803 210.087 1 temp/derm_000092418.mzML2902 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003139779 112 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.806007 528513.0 16.3766 0.693284 5 0.000137329 198.085 1 temp/skin_09_600_OF.mzML112 1 Spectral Match to L-Citrulline from NIST14 ESI IT/ion trap Isolated Data from Rob Knight Data deposited by amelnik M+Na 198.085 0.0 1.0 372758 3.0 Positive GNPS-NIST14-MATCHES 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139779 CCMSLIB00010148019 1911 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805999 60206.3 294.445 0.406509 6 0.00012207 300.29 1 temp/skin_05_240_UB.mzML1911 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003135259 3038 ccms_peak/raw_data/derm_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805997 37917.6 452.438 6.39154 2 0.00134277 210.087 1 temp/derm_blk_02.mzML3038 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2643 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805982 104819.0 414.292 2.04698 9 0.000579834 283.264 1 temp/bld_plt1_trep_10_120_T2.mzML2643 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643816 1174 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.805978 148329.0 181.993 2.60507 6 0.000732422 281.154 1 temp/skin_10_30_FH.mzML1174 1 CCMSLIB00005776271 2176 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805974 164925.0 339.73 0.11171 6 3.05176e-05 273.185 1 temp/skin_10_360_UB.mzML2176 1 Massbank:AU281706 17-alpha-Estradiol|Alfatradiol|(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 57-91-0 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-SFFUCWETSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776271 CCMSLIB00005738623 2562 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80597 19753.3 405.603 0.874329 4 0.000244141 279.232 1 temp/bld_plt2_02_120_1.mzML2562 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1168 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.80596 127533.0 182.652 2.27943 5 0.000640869 281.153 1 temp/skin_08_0_FH.mzML1168 1 CCMSLIB00003135932 1644 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805952 66857.9 254.618 3.25008 6 0.000595093 183.102 1 temp/skin_07_240_OF.mzML1644 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006581898 1394 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80594 96470.4 214.373 0.236433 10 0.00012207 516.299 1 temp/derm_000092372.mzML1394 1 taurocholic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 516.299 515.292 1.0 [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)NCCS(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""" WBWWGRHZICKQGZ-HZAMXZRMSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 516.299 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006581898 CCMSLIB00006679595 404 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805913 58595.5 62.3516 0.674153 2 0.00012207 181.072 1 temp/bld_plt1_07_1440_1.mzML404 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00010114338 2593 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805895 34077.4 413.41 0.345152 7 9.15527e-05 265.253 1 temp/bld_plt1_trep_09_120_T3.mzML2593 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135932 1770 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80588 47824.1 272.051 3.91676 6 0.000717163 183.102 1 temp/skin_11_60_FH.mzML1770 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006367396 457 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805879 27439.8 72.2468 13.5242 3 0.00393677 291.086 1 temp/skin_09_1440_FH.mzML457 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003135259 2717 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805868 34646.5 429.35 6.7547 2 0.00141907 210.087 1 temp/skin_07_90_OF.mzML2717 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003139384 135 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805853 99928.3 20.1512 1.30946 7 0.000259399 198.097 1 temp/skin_08_0_FH.mzML135 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00010133244 115 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805829 198197.0 16.9632 0.0 6 0.0 235.119 1 temp/skin_03_0_OF.mzML115 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005738623 2552 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805801 42435.0 406.995 0.98362 5 0.000274658 279.232 1 temp/bld_plt1_05_600_1.mzML2552 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005884957 364 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805787 92620.4 56.0284 74.6746 5 0.0136719 183.1 1 temp/skin_02_90_OF.mzML364 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 3004 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805787 39093.8 468.543 6.82733 2 0.00143433 210.087 1 temp/derm_000092422.mzML3004 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435596 1517 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805758 90534.9 233.079 0.350585 3 0.000183105 522.286 1 temp/derm_000092448.mzML1517 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+Na 522.286 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 522.286 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:CCMSLIB00005435596 CCMSLIB00003135259 2972 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805757 32936.9 467.111 6.68207 2 0.00140381 210.087 1 temp/derm_000092417.mzML2972 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1274 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805743 53939.2 196.703 1.56181 3 0.000457764 293.098 1 temp/bld_plt2_09_0_1.mzML1274 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000207571 1530 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805737 30666.4 237.617 0.952989 2 0.000183105 192.138 1 temp/bld_plt2_04_90_1.mzML1530 1 Massbank:EA021301 DEET|N,N-Diethyl-m-toluamide|N,N-diethyl-3-methyl-benzamide ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 c1(C(N(CC)CC)=O)cc(C)ccc1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000207571 CCMSLIB00003135259 2803 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80573 39768.1 435.211 7.33575 2 0.00154114 210.088 1 temp/skin_09_0_UB.mzML2803 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010118559 1257 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805717 163095.0 194.653 2.94292 6 0.00050354 171.102 1 temp/skin_10_30_FH.mzML1257 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00004680092 1234 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805693 79724.6 191.645 3.38927 3 0.00146484 432.202 1 temp/bld_plt2_04_720_1.mzML1234 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013654623 1034 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.805692 41305.5 159.703 3.67404 6 0.00109863 299.027 1 temp/bld_plt1_10_600_1.mzML1034 1 CCMSLIB00003135259 2754 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805682 37358.3 429.522 7.40838 2 0.0015564 210.088 1 temp/skin_10_120_FH.mzML2754 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2032 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805681 31124.9 319.002 0.437164 4 0.00012207 279.232 1 temp/derm_000092432.mzML2032 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1960 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805664 34206.0 303.188 3.33341 6 0.000610352 183.102 1 temp/skin_05_30_UB.mzML1960 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003138424 1996 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805662 33657.9 314.266 30.5887 3 0.00930786 304.3 1 temp/bld_plt2_04_1440_1.mzML1996 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003136765 2153 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805661 51438.7 342.742 1.61604 8 0.000457764 283.263 1 temp/bld_plt1_03_360_1.mzML2153 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00004694538 454 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80566 28139.5 69.2893 64.7262 3 0.0132751 205.084 1 temp/skin_05_120_UB.mzML454 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003135932 729 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805656 293734.0 110.708 3.25008 6 0.000595093 183.102 1 temp/skin_03_480_OF.mzML729 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2953 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80561 33548.7 472.405 0.655747 4 0.000183105 279.232 1 temp/bld_plt2_09_480_1.mzML2953 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642738 2244 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.805583 397073.0 345.498 2.93853 4 0.000976562 332.331 1 temp/skin_02_720_FH.mzML2244 1 CCMSLIB00003135932 1125 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805576 193282.0 175.921 3.16674 5 0.000579834 183.102 1 temp/skin_01_720_UB.mzML1125 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645299 1145 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.805575 83999.6 177.887 1.13853 5 0.000854492 375.262 2 temp/skin_10_720_OF.mzML1145 1 CCMSLIB00000221217 529 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805534 38694.4 80.9662 0.41936 4 0.00012207 291.087 1 temp/skin_09_90_OF_20200811221253.mzML529 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003136870 2665 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805518 92447.6 412.563 0.646415 10 0.000183105 283.263 1 temp/skin_04_720_UB.mzML2665 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005758428 448 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80549 32711.8 70.493 1.78228 4 0.000518799 291.086 1 temp/skin_08_60_FH.mzML448 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00013651275 1547 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.805488 53300.1 240.088 2.52738 6 0.000457764 181.122 1 temp/skin_10_1440_FH.mzML1547 1 CCMSLIB00005731255 2512 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805482 86636.2 393.226 3.36375 9 0.000946045 281.248 1 temp/bld_plt1_trep_10_120_T2.mzML2512 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135259 2846 ccms_peak/raw_data/skin_blank_21.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805407 26543.0 426.343 7.11785 2 0.00149536 210.087 1 temp/skin_blank_21.mzML2846 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003137094 1182 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805403 33087.6 181.919 0.417854 4 9.15527e-05 219.102 1 temp/bld_plt2_03_1440_1.mzML1182 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 1.0 15935543 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) 3.0 Positive GNPS-NIST14-MATCHES 219.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H16O4 DIVLBIVDYADZPL-UHFFFAOYSA-N DIVLBIVDYADZPL mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137094 CCMSLIB00000567923 2569 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80539 62054.7 398.988 1.95315 10 0.000549316 281.248 1 temp/skin_02_0_FH.mzML2569 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010149160 2134 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805361 59683.6 332.924 4.67571 6 0.00280762 600.471 1 temp/skin_04_60_OF.mzML2134 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010149160 2146 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805265 71097.0 331.916 1.01646 5 0.000610352 600.468 1 temp/skin_04_120_FH.mzML2146 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010138330 1623 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805241 53582.5 255.038 0.501085 2 0.000213623 426.322 1 temp/bld_plt1_09_1440_1.mzML1623 1 cholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 426.321 408.288 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010138330 CCMSLIB00003135932 1756 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805232 59337.3 270.149 4.50011 7 0.000823975 183.102 1 temp/skin_04_60_UB.mzML1756 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000221715 299 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80522 20347.8 45.6593 5.92507 3 0.0010376 175.119 1 temp/skin_02_240_OF.mzML299 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00003136870 2152 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805214 56057.4 342.893 1.18509 8 0.000335693 283.263 1 temp/bld_plt1_08_240_1.mzML2152 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010145118 1830 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80519 26000.7 288.389 1.24945 3 0.000366211 293.098 1 temp/bld_plt1_09_600_1.mzML1830 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005884957 294 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805156 85851.3 45.6914 72.6744 5 0.0133057 183.099 1 temp/skin_09_1440_FH.mzML294 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005738623 2373 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805148 50554.1 373.951 0.437164 7 0.00012207 279.232 1 temp/bld_plt1_09_360_1.mzML2373 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006355649 869 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805147 201221.0 135.998 107.89 2 0.0195312 181.05 1 temp/skin_01_60_OF.mzML869 1 allantoin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+Na]+ 181.03 158.044 1.0 O=C(N)NC1NC(=O)NC1=O InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11) 1.0 Positive BMDMS-NP 181.03 UPDATE-SINGLE-ANNOTATED-GOLD Gold C4H6N4O3 POJWUDADGALRAB-UHFFFAOYSA-N POJWUDADGALRAB Organoheterocyclic compounds Azoles Imidazoles Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006355649 CCMSLIB00010133612 1858 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805133 145951.0 285.623 43.2319 2 0.0198975 460.269 1 temp/skin_07_240_UB.mzML1858 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003136765 2695 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80509 69548.2 413.514 1.18509 9 0.000335693 283.263 1 temp/skin_01_600_OF.mzML2695 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005883695 1745 ccms_peak/raw_data/derm_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805072 76642.1 260.77 88.6021 5 0.015686 177.055 1 temp/derm_blk_01.mzML1745 1 ASCORBATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 177.039 0.0 1.0 50-81-7 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 1.0 Positive GNPS-LIBRARY 177.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883695 CCMSLIB00005774649 2181 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805064 120826.0 339.667 0.0 4 0.0 273.185 1 temp/skin_07_1440_OF.mzML2181 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00005736064 2135 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805059 48710.8 329.405 2.06165 9 0.000579834 281.248 1 temp/skin_07_720_OF.mzML2135 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003139700 2491 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805055 55610.4 384.787 4.0211 4 0.00125122 311.165 1 temp/skin_08_600_FH.mzML2491 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 1.0 70356091 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 3.0 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 CCMSLIB00000221371 107 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805014 1281390.0 15.7262 2.23627 4 0.000335693 150.113 1 temp/skin_07_360_UB.mzML107 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010149160 2089 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805008 60796.0 326.108 0.406584 6 0.000244141 600.468 1 temp/skin_02_90_FH.mzML2089 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010145118 1080 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805 60342.0 166.787 0.937087 3 0.000274658 293.098 1 temp/bld_plt2_trep_09_120_T2.mzML1080 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435564 1375 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.805 79427.8 213.285 2.50866 10 0.00115967 462.267 1 temp/derm_000092432.mzML1375 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00003135259 2881 ccms_peak/raw_data/diphen_calcurve_1000ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804996 30811.1 429.848 6.24628 2 0.00131226 210.087 1 temp/diphen_calcurve_1000ngmL_2.mzML2881 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1872 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804986 69578.3 286.042 4.2501 6 0.000778198 183.102 1 temp/skin_03_120_UB.mzML1872 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010108593 250 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804944 219767.0 39.5598 1.92933 2 0.000320435 166.086 1 temp/bld_plt1_01_0_1.mzML250 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00006679654 131 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804943 166396.0 19.1928 3.10612 4 0.00050354 162.113 1 temp/skin_02_720_UB.mzML131 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00010145118 1753 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804928 47686.9 273.875 0.624725 3 0.000183105 293.098 1 temp/bld_plt2_08_60_1.mzML1753 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136870 2589 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804909 391484.0 413.888 0.969623 10 0.000274658 283.263 1 temp/bld_plt2_09_480_1.mzML2589 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006121237 4046 ccms_peak/raw_data/diphen_calcurve_blk_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804903 55183.2 609.28 1.90608 2 0.000488281 256.17 1 temp/diphen_calcurve_blk_2.mzML4046 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121237 CCMSLIB00003135932 1873 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804898 41373.2 288.924 3.33341 6 0.000610352 183.102 1 temp/skin_02_360_FH.mzML1873 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2006 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804852 40681.0 320.893 0.874329 6 0.000244141 279.232 1 temp/bld_plt1_02_600_1.mzML2006 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006366412 479 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804838 29816.5 75.7523 12.2662 3 0.00357056 291.086 1 temp/skin_01_600_FH.mzML479 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005435780 295 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804825 72194.2 45.7544 2.22771 7 0.000701904 315.08 1 temp/bld_plt1_02_600_1.mzML295 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013655185 990 ccms_peak/raw_data/skin_blank_11.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.804815 32760.4 146.38 1.55912 7 0.000427246 274.03 1 temp/skin_blank_11.mzML990 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00000223091 511 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804793 40986.2 77.9 2.72584 4 0.000793457 291.086 1 temp/skin_03_0_UB.mzML511 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00010149160 2159 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804742 56419.1 330.851 0.609876 6 0.000366211 600.469 1 temp/skin_05_1440_FH.mzML2159 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006681219 303 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804737 35891.9 46.0278 0.348535 5 6.10352e-05 175.119 1 temp/skin_11_0_OF.mzML303 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00006674961 1328 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80473 203263.0 204.503 82.0456 2 0.0155945 190.087 1 temp/bld_plt2_trep_10_120_T3.mzML1328 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003135259 2856 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804724 35837.4 442.691 7.62627 2 0.00160217 210.088 1 temp/skin_09_720_UB.mzML2856 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00004680092 1233 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804685 193715.0 192.074 3.38927 4 0.00146484 432.202 1 temp/bld_plt1_trep_10_120_T1.mzML1233 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013655151 227 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.804682 45641.2 35.1959 2.40151 5 0.000564575 235.093 1 temp/bld_plt2_10_240_1.mzML227 1 CCMSLIB00006679960 2231 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804669 151947.0 344.052 0.215472 12 6.10352e-05 283.263 1 temp/skin_04_60_UB.mzML2231 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00000567955 2365 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804655 69584.7 363.247 2.60419 8 0.000732422 281.248 1 temp/skin_05_360_OF.mzML2365 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005731255 2588 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804654 38683.1 398.426 1.95315 9 0.000549316 281.248 1 temp/skin_03_720_UB.mzML2588 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013651275 1570 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.804641 56898.6 240.951 2.52738 6 0.000457764 181.122 1 temp/skin_05_240_UB.mzML1570 1 CCMSLIB00003135259 2831 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804628 55680.9 449.611 7.62627 2 0.00160217 210.088 1 temp/bld_plt2_04_1440_1.mzML2831 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1827 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804626 51064.4 288.263 0.624725 3 0.000183105 293.098 1 temp/bld_plt1_09_1440_1.mzML1827 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003139005 190 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80462 25460.6 28.8522 0.674153 5 0.00012207 181.072 1 temp/bld_plt2_09_90_1.mzML190 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00005884957 361 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804602 86343.7 55.9459 75.0913 5 0.0137482 183.1 1 temp/skin_01_60_OF.mzML361 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003136779 1670 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804592 75682.4 254.365 2.4527 9 0.000915527 373.274 1 temp/derm_000092455.mzML1670 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-2H2O 373.273 408.288 1.0 81254 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 3.0 Positive GNPS-NIST14-MATCHES 373.273 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:CCMSLIB00003136779 CCMSLIB00003135259 2790 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804585 36241.8 432.141 5.15681 2 0.00108337 210.087 1 temp/skin_04_360_UB.mzML2790 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010125664 2202 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804579 33255.4 344.479 0.805356 7 0.000213623 265.253 1 temp/skin_07_60_OF.mzML2202 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00005774649 2192 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80457 149600.0 340.057 0.223421 5 6.10352e-05 273.185 1 temp/skin_02_1440_OF.mzML2192 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00006681219 300 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804564 29793.3 45.1219 0.609937 4 0.000106812 175.119 1 temp/skin_09_360_FH.mzML300 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00004680092 1238 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804547 157578.0 191.768 3.6717 3 0.00158691 432.203 1 temp/bld_plt1_trep_09_120_T1.mzML1238 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003135259 2810 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804533 36177.6 440.297 7.19048 2 0.00151062 210.088 1 temp/skin_01_30_UB.mzML2810 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 2226 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804509 171007.0 353.023 2.38718 6 0.000671387 281.248 1 temp/bld_plt2_07_480_1.mzML2226 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005774649 2181 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804489 140782.0 339.667 0.558551 4 0.000152588 273.185 1 temp/skin_04_30_UB.mzML2181 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003135259 2745 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804483 33948.1 428.664 6.82733 2 0.00143433 210.087 1 temp/skin_10_60_FH.mzML2745 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654623 1021 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.804481 43587.7 159.7 3.0617 6 0.000915527 299.027 1 temp/bld_plt1_01_0_1.mzML1021 1 CCMSLIB00005774649 2182 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804476 149358.0 339.086 0.0 5 0.0 273.185 1 temp/skin_07_480_OF.mzML2182 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00010129864 2033 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804474 62777.4 317.185 1.99838 4 0.000823975 412.322 1 temp/skin_01_720_OF.mzML2033 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00010149160 2148 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804446 80884.9 330.473 0.50823 6 0.000305176 600.468 1 temp/skin_05_720_UB.mzML2148 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010149160 2177 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804437 69519.7 331.77 0.304938 5 0.000183105 600.468 1 temp/skin_11_480_FH.mzML2177 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013651275 1557 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.804437 52178.8 240.753 1.68492 6 0.000305176 181.122 1 temp/skin_04_240_OF.mzML1557 1 CCMSLIB00010145118 1293 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804432 49675.6 197.734 1.24945 3 0.000366211 293.098 1 temp/bld_plt2_trep_10_120_T2.mzML1293 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010145118 1552 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804426 54591.1 242.075 0.312362 3 9.15527e-05 293.098 1 temp/bld_plt2_05_0_1.mzML1552 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136870 2616 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804425 153906.0 413.744 0.754151 10 0.000213623 283.263 1 temp/bld_plt1_07_30_1.mzML2616 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005774649 2163 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804418 45977.5 339.462 0.781972 2 0.000213623 273.185 1 temp/skin_07_0_FH.mzML2163 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00010150325 2379 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804418 122513.0 372.831 0.280574 8 9.15527e-05 326.305 1 temp/skin_09_1440_UB.mzML2379 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00005738623 2640 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804415 31892.3 421.315 0.765038 5 0.000213623 279.232 1 temp/bld_plt2_trep_07_120_T2.mzML2640 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010152594 2276 ccms_peak/raw_data/skin_blank_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804409 42021.6 338.55 0.0 2 0.0 279.159 1 temp/skin_blank_04.mzML2276 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135932 1655 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804408 69353.3 254.174 4.66678 6 0.000854492 183.102 1 temp/skin_09_0_OF.mzML1655 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654560 1453 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.804407 59521.4 224.336 1.14948 2 0.000396729 345.137 1 temp/bld_plt2_03_240_1.mzML1453 1 CCMSLIB00000567955 2146 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804394 32913.1 333.49 1.73613 7 0.000488281 281.247 1 temp/skin_07_90_UB.mzML2146 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136870 2598 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804378 732865.0 412.48 0.646415 10 0.000183105 283.263 1 temp/bld_plt2_03_120_1.mzML2598 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005464206 423 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804355 66962.9 64.9534 0.337077 3 6.10352e-05 181.072 1 temp/bld_plt1_02_90_1.mzML423 1 THEOPHYLLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 181.072 180.065 1.0 58-55-9 CN1C2=C(NC=N2)C(=O)N(C)C1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 1.0 Positive GNPS-MSMLS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464206 CCMSLIB00005884957 350 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804352 94866.0 54.5766 73.7578 5 0.013504 183.1 1 temp/skin_10_0_UB.mzML350 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135932 1844 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804316 47159.4 285.885 4.16677 6 0.000762939 183.102 1 temp/skin_10_30_UB.mzML1844 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884957 349 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804252 90769.9 53.9699 73.3411 5 0.0134277 183.099 1 temp/skin_10_90_UB.mzML349 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010111615 195 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804215 74083.0 28.6837 1.62848 6 0.000335693 206.139 1 temp/skin_05_480_UB.mzML195 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00003135259 2616 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804205 33618.0 417.591 7.19048 2 0.00151062 210.088 1 temp/bld_plt1_10_360_1.mzML2616 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654623 1029 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.804203 38139.6 159.815 3.0617 6 0.000915527 299.027 1 temp/bld_plt1_08_30_1.mzML1029 1 CCMSLIB00013651122 1965 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.804176 46125.4 301.623 1.66698 8 0.000518799 311.222 1 temp/skin_05_1440_UB.mzML1965 1 CCMSLIB00000223091 486 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804119 39405.7 74.3248 2.0968 4 0.000610352 291.086 1 temp/skin_01_600_OF.mzML486 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003136765 2215 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804062 109377.0 342.788 0.107736 10 3.05176e-05 283.263 1 temp/skin_10_600_UB.mzML2215 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005731255 2575 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804044 28521.8 395.888 1.51911 8 0.000427246 281.247 1 temp/skin_04_600_UB.mzML2575 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010145118 1715 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804036 46400.4 258.618 0.104121 3 3.05176e-05 293.098 1 temp/bld_plt1_blk_03.mzML1715 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005731255 2347 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80402 64587.8 371.383 3.36375 8 0.000946045 281.248 1 temp/bld_plt2_07_0_1.mzML2347 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00006674961 1321 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804016 204597.0 204.262 81.9653 2 0.0155792 190.087 1 temp/bld_plt2_04_0_1.mzML1321 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00013651275 1568 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.804011 36498.8 240.78 1.85341 6 0.000335693 181.122 1 temp/skin_09_480_FH.mzML1568 1 CCMSLIB00005746713 1103 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.804008 121769.0 171.016 0.588202 4 0.000213623 363.18 1 temp/skin_04_720_OF.mzML1103 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00000205815 311 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803997 142989.0 47.3515 1.92933 2 0.000320435 166.086 1 temp/bld_plt1_05_1440_1.mzML311 1 Massbank:CE000280 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205815 CCMSLIB00013654763 1365 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.803995 138997.0 213.814 1.12129 3 0.000305176 272.165 1 temp/bld_plt1_11_120_1.mzML1365 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003135259 2671 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803988 25856.8 423.733 7.77153 2 0.00163269 210.088 1 temp/bld_plt2_05_0_1.mzML2671 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133612 1859 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803966 141645.0 285.508 42.3699 2 0.0195007 460.269 1 temp/skin_03_1440_OF.mzML1859 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006581639 2189 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803964 51142.5 343.874 0.107736 10 3.05176e-05 283.263 1 temp/skin_07_0_FH.mzML2189 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00003135932 981 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803953 115107.0 149.713 3.16674 5 0.000579834 183.102 1 temp/skin_03_240_OF.mzML981 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00004694538 444 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803929 38305.1 67.7794 64.0566 4 0.0131378 205.084 1 temp/skin_11_90_FH.mzML444 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00005736064 2604 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803919 39872.3 400.297 1.84464 9 0.000518799 281.248 1 temp/skin_03_120_UB.mzML2604 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005738623 2614 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803895 56681.5 418.111 0.437164 7 0.00012207 279.232 1 temp/bld_plt1_03_360_1.mzML2614 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2885 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803871 58898.7 453.443 6.60944 2 0.00138855 210.087 1 temp/derm_000092456.mzML2885 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2776 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803863 31482.1 434.107 7.55364 2 0.00158691 210.088 1 temp/skin_02_120_FH.mzML2776 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1770 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80386 60600.1 269.57 4.0001 6 0.000732422 183.102 1 temp/skin_11_1440_OF.mzML1770 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010135391 206 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803846 104259.0 30.5644 0.814242 6 0.000167847 206.139 1 temp/skin_09_720_UB.mzML206 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00006121255 1484 ccms_peak/raw_data/diphen_calcurve_250ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803844 54751.3 219.031 1.78695 2 0.000457764 256.17 1 temp/diphen_calcurve_250ngmL_3.mzML1484 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121255 CCMSLIB00013654623 1031 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.80381 42851.6 159.322 3.98021 6 0.00119019 299.027 1 temp/bld_plt2_07_90_1.mzML1031 1 CCMSLIB00005731255 2239 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803802 56015.1 352.179 1.84464 6 0.000518799 281.248 1 temp/derm_000092372.mzML2239 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013647776 1883 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.803776 231367.0 294.779 3.67788 7 0.000946045 257.227 1 temp/bld_plt2_08_60_1.mzML1883 1 CCMSLIB00003135259 2879 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803757 46992.6 445.28 6.5368 2 0.00137329 210.087 1 temp/derm_000092455.mzML2879 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000221719 95 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803756 323263.0 14.0996 0.293293 3 4.57764e-05 156.077 1 temp/bld_plt1_07_1440_1.mzML95 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00005883630 147 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803728 49678.9 21.9443 1.26377 5 0.000213623 169.036 1 temp/bld_plt2_07_240_1.mzML147 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005738623 2062 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803724 49958.0 325.766 1.74866 6 0.000488281 279.232 1 temp/skin_08_90_FH.mzML2062 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 1667 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803716 49599.7 261.459 0.728845 2 0.000213623 293.098 1 temp/bld_plt2_01_240_1.mzML1667 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010152594 2186 ccms_peak/raw_data/diphen_1ugmL_test_LC_retention_correct.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803692 41421.9 338.252 0.765238 2 0.000213623 279.159 1 temp/diphen_1ugmL_test_LC_retention_correct.mzML2186 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006117027 1335 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803683 67073.9 206.1 0.16804 9 6.10352e-05 363.217 1 temp/bld_plt2_09_240_1.mzML1335 1 Cortisol - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 363.217 0.0 1.0 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 363.217 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117027 CCMSLIB00006366743 447 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803683 21135.7 68.9414 11.4274 2 0.00332642 291.087 1 temp/skin_03_60_UB.mzML447 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00000567955 2245 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803665 69909.3 353.04 1.84464 6 0.000518799 281.248 1 temp/derm_000092415.mzML2245 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006681690 299 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803642 40621.9 45.0861 0.173294 4 3.05176e-05 176.103 1 temp/skin_09_1440_OF.mzML299 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00003139005 200 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803639 38048.9 29.9803 0.421346 4 7.62939e-05 181.072 1 temp/skin_08_480_FH.mzML200 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00010129864 2025 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80363 57333.1 313.955 0.0740141 4 3.05176e-05 412.321 1 temp/derm_000092448.mzML2025 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00006367396 503 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803598 37314.2 79.7816 13.8387 3 0.00402832 291.086 1 temp/skin_01_360_OF.mzML503 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013655151 313 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.803589 40720.5 48.4541 2.20679 5 0.000518799 235.093 1 temp/bld_plt1_09_120_1.mzML313 1 CCMSLIB00006113238 528 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803584 44099.9 81.0351 4.4065 2 0.000793457 180.066 1 temp/bld_plt2_11_360_1.mzML528 1 Hippuric acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 180.065 0.0 1.0 c1ccc(cc1)C(=O)NCC(=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 180.065 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006113238 CCMSLIB00003135259 3008 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803558 47770.1 464.069 6.46417 2 0.00135803 210.087 1 temp/derm_000092375.mzML3008 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133612 1870 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80355 84695.6 284.954 42.4362 2 0.0195312 460.269 1 temp/skin_03_90_FH.mzML1870 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003138966 1588 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803536 177007.0 242.561 2.05113 5 0.000350952 171.102 1 temp/skin_03_600_FH.mzML1588 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00010133244 112 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803505 409081.0 16.6604 0.194694 7 4.57764e-05 235.119 1 temp/skin_03_30_UB.mzML112 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013651275 1536 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.803501 39548.5 240.662 1.93766 6 0.000350952 181.122 1 temp/skin_01_0_UB.mzML1536 1 CCMSLIB00003136493 188 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803477 39414.2 27.7223 0.148044 5 3.05176e-05 206.139 1 temp/skin_02_90_OF.mzML188 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.803428 575039.0 22.5376 3.54483 4 0.00100708 284.099 1 temp/skin_04_480_FH.mzML152 1 CCMSLIB00005774649 2183 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803428 140643.0 340.422 0.893682 4 0.000244141 273.185 1 temp/skin_02_90_UB.mzML2183 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003135259 2755 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803403 39010.0 431.415 5.73786 2 0.00120544 210.087 1 temp/skin_08_90_OF.mzML2755 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2778 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803393 39479.4 431.944 6.24628 2 0.00131226 210.087 1 temp/skin_02_1440_OF.mzML2778 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006675278 149 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803389 131093.0 21.7617 1.29565 2 0.000335693 259.092 1 temp/skin_07_720_FH.mzML149 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005726321 1363 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803385 200550.0 210.869 2.46596 3 0.000411987 167.07 1 temp/skin_07_240_FH.mzML1363 1 Massbank:UF423301 Ethylparaben|4-Hydroxybenzoate-ethyl ESI Hybrid FT Isolated Massbank Massbank M+H 167.07 0.0 1.0 121-58-4 CCOC(=O)C1=CC=C(O)C=C1 1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 Positive MASSBANK 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726321 CCMSLIB00000567955 1898 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803381 93569.3 291.639 2.60419 9 0.000732422 281.248 1 temp/skin_09_120_UB.mzML1898 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010148019 1931 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803368 121612.0 295.983 0.203254 7 6.10352e-05 300.29 1 temp/skin_02_1440_UB.mzML1931 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005877199 1249 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803366 74223.5 191.197 2.77285 2 0.00115967 418.223 1 temp/bld_plt1_trep_10_120_T3.mzML1249 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00013653279 908 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.803335 22520.2 140.908 5.85367 6 210.135 211.144 1 temp/bld_plt2_07_240_1.mzML908 1 related spectra of 'nortriptyline (Delta Mass:14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+2H 211.143 0.0 2.0 3.0 Positive PRIVATE-USER 211.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653279 CCMSLIB00006681219 302 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803335 37030.7 45.6994 0.871338 5 0.000152588 175.119 1 temp/skin_11_600_OF.mzML302 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00006674961 1323 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803302 216763.0 204.687 81.2428 2 0.0154419 190.086 1 temp/bld_plt2_trep_09_120_T1.mzML1323 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005738623 2488 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803302 48428.3 398.334 1.31149 5 0.000366211 279.232 1 temp/bld_plt2_10_30_1.mzML2488 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 1947 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803294 69962.4 311.591 0.98362 5 0.000274658 279.232 1 temp/bld_plt2_07_240_1.mzML1947 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010133612 1853 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803291 146013.0 283.64 42.5025 2 0.0195618 460.269 1 temp/skin_03_480_UB.mzML1853 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006679780 190 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803285 22673.9 28.9751 0.252808 4 4.57764e-05 181.072 1 temp/bld_plt2_08_60_1.mzML190 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00003135932 1759 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803282 60570.5 268.542 4.2501 6 0.000778198 183.102 1 temp/skin_03_360_FH.mzML1759 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642738 2249 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.803282 223046.0 347.73 2.75487 4 0.000915527 332.331 1 temp/skin_02_720_OF.mzML2249 1 CCMSLIB00003135932 1128 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80328 171053.0 175.622 3.83343 5 0.000701904 183.102 1 temp/skin_05_480_OF.mzML1128 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010149160 2084 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803278 72046.4 322.586 0.711522 5 0.000427246 600.469 1 temp/skin_02_60_FH.mzML2084 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135932 1755 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803276 45359.9 269.716 4.66678 6 0.000854492 183.102 1 temp/skin_05_90_OF.mzML1755 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679139 124 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803266 28744.0 18.6474 0.346588 4 6.10352e-05 176.103 1 temp/derm_000092384.mzML124 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00005884957 295 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803241 93020.4 45.6732 73.3411 5 0.0134277 183.099 1 temp/skin_08_1440_UB.mzML295 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013642870 1563 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.803228 62553.3 237.663 2.7801 6 0.00050354 181.122 1 temp/skin_03_720_OF.mzML1563 1 CCMSLIB00000567955 2048 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803216 39364.7 327.126 3.14673 8 0.00088501 281.248 1 temp/bld_plt1_09_60_1.mzML2048 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006674961 1307 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803209 163352.0 203.824 81.7244 2 0.0155334 190.087 1 temp/bld_plt2_07_0_1.mzML1307 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005768424 1775 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803188 49480.7 275.44 1.27981 3 0.000366211 286.144 1 temp/skin_07_0_OF.mzML1775 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768424 CCMSLIB00003136956 2698 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803185 85454.9 431.81 2.29428 3 0.00134277 585.27 1 temp/bld_plt2_08_09_1.mzML2698 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003135259 2720 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803182 25491.3 431.13 7.9168 2 0.00166321 210.088 1 temp/bld_plt2_02_120_1.mzML2720 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2607 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803178 144529.0 413.601 1.72377 10 0.000488281 283.263 1 temp/bld_plt1_10_600_1.mzML2607 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013651275 1569 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.803171 41560.0 240.615 2.52738 6 0.000457764 181.122 1 temp/skin_08_360_FH.mzML1569 1 CCMSLIB00005435780 396 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803169 33166.7 61.5865 2.42142 4 0.000762939 315.08 1 temp/bld_plt1_02_480_1.mzML396 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003139005 217 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803137 36032.5 32.4643 0.252808 5 4.57764e-05 181.072 1 temp/skin_02_720_FH.mzML217 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00006367396 603 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803134 30267.2 94.2042 13.0 3 0.00378418 291.086 1 temp/skin_08_120_FH.mzML603 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003136961 2088 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803108 60704.0 325.291 2.67324 3 0.00119019 445.223 1 temp/derm_000092427.mzML2088 1 Spectral Match to Dioctyl sulfosuccinate from NIST14 ESI QqQ Isolated Data from Lihini Aluwihare Data deposited by daniel M+Na 445.222 0.0 1.0 10041197 3.0 Positive GNPS-NIST14-MATCHES 445.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136961 CCMSLIB00010114338 2669 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803094 37822.1 414.533 0.460203 7 0.00012207 265.253 1 temp/skin_02_240_OF.mzML2669 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135259 2778 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803083 51626.6 435.887 7.33575 2 0.00154114 210.088 1 temp/bld_plt2_04_120_1.mzML2778 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1287 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.803078 230958.0 200.003 12.445 6 0.00372314 299.164 1 temp/skin_10_30_UB.mzML1287 1 CCMSLIB00010149160 2100 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803071 83635.9 323.244 0.711522 7 0.000427246 600.469 1 temp/skin_07_360_OF.mzML2100 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00004680092 1238 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80306 253685.0 191.63 3.60109 4 0.0015564 432.203 1 temp/bld_plt1_07_240_1.mzML1238 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00005435780 109 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803054 418908.0 16.7216 3.97113 11 0.00125122 315.08 1 temp/bld_plt1_03_480_1.mzML109 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003136870 2273 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803045 154461.0 343.801 1.29283 10 0.000366211 283.263 1 temp/skin_11_30_FH.mzML2273 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.803017 643484.0 22.1784 3.22258 4 0.000915527 284.099 1 temp/skin_03_90_UB.mzML152 1 CCMSLIB00013654623 1032 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.803011 37581.2 160.104 3.16375 6 0.000946045 299.027 1 temp/bld_plt1_05_60_1.mzML1032 1 CCMSLIB00000567955 1885 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.803004 71089.6 291.777 1.62762 7 0.000457764 281.247 1 temp/skin_10_60_OF.mzML1885 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000221217 351 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80297 26488.0 54.0426 2.621 3 0.000762939 291.086 1 temp/skin_10_240_FH.mzML351 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135932 1765 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802959 73681.1 269.743 4.33344 6 0.000793457 183.102 1 temp/skin_03_90_OF.mzML1765 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2867 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802956 39403.3 453.037 5.88312 2 0.00123596 210.087 1 temp/derm_000092373.mzML2867 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1125 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802948 204297.0 176.04 2.50006 5 0.000457764 183.101 1 temp/skin_08_0_FH.mzML1125 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 3114 ccms_peak/raw_data/skin_01_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80294 28535.1 463.156 7.40838 2 0.0015564 210.088 1 temp/skin_01_0_FH.mzML3114 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2621 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802927 28168.9 419.343 6.97259 2 0.00146484 210.087 1 temp/derm_000092379.mzML2621 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005436240 117 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802916 51339.9 17.3944 1.25379 2 0.000457764 365.105 1 temp/skin_10_720_OF.mzML117 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010152594 2148 ccms_peak/raw_data/diphen_1ugmL_test_LC_retention.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802894 46273.3 338.449 2.73299 2 0.000762939 279.158 1 temp/diphen_1ugmL_test_LC_retention.mzML2148 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135796 999 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802875 34610.4 154.754 0.337793 3 9.15527e-05 271.032 1 temp/bld_plt1_10_60_1.mzML999 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005884957 359 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802825 121549.0 55.8876 73.5912 5 0.0134735 183.099 1 temp/skin_02_360_OF.mzML359 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00004680092 1237 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802815 176220.0 191.439 3.45987 4 0.00149536 432.202 1 temp/bld_plt1_trep_07_120_T2.mzML1237 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013654623 1047 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.802803 46899.6 159.82 4.18432 6 0.00125122 299.027 1 temp/bld_plt2_11_60_1.mzML1047 1 CCMSLIB00010145118 93 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80276 73008.4 13.7049 0.728845 4 0.000213623 293.098 1 temp/bld_plt2_10_90_1.mzML93 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1872 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802758 56413.6 286.319 3.75009 6 0.000686646 183.102 1 temp/skin_04_360_OF.mzML1872 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1653 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80274 87908.4 252.947 3.25008 6 0.000595093 183.102 1 temp/skin_09_720_OF.mzML1653 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 3138 ccms_peak/raw_data/diphen_calcurve_25ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802714 26453.9 468.856 6.60944 2 0.00138855 210.087 1 temp/diphen_calcurve_25ngmL_1.mzML3138 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138966 1565 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80267 133124.0 242.226 2.49703 5 0.000427246 171.102 1 temp/skin_02_60_UB.mzML1565 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003138966 1170 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802655 83940.3 179.488 1.87277 5 0.000320435 171.102 1 temp/derm_000092384.mzML1170 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003138424 2006 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802652 35028.2 313.732 29.8867 3 0.00909424 304.3 1 temp/bld_plt2_07_720_1.mzML2006 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013654623 1025 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.802652 38673.1 158.705 3.26581 6 0.000976562 299.027 1 temp/bld_plt1_09_120_1.mzML1025 1 CCMSLIB00003138424 2165 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802645 29523.5 328.797 29.6861 3 0.0090332 304.3 1 temp/skin_11_360_OF.mzML2165 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005746713 1116 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802632 130830.0 171.494 0.336115 4 0.00012207 363.18 1 temp/skin_03_120_UB.mzML1116 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003135259 2715 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802613 27833.7 426.757 7.19048 2 0.00151062 210.088 1 temp/skin_01_0_OF.mzML2715 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 3102 ccms_peak/raw_data/skin_blank_14.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802598 28762.5 461.765 7.26312 2 0.00152588 210.088 1 temp/skin_blank_14.mzML3102 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2670 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802595 29527.8 426.184 6.89996 2 0.00144958 210.087 1 temp/bld_plt1_11_1440_1.mzML2670 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642323 1494 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.802585 38617.3 229.663 34.4557 6 0.009552 277.216 1 temp/skin_04_120_OF.mzML1494 1 CCMSLIB00005738623 2533 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802583 26771.8 405.758 0.546456 5 0.000152588 279.232 1 temp/bld_plt1_09_60_1.mzML2533 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651275 1553 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.802565 58386.5 240.272 2.69587 7 0.000488281 181.122 1 temp/skin_10_90_FH.mzML1553 1 CCMSLIB00005746713 1091 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802542 67330.5 171.687 0.168058 4 6.10352e-05 363.18 1 temp/skin_07_120_OF.mzML1091 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003135259 2789 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80254 35826.5 433.12 6.60944 2 0.00138855 210.087 1 temp/skin_05_360_FH.mzML2789 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1225 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802505 61984.8 182.392 0.624725 3 0.000183105 293.098 1 temp/bld_plt2_blk_01.mzML1225 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010114338 2249 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802486 82211.5 343.866 0.460203 8 0.00012207 265.253 1 temp/skin_11_1440_FH.mzML2249 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00000205903 146 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802457 32805.9 21.8641 1.51935 4 0.000366211 241.031 1 temp/bld_plt1_10_120_1.mzML146 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00003135259 2661 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802457 41304.5 421.429 7.04522 2 0.0014801 210.087 1 temp/derm_000092384.mzML2661 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2603 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802456 102880.0 413.747 1.18509 10 0.000335693 283.263 1 temp/bld_plt1_04_60_1.mzML2603 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010133244 146 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802445 35471.7 21.7548 1.03837 4 0.000244141 235.119 1 temp/skin_08_0_FH.mzML146 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005435514 1491 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80242 90648.7 232.836 0.612658 11 0.000274658 448.306 1 temp/bld_plt1_05_240_1.mzML1491 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00005435779 1296 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802402 57375.5 200.457 4.47721 4 0.00131226 293.098 1 temp/bld_plt2_trep_09_120_T1.mzML1296 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00010114338 2686 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802389 50799.4 415.225 1.49566 8 0.000396729 265.253 1 temp/skin_05_0_UB.mzML2686 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005738623 1776 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802386 35209.8 277.184 0.327873 4 9.15527e-05 279.232 1 temp/skin_10_90_UB.mzML1776 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654623 1023 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.802382 38484.0 159.333 3.67404 7 0.00109863 299.027 1 temp/bld_plt2_07_240_1.mzML1023 1 CCMSLIB00000567955 2258 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80236 164092.0 354.004 2.60419 7 0.000732422 281.248 1 temp/bld_plt2_trep_10_120_T3.mzML2258 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010145118 1504 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802351 38592.3 231.192 0.728845 3 0.000213623 293.098 1 temp/bld_plt2_09_720_1.mzML1504 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005884957 181 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802351 71143.0 26.9729 85.8425 5 0.0157166 183.102 1 temp/skin_01_720_OF.mzML181 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135796 1013 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802336 29539.7 156.975 0.337793 3 9.15527e-05 271.032 1 temp/bld_plt1_04_600_1.mzML1013 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005435780 221 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802332 50857.1 34.3095 3.29313 5 0.0010376 315.08 1 temp/bld_plt2_07_90_1.mzML221 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135932 907 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802293 90083.7 143.689 2.91674 6 0.000534058 183.102 1 temp/skin_02_120_UB.mzML907 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00004680092 1242 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802282 191413.0 191.706 2.96561 4 0.00128174 432.202 1 temp/bld_plt1_09_360_1.mzML1242 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00005765733 956 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802276 45287.9 145.949 2.66161 3 0.000564575 212.119 1 temp/bld_plt2_02_360_1.mzML956 1 Massbank:LU084502 1,3-Diphenylguanidine|1,2-diphenylguanidine ESI Hybrid FT Isolated Massbank Massbank M+H 212.118 0.0 1.0 102-06-7 N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) 3.0 Positive MASSBANK 212.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H13N3 OWRCNXZUPFZXOS-UHFFFAOYSA-N OWRCNXZUPFZXOS Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765733 CCMSLIB00003135932 1843 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802273 49716.6 285.585 3.25008 6 0.000595093 183.102 1 temp/skin_10_720_OF.mzML1843 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000221217 470 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802273 28474.3 74.9743 2.20164 3 0.000640869 291.086 1 temp/skin_01_60_UB.mzML470 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010149160 2103 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802238 58830.5 325.652 0.203292 6 0.00012207 600.468 1 temp/skin_10_1440_FH.mzML2103 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005746713 1124 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802232 105343.0 171.199 0.0840288 4 3.05176e-05 363.18 1 temp/skin_04_90_UB.mzML1124 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003136765 2213 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802196 70854.8 344.5 0.430943 9 0.00012207 283.263 1 temp/skin_01_480_FH.mzML2213 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00006363238 767 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802184 66959.1 119.72 11.8885 3 0.00231934 195.088 1 temp/skin_09_600_OF.mzML767 1 Caffeine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 195.09 194.08 1.0 O=C1C2=C(N=CN2C)N(C(=O)N1C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1.0 Positive BMDMS-NP 195.09 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:CCMSLIB00006363238 CCMSLIB00003135690 1622 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802148 47886.1 254.627 1.36009 4 0.000579834 426.322 1 temp/bld_plt2_10_90_1.mzML1622 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by daniel M+NH4 426.321 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135690 CCMSLIB00000567955 1908 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802136 31310.8 293.145 1.41061 7 0.000396729 281.247 1 temp/skin_03_1440_OF.mzML1908 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005774649 2192 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802129 113915.0 339.045 0.0 4 0.0 273.185 1 temp/skin_10_600_UB.mzML2192 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003135796 1002 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802126 29470.7 154.92 0.450391 3 0.00012207 271.032 1 temp/bld_plt1_11_90_1.mzML1002 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003137464 2444 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802101 40261.1 386.903 2.72047 8 0.000732422 269.227 1 temp/bld_plt2_01_1440_1.mzML2444 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00006120164 301 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802099 26158.0 46.5164 0.0 4 0.0 175.119 1 temp/skin_05_360_FH.mzML301 1 L-(+)-Arginine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120164 CCMSLIB00013642738 2238 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.802097 264193.0 347.138 2.57122 4 0.000854492 332.331 1 temp/skin_02_600_FH.mzML2238 1 CCMSLIB00003136870 2154 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802095 116764.0 343.579 2.26245 10 0.000640869 283.264 1 temp/bld_plt2_08_360_1.mzML2154 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1769 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802053 55555.3 273.091 3.66676 6 0.000671387 183.102 1 temp/skin_04_480_OF.mzML1769 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013653020 1468 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.802051 181405.0 229.117 1.0337 9 0.000305176 295.227 1 temp/skin_07_120_OF.mzML1468 1 CCMSLIB00013655151 621 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.802031 33661.6 95.4412 2.59622 6 0.000610352 235.093 1 temp/bld_plt1_05_240_1.mzML621 1 CCMSLIB00005884957 361 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802024 92931.5 56.1079 72.5077 5 0.0132751 183.099 1 temp/skin_03_0_OF.mzML361 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005884957 199 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.802007 84997.6 29.764 86.4259 5 182.11 183.102 2 temp/skin_02_120_FH.mzML199 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013642738 2215 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.801999 630371.0 349.733 3.12219 4 0.0010376 332.331 1 temp/derm_000092385.mzML2215 1 CCMSLIB00000567955 2311 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801982 39050.7 355.588 2.38718 6 0.000671387 281.248 1 temp/skin_11_60_FH.mzML2311 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2733 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801978 31120.5 432.167 7.26312 2 0.00152588 210.088 1 temp/skin_08_30_UB.mzML2733 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003137464 2437 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801929 36410.1 387.063 2.15371 8 0.000579834 269.227 1 temp/bld_plt1_trep_09_120_T1.mzML2437 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00004694538 439 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801927 32480.2 67.9844 64.5774 4 0.0132446 205.084 1 temp/skin_09_600_UB.mzML439 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00005731255 2347 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801923 32032.4 364.06 2.06165 6 0.000579834 281.248 1 temp/skin_05_60_FH.mzML2347 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010152594 2178 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801919 56191.9 337.614 0.327959 2 9.15527e-05 279.159 1 temp/derm_000092375.mzML2178 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005749721 1118 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8019 112466.0 170.937 0.336115 4 0.00012207 363.18 1 temp/skin_04_480_FH.mzML1118 1 Massbank:PR304010 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005749721 CCMSLIB00010149160 2171 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801899 60194.8 331.348 0.406584 5 0.000244141 600.468 1 temp/skin_03_60_UB.mzML2171 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135837 2112 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801888 108861.0 323.904 9.29521 6 0.00190735 205.195 1 temp/skin_03_720_UB.mzML2112 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1.0 515695 3.0 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00003136365 120 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801884 60756.8 18.119 3.02693 2 0.00115967 383.116 1 temp/bld_plt1_10_60_1.mzML120 1 Spectral Match to .beta.-D-Glucose from NIST14 ESI QQQ Isolated Data from Edlund, McLean, Dorrestein Data deposited by aedlund 2M+Na 383.117 180.063 1.0 492615 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 383.117 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 WQZGKKKJIJFFOK-VFUOTHLCSA-N WQZGKKKJIJFFOK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides|Flavonoids Disaccharides|Flavones|Monosaccharides|Polysaccharides Carbohydrates|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136365 CCMSLIB00004680092 1223 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801862 165168.0 191.608 2.68317 3 0.00115967 432.202 1 temp/bld_plt1_04_240_1.mzML1223 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003134732 2351 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801822 43802.3 364.51 1.82929 4 0.000549316 300.29 1 temp/skin_04_480_OF.mzML2351 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 1.0 544310 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) 3.0 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 CCMSLIB00000567955 1887 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80182 46951.1 292.738 2.38718 7 0.000671387 281.248 1 temp/skin_08_1440_FH.mzML1887 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136870 2202 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801795 94696.3 343.187 0.430943 9 0.00012207 283.263 1 temp/skin_09_1440_FH.mzML2202 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010133612 1856 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801791 62923.5 284.698 42.5688 2 0.0195923 460.269 1 temp/skin_04_90_FH.mzML1856 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005746713 1092 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801785 122030.0 170.923 0.588202 4 0.000213623 363.18 1 temp/skin_02_120_FH.mzML1092 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00005738623 2530 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801778 36509.1 403.97 1.09291 6 0.000305176 279.232 1 temp/bld_plt2_08_480_1.mzML2530 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006674961 1313 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801762 156173.0 204.499 81.8047 2 0.0155487 190.087 1 temp/bld_plt2_09_480_1.mzML1313 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010125870 2661 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801759 29509.8 418.73 1.25602 5 0.000335693 267.268 1 temp/derm_000092453.mzML2661 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00010135642 1646 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801754 119035.0 259.061 0.135537 8 6.10352e-05 450.321 1 temp/bld_plt2_07_480_1.mzML1646 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013654623 1028 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.801724 23752.6 159.484 3.0617 4 0.000915527 299.027 1 temp/bld_plt1_01_360_1.mzML1028 1 CCMSLIB00005738623 2056 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801704 64094.9 316.604 0.218582 7 6.10352e-05 279.232 1 temp/skin_04_240_FH.mzML2056 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2730 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801698 31757.8 427.057 6.17365 2 0.001297 210.087 1 temp/skin_09_30_UB.mzML2730 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2254 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801668 146670.0 344.747 1.07736 10 0.000305176 283.263 1 temp/skin_11_720_FH.mzML2254 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2847 ccms_peak/raw_data/derm_condition1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801653 31131.2 422.567 6.46417 2 0.00135803 210.087 1 temp/derm_condition1.mzML2847 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010149160 2143 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801633 67951.6 331.401 0.203292 6 0.00012207 600.468 1 temp/skin_04_480_OF.mzML2143 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135932 1728 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801633 56276.3 266.983 4.16677 6 0.000762939 183.102 1 temp/skin_10_240_UB.mzML1728 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00004680092 1210 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801606 201031.0 191.56 3.45987 4 0.00149536 432.202 1 temp/bld_plt1_02_480_1.mzML1210 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00010133612 1835 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801604 83764.8 284.082 43.0993 2 0.0198364 460.269 1 temp/skin_08_90_OF.mzML1835 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003138424 1994 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801594 35306.1 314.223 30.2878 3 0.00921631 304.3 1 temp/bld_plt2_11_60_1.mzML1994 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005883946 428 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801564 28774.1 65.517 64.0566 3 0.0131378 205.084 1 temp/skin_09_120_UB.mzML428 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003135259 2951 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801553 48218.7 466.598 6.39154 2 0.00134277 210.087 1 temp/derm_000092388.mzML2951 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013645927 1859 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.801549 162392.0 287.112 0.723589 8 0.000213623 295.227 1 temp/skin_02_240_OF.mzML1859 1 CCMSLIB00005733471 2449 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801527 21724.5 373.38 2.7127 5 0.000762939 281.248 1 temp/skin_11_60_OF.mzML2449 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00006679595 406 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801525 56772.1 63.1294 0.758423 2 0.000137329 181.072 1 temp/bld_plt1_11_0_1.mzML406 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00005738623 2332 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801519 47146.5 373.21 0.546456 7 0.000152588 279.232 1 temp/bld_plt1_11_600_1.mzML2332 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005774649 2210 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801506 146702.0 339.138 0.223421 4 6.10352e-05 273.185 1 temp/skin_03_30_UB.mzML2210 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00006679420 1548 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801497 143934.0 239.204 0.0 3 0.0 181.086 1 temp/skin_07_360_FH.mzML1548 1 PROPYLPARABEN ESI Orbitrap isolated MoNA MoNA:MoNA037480 M+H 181.086 0.0 1.0 CCCOC(=O)C1=CC=C(C=C1)O """InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3""" 3.0 positive MONA 181.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O3 QELSKZZBTMNZEB-UHFFFAOYSA-N QELSKZZBTMNZEB Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679420 CCMSLIB00013651275 1570 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.801481 72040.6 239.714 1.93766 6 0.000350952 181.122 1 temp/skin_03_600_FH.mzML1570 1 CCMSLIB00000567955 1892 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80148 51592.5 292.833 1.73613 8 0.000488281 281.247 1 temp/skin_04_240_OF.mzML1892 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 1769 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801479 53323.2 269.447 3.50009 6 0.000640869 183.102 1 temp/skin_11_120_OF.mzML1769 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651275 1572 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.801478 61595.6 240.579 3.20135 6 0.000579834 181.122 1 temp/skin_04_600_OF.mzML1572 1 CCMSLIB00013643816 1167 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.801476 126417.0 182.146 2.06234 5 0.000579834 281.153 1 temp/skin_03_0_OF.mzML1167 1 CCMSLIB00005746713 1098 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801384 120887.0 171.05 0.0840288 5 3.05176e-05 363.18 1 temp/skin_10_240_OF.mzML1098 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010118559 1270 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801371 192411.0 194.588 2.67538 6 0.000457764 171.102 1 temp/skin_11_90_UB.mzML1270 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00010114338 2606 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801362 33876.1 413.343 0.575254 6 0.000152588 265.253 1 temp/bld_plt2_02_720_1.mzML2606 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010114542 2666 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801359 34428.3 418.246 1.14183 5 0.000305176 267.268 1 temp/derm_000092427.mzML2666 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00003135259 2499 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801351 31661.5 394.374 8.27995 2 0.0017395 210.088 1 temp/bld_plt1_11_0_1.mzML2499 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1758 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801349 55089.4 269.663 4.2501 6 0.000778198 183.102 1 temp/skin_03_0_FH.mzML1758 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2383 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801339 38654.3 372.784 1.2022 6 0.000335693 279.232 1 temp/bld_plt2_09_720_1.mzML2383 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003060632 1006 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801324 33590.7 154.146 0.788184 2 0.000213623 271.032 1 temp/bld_plt2_trep_09_120_T3.mzML1006 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00003139384 134 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801305 133545.0 20.0013 1.54054 7 0.000305176 198.097 1 temp/skin_08_480_UB.mzML134 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00003135932 1970 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801289 50972.0 302.293 3.75009 6 0.000686646 183.102 1 temp/skin_04_90_FH.mzML1970 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010114542 2644 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801288 30441.7 417.957 1.14183 5 0.000305176 267.268 1 temp/derm_000092421.mzML2644 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00003135259 3153 ccms_peak/raw_data/derm_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80126 40221.9 472.084 6.60944 2 0.00138855 210.087 1 temp/derm_blk_05.mzML3153 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2154 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801232 103793.0 343.123 2.58566 10 0.000732422 283.264 1 temp/bld_plt2_10_720_1.mzML2154 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010145118 309 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801231 45372.1 46.5677 0.312362 2 9.15527e-05 293.098 1 temp/bld_plt2_blk_04.mzML309 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003139097 2477 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801185 30428.5 379.953 1.78777 5 0.000549316 307.264 1 temp/skin_11_1440_FH.mzML2477 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 1.0 1783842 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- 3.0 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 CCMSLIB00004694538 446 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801168 34879.9 69.6133 65.0982 3 0.0133514 205.084 1 temp/skin_05_60_UB.mzML446 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003135932 1981 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801153 50607.1 307.162 3.75009 6 0.000686646 183.102 1 temp/skin_02_480_UB.mzML1981 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2211 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801146 52779.1 344.146 0.538679 9 0.000152588 283.263 1 temp/skin_09_60_OF.mzML2211 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010149160 2175 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.801122 76488.4 331.158 0.101646 6 6.10352e-05 600.468 1 temp/skin_05_240_OF.mzML2175 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013655151 425 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.801113 39057.4 65.3147 2.40151 6 0.000564575 235.093 1 temp/bld_plt1_02_60_1.mzML425 1 CCMSLIB00013651275 1570 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.801074 79782.6 239.745 2.52738 6 0.000457764 181.122 1 temp/skin_04_480_FH.mzML1570 1 CCMSLIB00005435564 1389 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80101 57458.7 213.553 3.76299 8 0.0017395 462.268 1 temp/derm_000092372.mzML1389 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00006679470 146 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800985 44204.9 21.3242 1.10666 5 0.000213623 193.034 1 temp/skin_03_600_OF.mzML146 1 CITRIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037043 M+H 193.034 0.0 1.0 C(C(=O)O)C(CC(=O)O)(C(=O)O)O """InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)""" 3.0 positive MONA 193.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N KRKNYBCHXYNGOX Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679470 CCMSLIB00013647550 2267 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.800982 215850.0 344.994 1.2856 3 0.000427246 332.331 1 temp/skin_11_0_OF.mzML2267 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00003135932 1864 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800981 61095.5 285.753 4.41677 6 0.000808716 183.102 1 temp/skin_05_360_OF.mzML1864 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2262 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80098 127461.0 346.735 0.754151 10 0.000213623 283.263 1 temp/skin_03_360_FH.mzML2262 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010114338 2591 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800967 44237.1 412.036 0.345152 7 9.15527e-05 265.253 1 temp/bld_plt1_trep_09_120_T1.mzML2591 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005464207 117 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800959 68595.8 17.6191 6.61289 5 0.00134277 203.053 1 temp/derm_000092427.mzML117 1 THEOPHYLLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 203.054 180.065 1.0 58-55-9 CN1C2=C(NC=N2)C(=O)N(C)C1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 1.0 Positive GNPS-MSMLS 203.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464207 CCMSLIB00003135796 1009 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800952 39825.7 155.553 0.900782 3 0.000244141 271.032 1 temp/bld_plt2_10_720_1.mzML1009 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005884957 351 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800925 94392.8 54.8861 74.1746 5 0.0135803 183.1 1 temp/skin_08_480_OF.mzML351 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2818 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800924 30949.1 432.904 6.46417 2 0.00135803 210.087 1 temp/skin_11_60_OF.mzML2818 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000209586 1730 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800915 82908.6 262.151 1.77291 6 0.000305176 172.133 1 temp/skin_11_30_OF.mzML1730 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00013655151 313 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.800847 51117.9 48.4094 2.59622 5 0.000610352 235.093 1 temp/bld_plt1_11_0_1.mzML313 1 CCMSLIB00010149160 2175 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800841 82116.4 330.894 0.609876 5 0.000366211 600.468 1 temp/skin_11_480_OF.mzML2175 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005884957 336 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800836 95521.9 53.3025 73.1744 5 0.0133972 183.099 1 temp/skin_01_0_OF.mzML336 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006674961 1311 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800835 113683.0 204.061 81.8047 2 0.0155487 190.087 1 temp/bld_plt2_08_0_1.mzML1311 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00013645344 1555 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.800799 91606.3 237.072 83.9158 5 0.0151978 181.122 1 temp/skin_03_360_UB.mzML1555 1 CCMSLIB00005738623 2764 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800784 27442.0 437.3 0.218582 4 6.10352e-05 279.232 1 temp/bld_plt1_01_720_1.mzML2764 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013645344 1538 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.800743 51505.0 238.044 83.4103 6 0.0151062 181.122 1 temp/skin_10_1440_UB.mzML1538 1 CCMSLIB00003136918 1769 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800724 56213.2 275.688 1.17316 3 0.000335693 286.144 1 temp/skin_04_1440_OF.mzML1769 1 Spectral Match to Piperine from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H 286.144 285.137 1.0 94622 C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 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+ 3.0 Positive GNPS-NIST14-MATCHES 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136918 CCMSLIB00010108593 398 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800695 66852.9 61.2467 1.56184 3 0.000259399 166.086 1 temp/bld_plt2_09_480_1.mzML398 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00006674961 1316 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80068 134321.0 204.367 81.885 2 0.015564 190.087 1 temp/bld_plt2_trep_09_120_T2.mzML1316 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003135259 2769 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800668 53585.0 439.48 7.55364 2 0.00158691 210.088 1 temp/bld_plt2_trep_09_120_T1.mzML2769 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2786 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800613 30621.1 441.983 6.89996 2 0.00144958 210.087 1 temp/bld_plt2_11_60_1.mzML2786 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800601 111018.0 21.3273 1.88459 2 0.000488281 259.092 1 temp/skin_10_480_FH.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005463897 1762 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80059 61352.6 276.764 0.170833 12 6.10352e-05 357.279 1 temp/bld_plt2_02_720_1.mzML1762 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00013654764 1298 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.800581 133071.0 200.308 7.18339 2 0.0017395 242.154 1 temp/bld_plt2_07_720_1.mzML1298 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00010145118 21 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800571 55191.5 3.27139 0.832966 3 0.000244141 293.098 1 temp/bld_plt1_09_360_1.mzML21 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010145118 622 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800524 38725.1 91.9346 0.832966 2 0.000244141 293.098 1 temp/bld_plt1_blk_01.mzML622 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005884957 254 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800512 111973.0 38.8215 78.425 5 0.0143585 183.1 1 temp/skin_09_360_UB.mzML254 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010144920 1826 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800491 46449.0 284.834 0.479384 3 0.000152588 318.3 1 temp/skin_02_90_FH.mzML1826 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00013654436 2268 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.800475 158550.0 343.914 43.2532 3 0.0143738 332.331 1 temp/skin_11_240_FH.mzML2268 1 CCMSLIB00004694538 445 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80046 38595.7 69.3196 63.387 4 0.0130005 205.084 1 temp/skin_09_480_OF.mzML445 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003138672 133 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80046 105110.0 19.9434 6.17609 5 0.00100708 163.06 1 temp/skin_01_0_UB.mzML133 1 Spectral Match to D-(+)-Mannose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 163.061 0.0 1.0 3458284 3.0 Positive GNPS-NIST14-MATCHES 163.061 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138672 CCMSLIB00003135259 2952 ccms_peak/raw_data/skin_blank_09.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800378 38831.8 442.842 6.39154 2 0.00134277 210.087 1 temp/skin_blank_09.mzML2952 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2758 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800376 25539.2 437.103 0.765038 5 0.000213623 279.232 1 temp/bld_plt2_03_60_1.mzML2758 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010102901 113 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800375 616307.0 16.7796 0.0770315 4 1.52588e-05 198.085 1 temp/skin_05_60_OF.mzML113 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00013645344 1521 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.800368 79066.7 237.151 84.0843 5 0.0152283 181.122 1 temp/skin_10_30_OF.mzML1521 1 CCMSLIB00010114338 2648 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800354 27707.2 415.599 0.0 7 0.0 265.253 1 temp/skin_07_600_FH.mzML2648 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00000567955 1868 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800351 46022.9 292.343 2.17016 8 0.000610352 281.248 1 temp/skin_01_1440_FH.mzML1868 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2899 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.80033 54055.4 451.49 6.7547 2 0.00141907 210.087 1 temp/derm_000092378.mzML2899 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010149160 2148 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800328 42399.1 329.532 0.711522 6 0.000427246 600.469 1 temp/skin_11_60_FH.mzML2148 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00000577480 2179 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.8003 265689.0 339.357 9.11887 4 0.00390625 428.374 1 temp/skin_07_1440_OF.mzML2179 1 Sorbitane Monooleate - Polysorbate 20 in-source fragment LC-ESI qTof Lysate PDorrestein AMelnik M+H 428.37 0.0 0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 3.0 Positive GNPS-LIBRARY 428.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H44O6 NWGKJDSIEKMTRX-UHFFFAOYSA-N NWGKJDSIEKMTRX Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577480 CCMSLIB00013655460 997 ccms_peak/raw_data/skin_blank_01.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.80029 39437.6 146.341 0.556829 7 0.000152588 274.03 1 temp/skin_blank_01.mzML997 1 related spectra of 'sulfamethizole (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655460 CCMSLIB00005436240 109 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800284 40333.1 16.1461 2.17323 2 0.000793457 365.106 1 temp/derm_000092431.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003136870 2148 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800236 81824.9 343.392 1.40057 10 0.000396729 283.263 1 temp/bld_plt1_09_60_1.mzML2148 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006709940 1986 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800203 83248.9 308.849 2.20082 2 0.000640869 291.196 1 temp/bld_plt2_09_720_1.mzML1986 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00005736064 2463 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800178 72245.2 393.326 2.7127 8 0.000762939 281.248 1 temp/bld_plt1_08_600_1.mzML2463 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00000223091 446 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800122 42057.3 68.7821 1.67744 4 0.000488281 291.087 1 temp/skin_03_90_FH.mzML446 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00005738623 1809 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800115 51338.8 276.517 0.327873 5 9.15527e-05 279.232 1 temp/skin_05_120_OF.mzML1809 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006674961 1315 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800088 238646.0 204.959 81.4836 2 0.0154877 190.086 1 temp/bld_plt2_08_09_1.mzML1315 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005746713 1125 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800081 150688.0 171.034 1.51252 4 0.000549316 363.179 1 temp/skin_11_90_OF.mzML1125 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010118560 1183 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800079 28778.4 180.092 1.85579 5 0.000350952 189.112 1 temp/derm_000092447.mzML1183 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010118560 CCMSLIB00005731255 2253 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800071 63595.6 354.525 2.49569 6 0.000701904 281.248 1 temp/derm_000092421.mzML2253 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005738623 2100 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800057 48992.0 324.543 0.327873 6 9.15527e-05 279.232 1 temp/skin_10_600_UB.mzML2100 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003137264 897 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800047 146113.0 139.365 1.23631 8 295.207 296.214 2 temp/skin_07_360_OF.mzML897 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 1.0 83905015 3.0 Positive GNPS-NIST14-MATCHES 296.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137264 CCMSLIB00013655151 410 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.800038 34476.0 63.6984 2.2717 6 0.000534058 235.093 1 temp/bld_plt1_02_600_1.mzML410 1 CCMSLIB00005736064 2807 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800038 55797.9 448.749 2.7127 9 0.000762939 281.248 1 temp/bld_plt1_03_360_1.mzML2807 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005746713 1095 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.800009 92941.9 171.208 0.67223 4 0.000244141 363.18 1 temp/skin_02_360_OF.mzML1095 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003135932 1753 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799995 50777.2 269.206 3.58342 6 0.000656128 183.102 1 temp/skin_04_360_UB.mzML1753 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00004680092 1244 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799952 131048.0 192.433 3.10683 3 0.00134277 432.202 1 temp/bld_plt2_04_360_1.mzML1244 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003139945 1605 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799937 86733.2 254.19 2.61622 9 0.000976562 373.274 1 temp/bld_plt2_10_720_1.mzML1605 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00000567955 1903 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79992 79106.7 292.637 2.38718 8 0.000671387 281.248 1 temp/skin_11_60_FH.mzML1903 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799863 137436.0 21.5755 1.88459 3 0.000488281 259.092 1 temp/skin_10_480_OF.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003136870 2679 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799841 68945.8 411.958 1.18509 9 0.000335693 283.263 1 temp/skin_04_600_FH.mzML2679 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000567955 2222 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799834 123581.0 350.707 2.92972 6 0.000823975 281.248 1 temp/bld_plt2_01_480_1.mzML2222 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010148018 1896 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799826 54746.2 294.821 0.203254 5 6.10352e-05 300.29 1 temp/skin_08_0_FH.mzML1896 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148018 CCMSLIB00000567923 2486 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799825 56724.3 393.138 2.06165 9 0.000579834 281.248 1 temp/bld_plt1_02_90_1.mzML2486 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003136025 2008 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799814 45534.3 313.064 3.30949 3 0.00100708 304.3 1 temp/skin_07_90_OF.mzML2008 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005731255 1911 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799797 61627.6 292.182 2.60419 7 0.000732422 281.248 1 temp/skin_11_1440_FH.mzML1911 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003138424 2046 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799795 24789.5 317.931 29.7864 3 0.00906372 304.3 1 temp/skin_07_90_UB.mzML2046 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010133244 114 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799757 656215.0 16.7622 0.129796 6 3.05176e-05 235.119 1 temp/skin_03_360_UB.mzML114 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013645927 1859 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.799713 119280.0 286.22 0.723589 8 0.000213623 295.227 1 temp/skin_08_720_UB.mzML1859 1 CCMSLIB00010149160 2165 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799697 68858.5 329.528 1.72798 5 0.0010376 600.467 1 temp/skin_11_720_UB.mzML2165 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013651275 1574 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.799689 85560.8 239.627 3.28559 6 0.000595093 181.122 1 temp/skin_07_360_UB.mzML1574 1 CCMSLIB00005884957 343 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799673 81346.7 53.5182 73.5078 5 0.0134583 183.099 1 temp/skin_09_1440_UB.mzML343 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005738623 2627 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799668 31128.4 421.052 0.765038 5 0.000213623 279.232 1 temp/bld_plt2_05_30_1.mzML2627 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136870 2252 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799656 79971.9 345.581 0.215472 8 6.10352e-05 283.263 1 temp/skin_03_90_OF.mzML2252 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003138721 1858 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799646 109178.0 292.029 3.50209 12 0.00125122 357.279 1 temp/bld_plt2_03_120_1.mzML1858 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-2H2O 357.278 0.0 1.0 474259 3.0 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138721 CCMSLIB00003135932 1767 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799634 51562.3 271.673 4.66678 6 0.000854492 183.102 1 temp/skin_10_120_FH.mzML1767 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642479 160 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79963 529970.0 23.3626 2.90032 5 0.000823975 284.099 1 temp/skin_09_1440_OF.mzML160 1 CCMSLIB00005733471 2455 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79962 27248.2 373.737 2.92972 5 0.000823975 281.248 1 temp/skin_11_480_UB.mzML2455 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00013642479 150 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.799603 1195900.0 21.7883 3.11515 6 0.00088501 284.099 1 temp/skin_03_120_UB.mzML150 1 CCMSLIB00013643816 1165 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.799571 119730.0 182.49 2.60507 6 0.000732422 281.154 1 temp/skin_08_30_FH.mzML1165 1 CCMSLIB00010108593 261 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79957 131907.0 39.9473 2.75618 3 0.000457764 166.086 1 temp/bld_plt2_11_60_1.mzML261 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00000209586 966 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799548 614223.0 150.599 1.06374 6 0.000183105 172.133 1 temp/skin_01_60_OF.mzML966 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00013655185 957 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.799531 48007.1 147.407 3.34097 7 0.000915527 274.031 1 temp/bld_plt1_05_600_1.mzML957 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005435514 1471 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799531 78250.3 232.785 0.0680731 10 3.05176e-05 448.306 1 temp/bld_plt1_04_240_1.mzML1471 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00010118559 1270 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799523 176938.0 195.193 3.0321 6 0.000518799 171.101 1 temp/skin_05_120_UB.mzML1270 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00000223091 883 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799507 45964.2 137.968 2.41132 4 0.000701904 291.086 1 temp/skin_08_90_OF.mzML883 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003136870 2155 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799482 71797.6 342.356 1.93925 9 0.000549316 283.264 1 temp/bld_plt2_08_0_1.mzML2155 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000209586 956 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799471 154642.0 149.804 1.32968 6 0.000228882 172.133 1 temp/skin_02_720_OF.mzML956 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00005883630 131 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799466 24101.3 20.195 0.992964 3 0.000167847 169.036 1 temp/bld_plt2_trep_07_120_T1.mzML131 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00006116820 195 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799463 12821.7 29.2834 0.0842692 2 1.52588e-05 181.072 1 temp/bld_plt2_03_1440_1.mzML195 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116820 CCMSLIB00006709940 1967 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799456 79811.0 309.904 2.41043 2 0.000701904 291.196 1 temp/bld_plt1_trep_09_120_T1.mzML1967 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00013654623 1027 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.799455 33633.9 160.133 3.16375 6 0.000946045 299.027 1 temp/bld_plt1_11_600_1.mzML1027 1 CCMSLIB00005733471 2338 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799452 52889.8 365.077 1.3021 5 0.000366211 281.247 1 temp/skin_02_90_FH.mzML2338 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00004680092 1244 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799441 201142.0 191.368 3.38927 3 0.00146484 432.202 1 temp/bld_plt2_09_240_1.mzML1244 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003060632 1019 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799438 29800.5 153.671 0.112598 2 3.05176e-05 271.032 1 temp/derm_000092373.mzML1019 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00003135932 1661 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799424 46438.5 256.896 3.41675 6 0.00062561 183.102 1 temp/skin_07_600_UB.mzML1661 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 1839 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799419 85246.0 277.901 0.655747 7 0.000183105 279.232 1 temp/skin_11_30_FH.mzML1839 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003139005 252 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799392 66923.0 37.0501 0.842692 4 0.000152588 181.072 1 temp/skin_07_360_OF.mzML252 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00010135642 1663 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799372 104180.0 257.443 0.135537 9 6.10352e-05 450.321 1 temp/derm_000092427.mzML1663 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013642479 155 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.799366 305704.0 22.7648 2.7929 4 0.000793457 284.099 1 temp/skin_07_0_OF.mzML155 1 CCMSLIB00003135259 2817 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799365 35431.2 440.311 7.26312 2 0.00152588 210.088 1 temp/skin_02_90_OF.mzML2817 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2184 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799331 95792.4 344.797 0.0 9 0.0 283.263 1 temp/skin_08_90_FH.mzML2184 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006681219 99 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799326 122310.0 14.7837 2.17835 5 0.00038147 175.119 1 temp/bld_plt2_trep_07_120_T1.mzML99 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013651299 1813 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.799311 149818.0 285.08 0.0663037 5 3.05176e-05 460.27 1 temp/bld_plt1_11_480_1.mzML1813 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013643816 1168 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.799263 118187.0 182.478 1.84526 6 0.000518799 281.153 1 temp/skin_02_0_OF.mzML1168 1 CCMSLIB00003135932 1668 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799257 74334.2 256.44 3.41675 6 0.00062561 183.102 1 temp/skin_03_240_FH.mzML1668 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003138721 1593 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799247 46158.5 251.93 3.07501 10 0.00109863 357.279 1 temp/bld_plt2_08_0_1.mzML1593 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-2H2O 357.278 0.0 1.0 474259 3.0 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138721 CCMSLIB00010114338 2280 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799215 52384.1 346.647 0.575254 7 0.000152588 265.253 1 temp/skin_11_480_UB.mzML2280 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135796 1004 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799207 33691.1 154.572 0.450391 3 0.00012207 271.032 1 temp/bld_plt2_trep_09_120_T2.mzML1004 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135259 3046 ccms_peak/raw_data/derm_condition1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799198 36643.9 452.874 6.10102 2 0.00128174 210.087 1 temp/derm_condition1.mzML3046 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2731 ccms_peak/raw_data/derm_000092443.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799165 42983.0 423.891 6.68207 3 0.00140381 210.087 1 temp/derm_000092443.mzML2731 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010141354 2492 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799165 71257.5 384.858 0.882679 4 0.000274658 311.164 1 temp/skin_10_480_OF.mzML2492 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141354 CCMSLIB00000221217 894 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799159 47909.0 136.944 1.25808 4 0.000366211 291.087 1 temp/skin_09_120_UB.mzML894 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005774649 2215 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799142 88402.1 339.092 0.670262 4 0.000183105 273.185 1 temp/skin_03_120_UB.mzML2215 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00006367396 635 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799136 42850.0 100.636 12.7904 3 0.00372314 291.086 1 temp/skin_01_30_UB.mzML635 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003136956 2734 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799113 77408.6 432.207 2.60714 2 0.00152588 585.271 1 temp/bld_plt1_09_360_1.mzML2734 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003135796 1014 ccms_peak/raw_data/derm_000092429.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799099 35149.5 153.168 0.788184 3 0.000213623 271.032 1 temp/derm_000092429.mzML1014 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135932 709 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79909 209086.0 109.785 3.83343 5 0.000701904 183.102 1 temp/skin_07_120_UB.mzML709 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000223091 493 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799073 36734.4 75.6063 1.36292 4 0.000396729 291.087 1 temp/skin_10_720_UB.mzML493 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00000567955 2370 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799065 50810.4 365.237 1.19359 8 0.000335693 281.247 1 temp/skin_05_360_FH.mzML2370 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003060628 1281 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.799042 50371.9 201.073 0.981017 4 0.000305176 311.081 1 temp/derm_000092451.mzML1281 1 Sulfadimethoxine LC-ESI qTof Commercial Keyzers Bracegirdle M+H 311.081 0.0 1.0 3.0 Positive GNPS-LIBRARY 311.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060628 CCMSLIB00013645362 2574 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.799031 60419.3 413.3 78.4926 6 0.0148468 189.164 1 temp/bld_plt1_02_600_1.mzML2574 1 CCMSLIB00013655151 234 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79898 51135.0 35.212 2.85585 5 0.000671387 235.093 1 temp/bld_plt2_08_0_1.mzML234 1 CCMSLIB00003137539 1219 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798979 3471180.0 184.565 11.7471 4 0.00363159 309.144 1 temp/skin_11_600_OF.mzML1219 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00005762905 189 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798947 29771.5 29.0983 0.138642 5 3.05176e-05 220.118 1 temp/bld_plt1_05_240_1.mzML189 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1.0 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 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)/t7-/m0/s1 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00010145118 1271 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79894 51169.6 196.706 1.66593 2 0.000488281 293.098 1 temp/bld_plt2_05_30_1.mzML1271 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435513 1427 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798931 4002680.0 225.205 0.98166 17 0.000457764 466.316 1 temp/derm_000092430.mzML1427 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00000223091 441 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79893 30076.6 68.6352 2.93552 4 0.000854492 291.086 1 temp/skin_05_1440_UB.mzML441 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00000567955 2135 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798912 46078.4 328.03 2.27867 8 0.000640869 281.248 1 temp/skin_03_720_FH.mzML2135 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005883845 119 ccms_peak/raw_data/derm_000092444.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798905 87642.8 17.9482 2.17886 5 0.000396729 182.081 1 temp/derm_000092444.mzML119 1 L-TYROSINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883845 CCMSLIB00003135259 2849 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798893 34061.1 444.923 7.77153 2 0.00163269 210.088 1 temp/skin_10_120_FH.mzML2849 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1297 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.798816 181026.0 199.538 12.955 5 0.00387573 299.164 1 temp/skin_03_30_OF.mzML1297 1 CCMSLIB00013647776 1872 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.798754 69652.3 294.874 3.4406 7 0.00088501 257.227 1 temp/bld_plt1_07_120_1.mzML1872 1 CCMSLIB00003135259 2886 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798742 45562.5 437.96 7.84417 2 0.00164795 210.088 1 temp/bld_plt2_trep_07_120_T1.mzML2886 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2848 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798741 37512.1 450.963 6.39154 2 0.00134277 210.087 1 temp/derm_000092388.mzML2848 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010125664 2452 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798723 42173.3 391.671 0.690305 9 0.000183105 265.253 1 temp/bld_plt1_11_120_1.mzML2452 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00005746713 1120 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798707 132472.0 170.487 1.1764 5 0.000427246 363.18 1 temp/skin_03_0_UB.mzML1120 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010114511 2543 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798704 229735.0 397.349 5.93781 14 0.00378418 637.306 1 temp/derm_000092416.mzML2543 1 AC1L1X1Z CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 637.302 0.0 1.0 NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O """InChI=1S/C23H46N6O13/c24-2-7-13(32)15(34)10(28)21(37-7)40-18-6(27)1-5(26)12(31)20(18)42-23-17(36)19(9(4-30)39-23)41-22-11(29)16(35)14(33)8(3-25)38-22/h5-23,30-36H,1-4,24-29H2/t5-,6+,7-,8+,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22?,23+/m1/s1""" 3.0 Positive BERKELEY-LAB 637.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C23H46N6O13 PGBHMTALBVVCIT-UHFFFAOYSA-N PGBHMTALBVVCIT Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Polyols Amino cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010114511 CCMSLIB00013651275 1549 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.798703 34322.6 241.62 1.93766 5 0.000350952 181.122 1 temp/skin_01_1440_UB.mzML1549 1 CCMSLIB00013647550 2261 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.798697 198212.0 345.819 0.918289 3 0.000305176 332.331 1 temp/skin_11_720_FH.mzML2261 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00013655151 338 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.798697 18261.6 51.7964 2.79094 4 0.000656128 235.093 1 temp/bld_plt2_09_480_1.mzML338 1 CCMSLIB00013643816 1182 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.798676 203242.0 182.097 1.62817 7 0.000457764 281.153 1 temp/skin_03_30_OF.mzML1182 1 CCMSLIB00000567955 2064 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798667 25267.5 325.743 3.58077 6 0.00100708 281.248 1 temp/bld_plt2_05_0_1.mzML2064 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136956 2726 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798645 54783.8 432.112 3.65 2 0.00213623 585.271 1 temp/bld_plt2_02_120_1.mzML2726 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005738623 2389 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798643 35454.0 373.172 1.31149 6 0.000366211 279.232 1 temp/skin_07_600_FH.mzML2389 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136956 2692 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79862 102766.0 431.506 3.12857 3 0.00183105 585.271 1 temp/bld_plt1_trep_07_120_T3.mzML2692 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013642738 2205 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.798591 396013.0 344.601 2.66304 4 0.00088501 332.331 1 temp/skin_02_480_FH.mzML2205 1 CCMSLIB00006679960 2230 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798586 140025.0 342.7 0.215472 10 6.10352e-05 283.263 1 temp/skin_03_720_UB.mzML2230 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013642144 148 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79858 446898.0 22.1179 6.66002 3 0.00189209 284.099 1 temp/skin_02_90_FH.mzML148 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013646089 1871 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.798579 144621.0 286.447 0.41348 8 0.00012207 295.227 1 temp/skin_04_600_OF.mzML1871 1 CCMSLIB00003135259 2687 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798527 35829.0 424.679 7.9168 2 0.00166321 210.088 1 temp/bld_plt2_09_0_1.mzML2687 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003060632 1036 ccms_peak/raw_data/skin_blank_10.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798488 27608.7 153.234 1.01338 2 0.000274658 271.032 1 temp/skin_blank_10.mzML1036 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00013643019 2520 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.798482 180290.0 394.869 0.746229 12 0.000488281 654.332 1 temp/derm_000092442.mzML2520 1 related spectra of 'framycetin (Delta Mass:17.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 654.331 0.0 1.0 3.0 Positive PRIVATE-USER 654.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643019 CCMSLIB00000209572 971 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798459 342147.0 149.696 1.24103 6 0.000213623 172.133 1 temp/skin_09_60_FH.mzML971 1 Massbank:EA256104 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209572 CCMSLIB00003135259 2843 ccms_peak/raw_data/skin_blank_28.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798442 35868.6 426.287 7.33575 2 0.00154114 210.088 1 temp/skin_blank_28.mzML2843 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 1902 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798406 52590.5 292.271 1.73613 7 0.000488281 281.247 1 temp/skin_07_120_UB.mzML1902 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013652342 2519 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.798402 124578.0 397.204 3.17148 11 0.0020752 654.332 1 temp/derm_000092453.mzML2519 1 CCMSLIB00010149160 1988 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798392 82236.7 307.135 1.01646 6 0.000610352 600.469 1 temp/skin_10_60_OF.mzML1988 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006681219 206 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798366 153473.0 30.2113 0.784204 5 0.000137329 175.119 1 temp/skin_02_240_OF.mzML206 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00006679960 2219 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798357 62519.7 343.916 0.430943 9 0.00012207 283.263 1 temp/skin_02_60_FH.mzML2219 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00005884957 353 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798336 92358.3 54.6594 73.7578 5 0.013504 183.1 1 temp/skin_01_1440_UB.mzML353 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2778 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798283 30170.0 432.916 6.39154 2 0.00134277 210.087 1 temp/skin_07_0_OF.mzML2778 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000479747 109 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798281 71941.4 16.1562 47.5135 4 0.00865173 182.081 1 temp/derm_000092421.mzML109 1 Tyrosine DI-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 181.19 181.074 1.0 140-43-2 6057 """InChI=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)/t8-/m0/s1""" OUYCCCASQSFEME-QMMMGPOBSA-N 1.0 Positive GNPS-EMBL-MCF 181.19 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479747 CCMSLIB00010114542 2639 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798235 36313.1 418.461 1.25602 5 0.000335693 267.268 1 temp/derm_000092420.mzML2639 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00000567955 2226 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798217 146833.0 353.865 3.03823 6 0.000854492 281.248 1 temp/bld_plt2_trep_07_120_T2.mzML2226 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133612 1861 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79821 99197.8 284.168 42.8341 2 0.0197144 460.269 1 temp/skin_03_360_UB.mzML1861 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003136870 2209 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798208 103618.0 342.588 0.538679 9 0.000152588 283.263 1 temp/skin_08_90_OF.mzML2209 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 2221 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7982 97504.5 344.287 0.215472 10 6.10352e-05 283.263 1 temp/skin_05_30_UB.mzML2221 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.798175 580121.0 22.8433 3.22258 4 0.000915527 284.099 1 temp/skin_04_90_FH.mzML156 1 CCMSLIB00005884957 203 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798175 120694.0 30.4549 86.5925 5 0.0158539 183.102 1 temp/skin_05_720_FH.mzML203 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135932 1882 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798152 56131.6 289.085 4.41677 6 0.000808716 183.102 1 temp/skin_05_720_OF.mzML1882 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010114338 2625 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798141 28688.7 412.184 0.920407 8 0.000244141 265.253 1 temp/skin_01_360_UB.mzML2625 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013655185 980 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.798116 32693.2 146.252 0.890927 5 0.000244141 274.03 1 temp/derm_000092452.mzML980 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005884957 175 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798115 94917.2 25.8468 86.2592 5 0.0157928 183.102 1 temp/skin_09_120_FH.mzML175 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006685308 1379 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79811 90680.9 214.008 1.14442 9 0.000610352 533.325 1 temp/derm_000092383.mzML1379 1 TAUROCHOLIC ACID ESI qTof isolated MoNA MoNA:MoNA036579 M+NH4 533.326 0.0 1.0 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""" 3.0 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:CCMSLIB00006685308 CCMSLIB00010150328 2432 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798087 60252.7 374.118 0.374098 6 0.00012207 326.305 1 temp/skin_04_60_FH.mzML2432 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150328 CCMSLIB00003136493 193 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798084 69403.8 29.1602 1.33239 6 0.000274658 206.139 1 temp/skin_09_0_UB.mzML193 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00006680054 1489 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798083 536248.0 224.711 0.719884 19 0.000335693 466.316 1 temp/derm_000092455.mzML1489 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038723 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680054 CCMSLIB00000221719 95 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798055 365557.0 14.2895 0.0977645 3 1.52588e-05 156.077 1 temp/bld_plt1_07_120_1.mzML95 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00010135642 1684 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798024 60747.9 257.948 0.135537 8 6.10352e-05 450.321 1 temp/derm_000092423.mzML1684 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013654623 1026 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.798019 38279.7 159.065 3.77609 5 0.00112915 299.027 1 temp/bld_plt1_02_0_1.mzML1026 1 CCMSLIB00013647456 1508 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79801 236315.0 229.336 2.48088 10 0.000732422 295.227 1 temp/skin_11_360_OF.mzML1508 1 CCMSLIB00003135259 2740 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798003 26000.7 431.879 5.95575 2 0.00125122 210.087 1 temp/skin_01_90_UB.mzML2740 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000578056 1043 ccms_peak/raw_data/diphen_calcurve_blk_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.798003 984261.0 155.765 79.7925 4 0.0130157 163.133 1 temp/diphen_calcurve_blk_1.mzML1043 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00000221217 445 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797986 42114.0 67.9333 1.78228 4 0.000518799 291.086 1 temp/skin_11_90_FH.mzML445 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003136870 2154 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797982 140697.0 344.177 2.04698 10 0.000579834 283.264 1 temp/bld_plt2_03_720_1.mzML2154 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013645104 1859 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79798 88595.1 286.198 3.10111 8 0.000915527 295.227 1 temp/skin_04_360_FH.mzML1859 1 CCMSLIB00003136870 2129 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797979 39503.4 342.725 1.40057 8 0.000396729 283.263 1 temp/bld_plt1_10_0_1.mzML2129 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010114338 2214 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797977 102088.0 345.984 0.920407 8 0.000244141 265.253 1 temp/skin_08_120_FH.mzML2214 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013643816 1182 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.797973 241934.0 182.21 3.03924 6 0.000854492 281.154 1 temp/skin_04_90_FH.mzML1182 1 CCMSLIB00005738623 2537 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797951 31189.8 405.328 0.109291 4 3.05176e-05 279.232 1 temp/bld_plt1_08_600_1.mzML2537 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2671 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79795 41441.5 424.256 7.26312 2 0.00152588 210.088 1 temp/derm_000092383.mzML2671 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010149160 2248 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797936 101519.0 347.391 0.101646 6 6.10352e-05 600.468 1 temp/skin_09_1440_OF.mzML2248 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005435780 112 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797928 389009.0 16.7037 3.77742 10 0.00119019 315.08 1 temp/bld_plt1_07_600_1.mzML112 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006679595 412 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797918 64512.7 63.5936 0.758423 2 0.000137329 181.072 1 temp/bld_plt2_04_360_1.mzML412 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00003135259 2882 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797909 30054.2 450.258 5.66523 2 0.00119019 210.087 1 temp/skin_07_720_OF.mzML2882 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138424 1986 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797903 19840.2 315.896 30.1875 3 0.00918579 304.3 1 temp/bld_plt1_02_60_1.mzML1986 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010114338 2622 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79789 42893.6 414.237 0.575254 7 0.000152588 265.253 1 temp/bld_plt2_08_60_1.mzML2622 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135259 2778 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797885 31735.7 427.141 6.24628 2 0.00131226 210.087 1 temp/skin_03_360_OF.mzML2778 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 3088 ccms_peak/raw_data/diphen_calcurve_50ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797872 30845.7 459.824 6.68207 2 0.00140381 210.087 1 temp/diphen_calcurve_50ngmL_1.mzML3088 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 2294 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797852 99453.1 354.141 1.95315 5 0.000549316 281.248 1 temp/skin_10_720_UB.mzML2294 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135796 1005 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797828 44239.1 152.1 1.01338 3 0.000274658 271.032 1 temp/derm_000092417.mzML1005 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005738623 2044 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797817 35720.9 320.799 0.437164 6 0.00012207 279.232 1 temp/bld_plt1_09_360_1.mzML2044 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2707 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797808 24285.9 430.202 7.84417 2 0.00164795 210.088 1 temp/bld_plt2_02_1440_1.mzML2707 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2746 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797774 31749.3 424.903 6.39154 2 0.00134277 210.087 1 temp/skin_04_60_UB.mzML2746 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013645344 1804 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.797763 26912.3 274.962 84.0843 6 0.0152283 181.122 1 temp/skin_03_0_UB.mzML1804 1 CCMSLIB00005435780 220 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797763 24908.4 33.4965 3.29313 2 0.0010376 315.08 1 temp/bld_plt2_08_60_1.mzML220 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013647550 2279 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.797725 69280.9 348.882 1.92841 3 0.000640869 332.332 1 temp/skin_09_360_FH.mzML2279 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00010149160 2191 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797709 76519.5 333.111 0.304938 6 0.000183105 600.468 1 temp/skin_11_30_OF.mzML2191 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010112112 190 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797694 31427.6 29.1203 0.346605 6 7.62939e-05 220.118 1 temp/bld_plt1_08_30_1.mzML190 1 pantothenic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 220.118 0.0 1.0 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)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 220.118 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:CCMSLIB00010112112 CCMSLIB00003136870 2230 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79769 94620.1 344.813 0.754151 9 0.000213623 283.263 1 temp/skin_07_480_UB.mzML2230 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005435513 1463 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797669 520644.0 223.861 0.785328 16 0.000366211 466.316 1 temp/derm_000092422.mzML1463 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00003140183 1322 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797667 61266.7 206.152 2.77268 10 0.00100708 363.217 1 temp/bld_plt2_trep_07_120_T2.mzML1322 1 Spectral Match to Hydrocortisone from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 363.216 0.0 1.0 50237 3.0 Positive GNPS-NIST14-MATCHES 363.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140183 CCMSLIB00005435780 228 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797647 68117.7 34.6955 2.71199 5 0.000854492 315.08 1 temp/bld_plt1_11_600_1.mzML228 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005884957 365 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797644 83264.5 56.0622 73.5912 5 0.0134735 183.099 1 temp/skin_07_60_UB.mzML365 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013654623 1033 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.797639 33212.2 158.972 3.26581 6 0.000976562 299.027 1 temp/bld_plt2_05_30_1.mzML1033 1 CCMSLIB00005884957 368 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797635 113634.0 56.2948 72.8411 5 0.0133362 183.099 1 temp/skin_05_240_UB.mzML368 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006681102 166 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797628 24916.9 25.3091 1.2708 2 0.000259399 204.123 1 temp/bld_plt2_04_0_1.mzML166 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032799 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681102 CCMSLIB00010114338 2249 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797623 45219.6 344.215 1.38061 7 0.000366211 265.253 1 temp/skin_11_60_UB.mzML2249 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003136765 2208 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797621 128746.0 344.228 1.29283 11 0.000366211 283.263 1 temp/skin_08_60_UB.mzML2208 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013655151 424 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.797619 41769.2 65.8653 2.53132 5 0.000595093 235.093 1 temp/bld_plt1_04_240_1.mzML424 1 CCMSLIB00005774649 2189 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797602 85945.0 338.739 0.558551 5 0.000152588 273.185 1 temp/skin_10_60_FH.mzML2189 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00010140012 1407 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797595 22930.7 220.032 0.890725 3 0.000244141 274.092 1 temp/bld_plt1_trep_10_120_T1.mzML1407 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00003135932 1776 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797589 48791.5 272.696 4.50011 6 0.000823975 183.102 1 temp/skin_04_720_FH.mzML1776 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010135642 1672 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797584 261900.0 257.239 1.2876 9 0.000579834 450.321 1 temp/derm_000092412.mzML1672 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00005738623 2038 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797582 54239.6 318.101 0.0 7 0.0 279.232 1 temp/skin_08_240_UB.mzML2038 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010114338 2258 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797579 35787.3 348.152 1.84081 7 0.000488281 265.253 1 temp/skin_04_1440_UB.mzML2258 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013644959 960 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.797541 73885.2 147.193 3.18606 4 0.00100708 316.09 1 temp/bld_plt2_trep_09_120_T1.mzML960 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00003135259 2761 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797528 30515.5 428.97 6.24628 2 0.00131226 210.087 1 temp/skin_09_0_FH.mzML2761 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 910 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797526 111833.0 138.237 3.58342 5 0.000656128 183.102 1 temp/skin_11_120_FH.mzML910 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010149160 2148 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797507 70256.5 331.163 2.84609 6 0.00170898 600.466 1 temp/skin_05_120_UB.mzML2148 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00000567955 2381 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797492 41910.6 365.437 2.06165 7 0.000579834 281.248 1 temp/skin_11_600_UB.mzML2381 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003060632 1001 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797487 28685.8 155.088 0.675586 2 0.000183105 271.032 1 temp/bld_plt1_05_480_1.mzML1001 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00010133244 111 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797478 405454.0 16.3587 0.129796 6 3.05176e-05 235.119 1 temp/skin_07_30_OF.mzML111 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00006366412 355 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797454 27616.1 54.0719 13.8387 3 0.00402832 291.086 1 temp/skin_11_30_UB.mzML355 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00010133612 1848 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797428 118174.0 283.482 42.6352 2 0.0196228 460.269 1 temp/skin_03_720_UB.mzML1848 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005883946 450 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797422 35136.5 69.7677 64.503 4 0.0132294 205.084 1 temp/skin_05_30_UB.mzML450 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003134732 2347 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797406 62179.3 364.549 1.72767 4 0.000518799 300.29 1 temp/skin_08_0_FH.mzML2347 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 1.0 544310 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) 3.0 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 CCMSLIB00010125664 2546 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797397 47007.2 390.139 1.95586 8 0.000518799 265.252 1 temp/skin_03_360_UB.mzML2546 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010118560 1177 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797387 32890.6 179.416 1.61373 4 0.000305176 189.112 1 temp/derm_000092412.mzML1177 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010118560 CCMSLIB00000567955 2320 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797357 31941.4 363.315 2.27867 6 0.000640869 281.248 1 temp/skin_07_60_OF.mzML2320 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135837 2112 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797356 106617.0 323.482 8.99776 6 0.00184631 205.195 1 temp/skin_03_480_UB.mzML2112 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1.0 515695 3.0 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00000209586 959 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797346 152854.0 150.276 1.77291 6 0.000305176 172.133 1 temp/skin_02_360_OF.mzML959 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00005774649 2207 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797295 119514.0 339.986 0.893682 5 0.000244141 273.185 1 temp/skin_04_360_UB.mzML2207 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00013655151 424 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.797294 37994.2 64.7907 2.46641 6 0.000579834 235.093 1 temp/bld_plt1_05_60_1.mzML424 1 CCMSLIB00013643520 1263 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.797294 155008.0 199.369 11.5269 5 0.00344849 299.164 1 temp/skin_01_1440_FH.mzML1263 1 CCMSLIB00005435513 1464 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797292 2941390.0 224.828 0.850772 17 0.000396729 466.316 1 temp/derm_000092448.mzML1464 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00010138900 1659 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797269 103598.0 258.199 0.271074 11 0.00012207 450.322 1 temp/bld_plt2_03_240_1.mzML1659 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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:CCMSLIB00010138900 CCMSLIB00010133733 877 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797236 48321.7 133.673 0.456659 5 0.000152588 334.14 1 temp/skin_03_480_UB.mzML877 1 Golotimod ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 334.14 333.132 1.0 N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O """InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1""" CATMPQFFVNKDEY-YPMHNXCESA-N 3.0 Positive MCE-DRUG 334.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 CATMPQFFVNKDEY-YPMHNXCESA-N CATMPQFFVNKDEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133733 CCMSLIB00000567955 1889 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797231 75353.4 292.068 1.84464 8 0.000518799 281.248 1 temp/skin_10_480_FH.mzML1889 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010140010 1393 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797226 26640.3 218.692 0.890725 4 0.000244141 274.092 1 temp/bld_plt1_trep_07_120_T3.mzML1393 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00006679780 202 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797204 30261.1 30.3292 0.421346 4 7.62939e-05 181.072 1 temp/skin_08_30_FH.mzML202 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00003135932 1977 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797204 55098.0 302.277 3.58342 6 0.000656128 183.102 1 temp/skin_03_90_OF.mzML1977 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2451 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7972 37893.2 394.723 1.85795 5 0.000518799 279.233 1 temp/bld_plt2_07_240_1.mzML2451 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010133612 1850 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79719 103630.0 284.71 43.0993 2 0.0198364 460.269 1 temp/skin_04_720_UB.mzML1850 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003136025 1979 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797183 37291.1 312.766 2.50719 3 0.000762939 304.3 1 temp/bld_plt2_02_1440_1.mzML1979 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010114338 2255 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79717 62054.0 345.152 1.61071 7 0.000427246 265.253 1 temp/skin_03_120_OF.mzML2255 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135932 1890 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797156 53050.6 286.785 2.33339 6 0.000427246 183.101 1 temp/skin_11_600_OF.mzML1890 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654623 1034 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79714 32264.3 160.317 3.67404 6 0.00109863 299.027 1 temp/bld_plt2_08_360_1.mzML1034 1 CCMSLIB00006681219 400 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797139 27426.8 61.3835 0.261401 4 4.57764e-05 175.119 1 temp/skin_08_600_UB.mzML400 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00006682566 346 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797137 47555.1 53.1883 0.433235 5 7.62939e-05 176.103 1 temp/skin_04_30_UB.mzML346 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA032116 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006682566 CCMSLIB00005758428 502 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797103 38085.7 79.3491 2.30648 4 0.000671387 291.086 1 temp/skin_01_360_FH.mzML502 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00010141354 2500 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797095 112384.0 385.594 1.76536 4 0.000549316 311.165 1 temp/skin_04_1440_UB.mzML2500 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141354 CCMSLIB00000221217 659 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797059 34993.1 101.958 2.83068 3 0.000823975 291.086 1 temp/skin_07_120_UB.mzML659 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135259 2710 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797048 35065.9 429.891 7.77153 2 0.00163269 210.088 1 temp/bld_plt2_07_0_1.mzML2710 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 362 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797046 97624.1 54.8745 73.5912 5 0.0134735 183.099 1 temp/skin_10_360_FH.mzML362 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005884957 352 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797037 129790.0 54.2909 73.5912 5 0.0134735 183.099 1 temp/skin_02_120_FH.mzML352 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013654623 1033 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.797035 46367.8 159.131 3.87815 6 0.00115967 299.027 1 temp/bld_plt1_trep_09_120_T1.mzML1033 1 CCMSLIB00006675278 149 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797027 226046.0 21.7618 2.23795 2 0.000579834 259.093 1 temp/skin_07_720_UB.mzML149 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006366412 447 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.797011 30608.3 71.4282 12.1613 3 0.00354004 291.086 1 temp/skin_04_60_OF.mzML447 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013648836 1876 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.796997 156179.0 285.044 0.20674 8 6.10352e-05 295.227 1 temp/skin_11_480_OF.mzML1876 1 CCMSLIB00013647456 1875 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.796974 173044.0 286.449 2.37751 10 0.000701904 295.227 1 temp/skin_11_600_FH.mzML1875 1 CCMSLIB00010145118 1659 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796962 45914.1 260.385 0.312362 2 9.15527e-05 293.098 1 temp/bld_plt2_04_360_1.mzML1659 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2668 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796955 31345.3 416.536 6.68207 2 0.00140381 210.087 1 temp/derm_000092416.mzML2668 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000222904 110 ccms_peak/raw_data/skin_09_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796944 419977.0 16.331 0.806227 2 0.000183105 227.114 1 temp/skin_09_90_OF.mzML110 1 Massbank:PR100073 L-Carnosine|beta-Ala-His|beta-Alanyl-L-histidine|L-Ignotine ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 227.114 0.0 1.0 305-84-0 NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1 1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 3.0 Positive MASSBANK 227.114 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222904 CCMSLIB00013642479 154 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.796924 420637.0 22.6214 2.36322 5 0.000671387 284.099 1 temp/skin_01_600_UB.mzML154 1 CCMSLIB00003135932 1760 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796892 51013.3 272.95 4.33344 6 0.000793457 183.102 1 temp/skin_02_480_UB.mzML1760 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134780 2422 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796866 101409.0 383.508 2.5026 11 0.000823975 329.248 1 temp/bld_plt2_trep_09_120_T1.mzML2422 1 Spectral Match to cis-4,7,10,13,16,19-Docosahexaenoic acid from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 329.247 0.0 1.0 6217545 3.0 Positive GNPS-NIST14-MATCHES 329.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134780 CCMSLIB00013655185 947 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.796857 35369.4 147.523 2.00459 6 0.000549316 274.031 1 temp/bld_plt1_10_360_1.mzML947 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135259 2705 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796814 29241.3 428.117 6.17365 2 0.001297 210.087 1 temp/skin_07_0_FH.mzML2705 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2484 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79681 25457.2 394.256 7.9168 2 0.00166321 210.088 1 temp/bld_plt1_10_600_1.mzML2484 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006367396 341 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796807 27152.0 52.2331 13.1049 3 0.0038147 291.086 1 temp/skin_08_600_UB.mzML341 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00005757318 108 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796801 86705.0 16.0925 3.26827 3 0.000595093 182.081 1 temp/derm_000092418.mzML108 1 Massbank:PT100563 L-Tyr|(-)-alpha-Amino-p-hydroxyhydrocinnamic acid|L-2-Amino-3-p-hydroxyphenylpropanoic acid|L-Tyrosine|(S)-2-Amino-3-(4-hydroxyphenyl)propionic acid|4-Hydroxyphenylalanine|(2S)-2-amino-3-(4-hydroxyphe ESI qTof Isolated Massbank Massbank M+H 182.082 0.0 1.0 60-18-4 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) 3.0 Positive MASSBANK 182.082 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:CCMSLIB00005757318 CCMSLIB00003135932 1685 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796801 69454.2 260.733 3.00007 6 0.000549316 183.102 1 temp/skin_02_480_OF.mzML1685 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010108593 257 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796793 119928.0 39.7556 1.83746 3 0.000305176 166.086 1 temp/bld_plt2_03_60_1.mzML257 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003138670 132 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796783 45139.1 19.8579 3.19151 6 0.0010376 325.113 1 temp/skin_01_60_OF.mzML132 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 325.112 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138670 CCMSLIB00010140010 1424 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796722 39004.2 221.576 0.556703 4 0.000152588 274.092 1 temp/bld_plt2_03_60_1.mzML1424 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00005738623 1803 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796717 62446.6 276.76 0.0 6 0.0 279.232 1 temp/skin_07_120_UB.mzML1803 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010133612 1867 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796683 113658.0 284.027 42.171 2 0.0194092 460.269 1 temp/skin_11_720_UB.mzML1867 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010108593 271 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796652 121345.0 41.2816 2.84806 4 0.000473022 166.086 1 temp/bld_plt2_01_30_1.mzML271 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00006674961 1307 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796651 113447.0 204.256 82.1258 2 0.0156097 190.087 1 temp/bld_plt2_03_720_1.mzML1307 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00005738623 1801 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796649 46418.7 278.067 0.327873 7 9.15527e-05 279.232 1 temp/skin_07_360_FH.mzML1801 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010111615 193 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796647 35617.5 28.7479 0.740218 5 0.000152588 206.139 1 temp/skin_02_360_OF.mzML193 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00013651275 1572 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.796644 90362.2 239.076 3.20135 6 0.000579834 181.122 1 temp/skin_11_480_FH.mzML1572 1 CCMSLIB00005884957 359 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796643 79803.7 55.1551 73.3411 5 0.0134277 183.099 1 temp/skin_02_600_UB.mzML359 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010149160 2144 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796642 69326.4 331.608 0.813168 6 0.000488281 600.468 1 temp/skin_02_480_OF.mzML2144 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010149160 2173 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796639 70482.7 332.602 0.406584 5 0.000244141 600.468 1 temp/skin_04_360_OF.mzML2173 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135259 2965 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796638 44812.2 466.678 7.04522 2 0.0014801 210.087 1 temp/derm_000092376.mzML2965 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005736064 2124 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796631 39300.5 329.063 1.19359 8 0.000335693 281.247 1 temp/skin_08_0_UB.mzML2124 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013655185 975 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.796613 35325.1 145.41 1.22502 6 0.000335693 274.03 1 temp/derm_000092448.mzML975 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013651299 1889 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.796595 157783.0 284.623 0.132607 5 6.10352e-05 460.27 1 temp/bld_plt1_blk_02.mzML1889 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135259 3205 ccms_peak/raw_data/diphen_calcurve_500ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796592 30368.1 475.042 6.24628 2 0.00131226 210.087 1 temp/diphen_calcurve_500ngmL_1.mzML3205 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005746713 1094 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796591 87553.7 171.648 0.420144 4 0.000152588 363.18 1 temp/skin_02_90_FH.mzML1094 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010145118 1820 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79654 63061.5 288.096 0.312362 3 9.15527e-05 293.098 1 temp/bld_plt1_01_0_1.mzML1820 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 3071 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796535 29432.4 483.371 6.39154 2 0.00134277 210.087 1 temp/derm_000092421.mzML3071 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005736064 2118 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796519 59442.9 328.919 2.38718 9 0.000671387 281.248 1 temp/skin_08_480_UB.mzML2118 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003137464 2411 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796508 53483.2 386.292 2.38041 7 0.000640869 269.227 1 temp/bld_plt2_03_720_1.mzML2411 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00003136528 2446 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796493 30535.0 386.344 2.26706 8 0.000610352 269.227 1 temp/bld_plt2_08_60_1.mzML2446 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00003137464 2437 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79648 29185.7 387.103 2.15371 6 0.000579834 269.227 1 temp/bld_plt2_02_30_1.mzML2437 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00010108593 364 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796477 69698.9 56.2009 2.38869 3 0.000396729 166.086 1 temp/bld_plt2_11_360_1.mzML364 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00006679654 117 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796476 680100.0 17.3933 3.3885 4 0.000549316 162.113 1 temp/skin_02_90_FH.mzML117 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00003135259 2813 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796474 29610.2 435.847 7.04522 2 0.0014801 210.087 1 temp/skin_05_120_OF.mzML2813 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010149160 2028 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796465 64513.5 316.052 1.62634 5 0.000976562 600.469 1 temp/skin_02_30_OF.mzML2028 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010145118 1691 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796446 32737.8 263.329 0.520604 3 0.000152588 293.098 1 temp/bld_plt2_04_90_1.mzML1691 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005749721 1092 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796436 142986.0 171.155 0.504173 4 0.000183105 363.18 1 temp/skin_07_1440_OF.mzML1092 1 Massbank:PR304010 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005749721 CCMSLIB00003135259 2823 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796397 31558.1 443.473 6.82733 2 0.00143433 210.087 1 temp/skin_01_0_OF.mzML2823 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435780 204 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796395 88860.6 32.0052 2.22771 5 0.000701904 315.08 1 temp/bld_plt1_10_120_1.mzML204 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005746713 1113 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796375 114076.0 171.095 0.252086 5 9.15527e-05 363.18 1 temp/skin_04_600_OF.mzML1113 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00005774649 2195 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79637 107958.0 340.296 0.446841 5 0.00012207 273.185 1 temp/skin_10_480_UB.mzML2195 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003135259 2700 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796367 36986.8 420.895 6.7547 2 0.00141907 210.087 1 temp/derm_000092378.mzML2700 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010114338 2682 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796359 16627.4 413.379 0.920407 6 0.000244141 265.253 1 temp/skin_03_480_UB.mzML2682 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005435563 1390 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796316 67384.7 216.551 1.96978 11 0.000946045 480.278 1 temp/bld_plt1_01_600_1.mzML1390 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 480.279 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 480.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435563 CCMSLIB00003138966 1593 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796287 151426.0 243.526 3.12128 5 0.000534058 171.101 1 temp/skin_03_240_OF.mzML1593 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00000577480 2183 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796267 140238.0 337.903 8.05025 3 0.00344849 428.373 1 temp/skin_07_0_OF.mzML2183 1 Sorbitane Monooleate - Polysorbate 20 in-source fragment LC-ESI qTof Lysate PDorrestein AMelnik M+H 428.37 0.0 0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 3.0 Positive GNPS-LIBRARY 428.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H44O6 NWGKJDSIEKMTRX-UHFFFAOYSA-N NWGKJDSIEKMTRX Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577480 CCMSLIB00003139605 189 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796236 29873.0 28.6306 0.0842692 6 1.52588e-05 181.072 1 temp/bld_plt2_05_90_1.mzML189 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00010133711 1508 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796222 86709.5 233.011 0.261776 9 0.00012207 466.316 1 temp/bld_plt1_trep_10_120_T2.mzML1508 1 Glycocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 466.316 465.309 1.0 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]3C[C@H](O)[C@]12C """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""" RFDAIACWWDREDC-FRVQLJSFSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010133711 CCMSLIB00006116803 200 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796218 29775.3 30.7832 0.168538 3 3.05176e-05 181.072 1 temp/bld_plt2_04_90_1.mzML200 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116803 CCMSLIB00003136870 2245 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796207 147262.0 343.443 0.861887 10 0.000244141 283.263 1 temp/skin_03_60_OF.mzML2245 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 2265 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7962 127438.0 344.698 0.538679 10 0.000152588 283.263 1 temp/skin_11_360_OF.mzML2265 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00004680092 1248 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796148 137208.0 191.607 3.31866 3 0.00143433 432.202 1 temp/bld_plt2_09_90_1.mzML1248 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00005435562 1393 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79611 69890.9 216.972 3.24598 10 0.00161743 498.289 1 temp/bld_plt1_01_600_1.mzML1393 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 498.287 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 498.287 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435562 CCMSLIB00003135259 2536 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796077 35418.5 405.672 7.33575 2 0.00154114 210.088 1 temp/bld_plt1_03_360_1.mzML2536 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000209586 971 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796073 491941.0 150.349 1.50697 6 0.000259399 172.133 1 temp/skin_02_720_FH.mzML971 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00003135932 1771 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79607 53061.2 270.15 3.83343 6 0.000701904 183.102 1 temp/skin_05_90_UB.mzML1771 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2684 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796061 34156.3 428.47 8.27995 2 0.0017395 210.088 1 temp/bld_plt1_02_0_1.mzML2684 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136025 2013 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796058 38602.4 313.666 2.90834 3 0.00088501 304.3 1 temp/skin_08_120_FH.mzML2013 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010145118 1650 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796057 42916.6 257.837 0.312362 2 9.15527e-05 293.098 1 temp/bld_plt2_05_0_1.mzML1650 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005883946 448 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796043 24113.0 69.2894 64.7262 3 0.0132751 205.084 1 temp/skin_04_120_FH.mzML448 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003135259 2738 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.796035 31606.0 425.473 6.46417 2 0.00135803 210.087 1 temp/skin_05_0_OF.mzML2738 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642870 1544 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.796018 47843.3 237.623 3.03284 6 0.000549316 181.122 1 temp/skin_09_600_OF.mzML1544 1 CCMSLIB00005738623 2932 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795945 26425.6 468.348 1.2022 5 0.000335693 279.232 1 temp/bld_plt2_10_720_1.mzML2932 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013647550 2247 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.795944 98657.3 346.15 0.275487 4 9.15527e-05 332.331 1 temp/skin_09_0_FH.mzML2247 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00013655151 419 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.795921 43495.7 63.9418 2.20679 6 0.000518799 235.093 1 temp/bld_plt1_09_360_1.mzML419 1 CCMSLIB00003135932 1713 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795897 47967.3 268.915 3.91676 6 0.000717163 183.102 1 temp/skin_01_60_UB.mzML1713 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010111615 196 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795874 75057.3 29.343 0.222066 6 4.57764e-05 206.139 1 temp/skin_07_60_UB.mzML196 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00006679780 189 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795826 23800.1 29.0435 0.0842692 4 1.52588e-05 181.072 1 temp/bld_plt2_09_720_1.mzML189 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00000221217 459 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795823 38863.7 71.4911 2.20164 4 0.000640869 291.086 1 temp/skin_05_60_FH.mzML459 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013642479 151 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.795814 897626.0 22.2932 2.7929 5 0.000793457 284.099 1 temp/skin_03_720_OF.mzML151 1 CCMSLIB00013647550 2171 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.795808 108626.0 345.781 2.29572 4 0.000762939 332.332 1 temp/bld_plt1_03_360_1.mzML2171 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00000567955 2356 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795721 43042.9 364.775 1.41061 7 0.000396729 281.247 1 temp/skin_10_600_UB.mzML2356 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005731255 2339 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795718 57549.4 372.315 3.36375 7 0.000946045 281.248 1 temp/bld_plt2_trep_07_120_T2.mzML2339 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135932 1955 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795713 47846.9 301.374 3.25008 6 0.000595093 183.102 1 temp/skin_04_240_FH.mzML1955 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435780 208 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795681 67862.9 31.584 3.48685 5 0.00109863 315.08 1 temp/bld_plt1_trep_09_120_T2.mzML208 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010145118 1373 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79566 54111.2 214.214 1.24945 3 0.000366211 293.098 1 temp/bld_plt2_08_0_1.mzML1373 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2752 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79566 35815.3 433.277 7.26312 2 0.00152588 210.088 1 temp/skin_08_60_FH.mzML2752 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642479 151 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79566 814605.0 22.5357 2.7929 5 0.000793457 284.099 1 temp/skin_01_60_UB.mzML151 1 CCMSLIB00005765733 931 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79565 26470.1 142.984 1.51064 3 0.000320435 212.118 1 temp/bld_plt1_05_240_1.mzML931 1 Massbank:LU084502 1,3-Diphenylguanidine|1,2-diphenylguanidine ESI Hybrid FT Isolated Massbank Massbank M+H 212.118 0.0 1.0 102-06-7 N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) 3.0 Positive MASSBANK 212.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H13N3 OWRCNXZUPFZXOS-UHFFFAOYSA-N OWRCNXZUPFZXOS Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765733 CCMSLIB00003135932 1873 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795643 54756.3 288.351 4.08343 6 0.000747681 183.102 1 temp/skin_05_600_FH.mzML1873 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003137325 1765 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795636 26050.3 276.677 23.0518 5 0.00473022 205.195 1 temp/bld_plt2_09_30_1.mzML1765 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.2 222.198 1.0 515695 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 3.0 Positive GNPS-NIST14-MATCHES 205.2 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:CCMSLIB00003137325 CCMSLIB00013651275 1579 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79562 77504.6 240.834 2.94861 6 0.000534058 181.122 1 temp/skin_05_0_FH.mzML1579 1 CCMSLIB00005731255 1920 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795604 48986.2 301.024 2.27867 7 0.000640869 281.248 1 temp/derm_000092383.mzML1920 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.795594 527034.0 22.6224 3.65225 4 0.0010376 284.099 1 temp/skin_03_30_UB.mzML153 1 CCMSLIB00010149160 2167 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795591 62831.8 334.291 0.50823 6 0.000305176 600.468 1 temp/skin_05_0_OF.mzML2167 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003136765 2230 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795555 123213.0 344.866 0.0 10 0.0 283.263 1 temp/skin_05_30_FH.mzML2230 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135259 2662 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795544 34888.3 423.107 7.55364 2 0.00158691 210.088 1 temp/bld_plt1_10_120_1.mzML2662 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2637 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795538 29189.1 423.803 7.40838 2 0.0015564 210.088 1 temp/bld_plt1_10_0_1.mzML2637 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1657 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795529 83333.2 256.752 4.33344 6 0.000793457 183.102 1 temp/skin_02_480_UB.mzML1657 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003137500 3296 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795523 62055.2 523.74 0.660997 10 0.000244141 369.352 1 temp/bld_plt2_10_30_1.mzML3296 1 Spectral Match to Cholesterol from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.352 386.355 1.0 57885 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 369.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137500 CCMSLIB00005731255 1901 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795522 121101.0 290.314 2.49569 9 0.000701904 281.248 1 temp/skin_11_720_FH.mzML1901 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005436240 108 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79551 139600.0 15.9079 1.7553 2 0.000640869 365.106 1 temp/skin_03_720_FH.mzML108 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135259 2925 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795508 32410.2 435.067 6.46417 2 0.00135803 210.087 1 temp/diphen_calcurve_25ngmL_2_3.mzML2925 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005883630 141 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795508 62600.3 21.4502 1.80539 4 0.000305176 169.036 1 temp/bld_plt1_03_90_1.mzML141 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010111615 160 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795507 109588.0 23.7525 0.888262 6 0.000183105 206.139 1 temp/skin_04_720_FH.mzML160 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00010149160 2176 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795506 77809.1 331.389 2.03292 6 0.0012207 600.467 1 temp/skin_03_720_OF.mzML2176 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005435514 1471 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795495 846670.0 224.594 0.816877 17 0.000366211 448.306 1 temp/derm_000092424.mzML1471 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00003137464 2458 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795484 44444.3 389.663 2.04035 6 0.000549316 269.227 1 temp/bld_plt1_09_120_1.mzML2458 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00005776271 2200 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795481 149965.0 338.121 0.446841 6 0.00012207 273.185 1 temp/skin_03_720_UB.mzML2200 1 Massbank:AU281706 17-alpha-Estradiol|Alfatradiol|(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 57-91-0 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-SFFUCWETSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776271 CCMSLIB00013643816 1153 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79546 171838.0 181.554 1.84526 5 0.000518799 281.153 1 temp/skin_09_1440_UB.mzML1153 1 CCMSLIB00005733471 2364 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795448 31498.8 366.311 0.976573 5 0.000274658 281.247 1 temp/skin_04_0_FH.mzML2364 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00013645344 1549 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.795448 89815.4 238.109 84.0843 6 0.0152283 181.122 1 temp/skin_03_30_UB.mzML1549 1 CCMSLIB00013655151 603 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.795436 31014.3 95.0781 2.46641 5 0.000579834 235.093 1 temp/bld_plt1_02_480_1.mzML603 1 CCMSLIB00006367396 340 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795435 22072.1 52.3302 14.2581 3 0.00415039 291.086 1 temp/skin_05_1440_UB.mzML340 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003135259 2735 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795406 31027.9 429.033 7.11785 2 0.00149536 210.087 1 temp/skin_08_240_FH.mzML2735 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 2007 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795404 40816.9 306.031 4.16677 6 0.000762939 183.102 1 temp/skin_11_720_FH.mzML2007 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1867 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795383 46389.9 288.888 3.75009 6 0.000686646 183.102 1 temp/skin_04_120_FH.mzML1867 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655151 430 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.795373 36273.8 65.7289 2.53132 5 0.000595093 235.093 1 temp/bld_plt1_03_360_1.mzML430 1 CCMSLIB00003138672 135 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795342 161738.0 20.0859 4.4917 4 0.000732422 163.06 1 temp/skin_08_30_OF.mzML135 1 Spectral Match to D-(+)-Mannose from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 163.061 0.0 1.0 3458284 3.0 Positive GNPS-NIST14-MATCHES 163.061 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138672 CCMSLIB00010135642 1686 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79532 154258.0 258.113 0.338842 9 0.000152588 450.321 1 temp/derm_000092452.mzML1686 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00010129864 2065 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795301 63744.1 314.676 1.18423 4 0.000488281 412.322 1 temp/skin_11_120_OF.mzML2065 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003136025 2025 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795283 50037.2 316.508 3.51006 3 0.00106812 304.3 1 temp/skin_01_240_FH.mzML2025 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005884957 360 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795271 130545.0 54.3612 73.3411 5 0.0134277 183.099 1 temp/skin_11_0_FH.mzML360 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003138670 133 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795264 45143.5 19.7225 2.3467 5 0.000762939 325.113 1 temp/skin_01_720_UB.mzML133 1 Spectral Match to Lactulose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 325.112 342.116 1.0 4618182 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138670 CCMSLIB00010145054 213 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795256 26461.8 33.3945 0.358835 4 6.10352e-05 170.092 1 temp/bld_plt1_01_60_1.mzML213 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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 CCMSLIB00003135259 3056 ccms_peak/raw_data/skin_blank_23.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795246 22499.2 457.254 6.17365 2 0.001297 210.087 1 temp/skin_blank_23.mzML3056 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005464034 151 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795227 51294.3 22.3734 1.20419 6 0.000183105 152.057 1 temp/skin_09_1440_UB.mzML151 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00005738623 1777 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795209 33455.4 277.542 0.0 5 0.0 279.232 1 temp/skin_10_360_UB.mzML1777 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 1820 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795192 77046.1 277.357 0.109291 5 3.05176e-05 279.232 1 temp/skin_03_600_UB.mzML1820 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010114338 2460 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795184 22450.2 390.732 0.230102 7 6.10352e-05 265.253 1 temp/bld_plt1_10_600_1.mzML2460 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135259 2670 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795167 37140.4 422.29 7.04522 2 0.0014801 210.087 1 temp/derm_000092421.mzML2670 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010114338 2637 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795165 29010.9 414.259 1.72576 7 0.000457764 265.253 1 temp/skin_01_720_FH.mzML2637 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005884957 355 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795146 91626.1 54.8978 72.6744 5 0.0133057 183.099 1 temp/skin_10_720_FH.mzML355 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010129864 2057 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795143 54413.2 316.738 0.888169 4 0.000366211 412.321 1 temp/skin_03_240_FH.mzML2057 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00010145118 101 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795141 159284.0 15.1473 0.937087 4 0.000274658 293.098 1 temp/bld_plt2_08_60_1.mzML101 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005731255 1871 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795136 59282.4 291.975 1.3021 7 0.000366211 281.247 1 temp/skin_08_30_FH.mzML1871 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013647456 1501 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.795135 193891.0 229.382 1.44718 10 0.000427246 295.227 1 temp/skin_03_120_OF.mzML1501 1 CCMSLIB00006679654 118 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795131 525959.0 17.5766 2.72962 4 0.000442505 162.112 1 temp/skin_02_600_FH.mzML118 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00003135259 2777 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795123 34260.1 430.406 6.68207 2 0.00140381 210.087 1 temp/skin_04_90_FH.mzML2777 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013645245 157 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.795104 610768.0 22.7942 3.43741 4 0.000976562 284.099 1 temp/skin_03_480_UB.mzML157 1 CCMSLIB00000221217 499 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795099 28384.9 76.1256 2.83068 3 0.000823975 291.086 1 temp/skin_03_1440_FH.mzML499 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003136025 2062 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795082 69716.0 315.246 3.30949 3 0.00100708 304.3 1 temp/skin_04_480_FH.mzML2062 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00006679595 300 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795063 48443.2 46.4409 0.926961 2 0.000167847 181.072 1 temp/bld_plt2_03_120_1.mzML300 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00000841613 1562 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795059 28503.6 237.826 1.98539 2 0.00038147 192.138 1 temp/skin_07_360_UB.mzML1562 1 MassbankEU:SM822301 DEET|N,N-diethyl-3-methylbenzamide ESI LC-ESI-QFT Isolated Massbank EU Massbank [M+H]+ 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC(C)=CC=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANKEU 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000841613 CCMSLIB00006681690 123 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795047 24319.0 18.4595 0.086647 4 1.52588e-05 176.103 1 temp/derm_000092374.mzML123 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00005738623 1781 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795044 24590.8 276.995 0.0 4 0.0 279.232 1 temp/skin_08_60_UB.mzML1781 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000223091 470 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.795022 34081.4 73.6603 2.72584 4 0.000793457 291.086 1 temp/skin_02_600_FH.mzML470 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013654764 1301 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.795013 120200.0 200.66 7.93954 2 0.00192261 242.154 1 temp/skin_04_720_FH.mzML1301 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00003135259 2702 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794993 31898.5 423.715 6.24628 2 0.00131226 210.087 1 temp/skin_07_90_UB.mzML2702 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 1992 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794975 42786.6 312.485 0.765038 5 0.000213623 279.232 1 temp/bld_plt1_01_720_1.mzML1992 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1894 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794974 33674.7 292.984 4.66678 6 0.000854492 183.102 1 temp/skin_09_480_OF.mzML1894 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2474 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794952 22940.9 395.935 0.546456 5 0.000152588 279.232 1 temp/bld_plt2_08_09_1.mzML2474 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.794942 417793.0 22.6995 7.94905 3 0.0022583 284.099 1 temp/skin_04_600_OF.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00000223091 512 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794916 27134.9 80.8507 2.72584 4 0.000793457 291.086 1 temp/skin_10_60_FH.mzML512 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00006679780 193 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794905 33974.2 30.2403 0.337077 4 6.10352e-05 181.072 1 temp/bld_plt1_09_1440_1.mzML193 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00010125664 2261 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794889 54707.2 346.406 1.26556 8 0.000335693 265.253 1 temp/skin_02_1440_UB.mzML2261 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00003136870 2678 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794874 65530.1 414.473 0.754151 9 0.000213623 283.263 1 temp/skin_04_30_FH.mzML2678 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 2186 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79487 51142.4 344.112 0.215472 8 6.10352e-05 283.263 1 temp/skin_07_60_FH.mzML2186 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2706 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794847 33193.0 418.467 6.5368 2 0.00137329 210.087 1 temp/derm_000092375.mzML2706 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2864 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794834 32587.8 426.138 6.31891 2 0.00132751 210.087 1 temp/diphen_calcurve_500ngmL_2_1.mzML2864 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2879 ccms_peak/raw_data/diphen_calcurve_50ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794831 30331.2 428.444 6.46417 2 0.00135803 210.087 1 temp/diphen_calcurve_50ngmL_1.mzML2879 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000209586 977 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794819 241619.0 150.011 0.265936 6 4.57764e-05 172.133 1 temp/skin_11_90_UB.mzML977 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00006680054 1470 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794795 1185210.0 224.439 0.458108 18 0.000213623 466.316 1 temp/derm_000092424.mzML1470 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038723 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680054 CCMSLIB00003135259 2811 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79479 37699.9 430.705 7.6989 2 0.00161743 210.088 1 temp/skin_11_240_FH.mzML2811 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006367396 463 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79478 26709.8 73.4272 13.2097 3 0.00384521 291.086 1 temp/skin_02_120_UB.mzML463 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00000567955 1915 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794776 62113.4 292.956 1.95315 8 0.000549316 281.248 1 temp/skin_05_600_UB.mzML1915 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013655151 321 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.794747 34922.8 49.0758 2.66113 5 0.00062561 235.093 1 temp/bld_plt1_trep_09_120_T2.mzML321 1 CCMSLIB00005774649 2245 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79473 81466.4 340.516 0.781972 5 0.000213623 273.185 1 temp/skin_03_1440_UB.mzML2245 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00005465665 1473 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794687 206529.0 234.087 0.328653 10 0.000152588 464.283 1 temp/derm_000092379.mzML1473 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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 1.0 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=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""" 1.0 Positive BILELIB19 464.283 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:CCMSLIB00005465665 CCMSLIB00003136615 1599 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794663 107834.0 253.328 1.20262 12 0.000427246 355.263 1 temp/bld_plt2_03_720_1.mzML1599 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 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00013654764 1300 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.794663 148474.0 200.408 7.62448 2 0.00184631 242.154 1 temp/bld_plt2_09_240_1.mzML1300 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00005774520 1309 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794652 153396.0 205.053 32.278 2 0.00830078 257.173 1 temp/bld_plt2_08_360_1.mzML1309 1 Massbank:AU207605 Pheniramine-N-oxide|AC1L5BY1|N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine oxide ESI qTof Isolated Massbank Massbank M+H 257.165 0.0 1.0 12656-98-3 C[N+](C)(CCC(c1ccccc1)c2ccccn2)[O-] 1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 3.0 Positive MASSBANK 257.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OBBDJQMNZLQVAZ-UHFFFAOYSA-N OBBDJQMNZLQVAZ Organoheterocyclic compounds Pyridines and derivatives Pheniramines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774520 CCMSLIB00013651275 1563 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.794617 53183.6 240.734 2.44313 6 0.000442505 181.122 1 temp/skin_05_90_FH.mzML1563 1 CCMSLIB00003136870 2222 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794596 96549.0 343.892 0.323208 10 9.15527e-05 283.263 1 temp/skin_10_120_OF.mzML2222 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1830 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794587 44538.6 286.083 3.58342 6 0.000656128 183.102 1 temp/skin_07_120_OF.mzML1830 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005774649 2183 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794573 87986.8 340.307 0.335131 5 9.15527e-05 273.185 1 temp/skin_10_60_UB.mzML2183 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00006581639 2582 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794532 243620.0 413.514 1.5083 14 0.000427246 283.263 1 temp/bld_plt1_trep_07_120_T3.mzML2582 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00005738623 2034 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794532 60513.4 317.819 0.327873 7 9.15527e-05 279.232 1 temp/skin_01_240_FH.mzML2034 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006367396 480 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794528 26284.2 75.4342 13.6291 3 0.00396729 291.086 1 temp/skin_02_0_OF.mzML480 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.794528 362055.0 22.738 6.12292 3 0.0017395 284.099 1 temp/skin_09_90_FH.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013645245 149 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.794527 1317450.0 21.9343 3.75967 4 0.00106812 284.099 1 temp/skin_03_600_FH.mzML149 1 CCMSLIB00003135259 2946 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794522 43341.0 466.811 6.82733 2 0.00143433 210.087 1 temp/derm_000092384.mzML2946 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006679595 371 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794504 82596.4 56.1448 0.421346 2 7.62939e-05 181.072 1 temp/skin_09_720_UB.mzML371 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00000209586 951 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794504 379932.0 150.364 1.41833 6 0.000244141 172.133 1 temp/skin_09_1440_UB.mzML951 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00003135259 2810 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794479 40362.4 433.878 6.46417 2 0.00135803 210.087 1 temp/skin_03_120_UB.mzML2810 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1786 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794461 54907.6 272.554 4.33344 6 0.000793457 183.102 1 temp/skin_03_600_FH.mzML1786 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000221217 659 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794443 37805.9 102.224 2.83068 3 0.000823975 291.086 1 temp/skin_03_90_OF.mzML659 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135932 975 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794431 82797.5 150.527 3.08341 5 0.000564575 183.102 1 temp/skin_05_90_FH.mzML975 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005736064 1886 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79443 87386.3 291.824 1.41061 9 0.000396729 281.247 1 temp/skin_04_120_FH.mzML1886 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00000222459 443 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794426 36533.5 68.7029 68.5945 4 0.0140686 205.084 1 temp/skin_07_720_OF.mzML443 1 Massbank:PB006082 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000222459 CCMSLIB00013654623 1035 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.794395 36563.0 159.569 3.67404 5 0.00109863 299.027 1 temp/bld_plt2_03_120_1.mzML1035 1 CCMSLIB00003135932 1897 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794378 54509.0 286.748 4.41677 6 0.000808716 183.102 1 temp/skin_11_30_FH.mzML1897 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 2301 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794377 80324.9 354.544 1.95315 7 0.000549316 281.248 1 temp/skin_11_360_UB.mzML2301 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013654764 1316 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.794327 106541.0 201.71 8.12858 2 0.00196838 242.154 1 temp/skin_05_1440_FH.mzML1316 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00005884957 305 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794319 97743.7 47.0812 72.6744 5 0.0133057 183.099 1 temp/skin_08_0_FH.mzML305 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135932 1878 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794314 30765.0 292.818 3.16674 6 0.000579834 183.102 1 temp/skin_02_60_OF.mzML1878 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642870 1557 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.794309 82573.4 236.594 2.61161 6 0.000473022 181.122 1 temp/skin_05_240_OF.mzML1557 1 CCMSLIB00003060632 1036 ccms_peak/raw_data/skin_blank_11.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794302 34459.8 153.069 0.112598 2 3.05176e-05 271.032 1 temp/skin_blank_11.mzML1036 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00005736064 2156 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794271 54603.7 328.945 2.06165 9 0.000579834 281.248 1 temp/skin_03_600_OF.mzML2156 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003135259 2911 ccms_peak/raw_data/diphen_calcurve_blk_8.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794267 27214.0 431.617 6.31891 2 0.00132751 210.087 1 temp/diphen_calcurve_blk_8.mzML2911 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1704 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794233 76678.1 257.178 4.41677 6 0.000808716 183.102 1 temp/skin_11_480_UB.mzML1704 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00004680092 1230 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794229 203617.0 191.428 3.10683 4 0.00134277 432.202 1 temp/bld_plt2_trep_07_120_T2.mzML1230 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00010149160 2165 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794188 40398.1 329.623 0.609876 5 0.000366211 600.468 1 temp/skin_03_90_UB.mzML2165 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00000567955 2127 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794185 44097.0 327.393 1.95315 8 0.000549316 281.248 1 temp/skin_04_720_UB.mzML2127 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010118560 1182 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794184 20432.7 179.213 1.04892 4 0.000198364 189.112 1 temp/derm_000092449.mzML1182 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010118560 CCMSLIB00010140010 1416 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79418 31483.5 219.151 1.00207 4 0.000274658 274.092 1 temp/bld_plt2_02_120_1.mzML1416 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.794177 837753.0 22.5722 3.11516 4 0.00088501 284.099 1 temp/skin_03_600_UB.mzML155 1 CCMSLIB00003136870 2621 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794155 257378.0 414.655 0.754151 10 0.000213623 283.263 1 temp/bld_plt2_03_60_1.mzML2621 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013644959 956 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.794095 49935.6 148.245 2.70333 4 0.000854492 316.09 1 temp/bld_plt1_03_480_1.mzML956 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00010145118 1552 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794093 30329.4 240.771 0.416483 2 0.00012207 293.098 1 temp/bld_plt2_03_240_1.mzML1552 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010149160 2123 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794081 54886.7 333.628 2.23621 5 0.00134277 600.467 1 temp/skin_01_90_UB.mzML2123 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005883947 445 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794068 48739.4 68.262 64.4286 5 0.0132141 205.084 1 temp/skin_03_600_FH.mzML445 1 D-TRYPTOPHAN - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883947 CCMSLIB00006678727 737 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794063 35944.7 112.306 0.0782149 2 1.52588e-05 195.088 1 temp/bld_plt1_trep_09_120_T2.mzML737 1 CAFFEINE ESI Orbitrap isolated MoNA MoNA:MoNA037382 M+H 195.088 0.0 1.0 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""" 3.0 positive MONA 195.088 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678727 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794057 234970.0 16.1921 1.67172 2 0.000610352 365.106 1 temp/skin_02_720_FH.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00006366412 502 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794056 28019.4 79.376 13.3146 3 0.00387573 291.086 1 temp/skin_04_0_OF.mzML502 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00000567923 2569 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794046 51266.0 398.678 1.73613 9 0.000488281 281.247 1 temp/skin_02_60_UB.mzML2569 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005435812 728 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794034 19937.6 112.454 4.45827 2 0.000869751 195.088 1 temp/bld_plt1_trep_07_120_T3.mzML728 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00013651275 1560 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.794004 65960.1 240.098 2.86436 6 0.000518799 181.122 1 temp/skin_07_720_UB.mzML1560 1 CCMSLIB00005731255 1897 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.794001 90208.2 292.039 1.73613 8 0.000488281 281.247 1 temp/skin_08_720_OF.mzML1897 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003137464 2462 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793993 36047.9 386.993 2.15371 7 0.000579834 269.227 1 temp/bld_plt2_01_30_1.mzML2462 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00013643520 1299 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.793932 340532.0 199.168 11.2209 5 0.00335693 299.165 1 temp/skin_05_480_UB.mzML1299 1 CCMSLIB00003135932 1661 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79391 55555.6 258.291 4.08343 6 0.000747681 183.102 1 temp/skin_02_360_OF.mzML1661 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010150325 2410 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793907 131650.0 373.604 0.467623 7 0.000152588 326.306 1 temp/skin_10_1440_FH.mzML2410 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00013645245 148 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.793893 531834.0 21.9462 2.57806 4 0.000732422 284.099 1 temp/skin_08_720_FH.mzML148 1 CCMSLIB00003135259 2854 ccms_peak/raw_data/skin_blank_12.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793867 29559.4 426.699 7.48101 2 0.00157166 210.088 1 temp/skin_blank_12.mzML2854 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2775 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793844 32477.3 429.877 6.60944 2 0.00138855 210.087 1 temp/skin_07_240_UB.mzML2775 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000209586 993 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793835 273606.0 149.848 1.32968 6 0.000228882 172.133 1 temp/skin_11_0_FH.mzML993 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00013654764 1316 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.793829 89427.6 201.04 7.18339 2 0.0017395 242.154 1 temp/skin_11_1440_FH.mzML1316 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00005736064 1911 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793829 113402.0 291.263 2.92972 9 0.000823975 281.248 1 temp/skin_09_360_FH.mzML1911 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003136025 2157 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793821 50300.7 327.49 2.80805 3 0.000854492 304.3 1 temp/skin_11_60_OF.mzML2157 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010125870 2637 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793772 37127.5 417.46 1.02765 5 0.000274658 267.268 1 temp/derm_000092372.mzML2637 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00003060632 985 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793761 39206.1 154.624 0.112598 2 3.05176e-05 271.032 1 temp/bld_plt1_07_1440_1.mzML985 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00003135932 1874 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793756 69463.6 285.526 4.33344 6 0.000793457 183.102 1 temp/skin_03_720_OF.mzML1874 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1644 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793749 92046.7 253.764 3.75009 6 0.000686646 183.102 1 temp/skin_04_240_FH.mzML1644 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1754 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793716 56078.5 269.109 3.75009 6 0.000686646 183.102 1 temp/skin_03_30_UB.mzML1754 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793659 147301.0 16.1123 1.50454 2 0.000549316 365.106 1 temp/skin_07_720_FH.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013654623 1064 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.793657 29395.1 157.707 4.28638 5 0.00128174 299.027 1 temp/bld_plt2_trep_07_120_T1.mzML1064 1 CCMSLIB00013642479 157 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.793634 934856.0 22.8353 2.7929 5 0.000793457 284.099 1 temp/skin_11_600_FH.mzML157 1 CCMSLIB00005738623 1800 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793607 54267.0 276.938 0.109291 4 3.05176e-05 279.232 1 temp/skin_04_720_UB.mzML1800 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642144 151 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79359 581789.0 22.2615 6.23034 3 0.00177002 284.099 1 temp/skin_10_1440_UB.mzML151 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00005435595 1500 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793586 124110.0 233.583 1.31461 9 0.000610352 464.283 1 temp/derm_000092383.mzML1500 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00006679126 1164 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793568 161845.0 182.996 0.554559 3 9.15527e-05 165.091 1 temp/skin_07_1440_UB.mzML1164 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00010144920 1824 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793552 25133.2 283.531 0.191753 3 6.10352e-05 318.3 1 temp/skin_09_360_UB.mzML1824 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00013645245 158 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.793543 1019360.0 23.0082 3.43741 5 0.000976562 284.099 1 temp/skin_03_360_OF.mzML158 1 CCMSLIB00003138424 2028 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793541 42527.6 312.607 29.8867 3 0.00909424 304.3 1 temp/skin_05_90_FH.mzML2028 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013645344 1529 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.793527 79120.0 236.535 83.7473 5 0.0151672 181.122 1 temp/skin_10_0_OF.mzML1529 1 CCMSLIB00003135259 2590 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793517 37620.6 414.837 7.40838 2 0.0015564 210.088 1 temp/bld_plt1_11_600_1.mzML2590 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2805 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793509 38002.3 433.99 6.7547 2 0.00141907 210.087 1 temp/skin_05_600_UB.mzML2805 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.793497 472092.0 22.654 3.43741 4 0.000976562 284.099 1 temp/skin_05_240_FH.mzML152 1 CCMSLIB00003135932 919 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793493 101926.0 143.367 3.33341 6 0.000610352 183.102 1 temp/skin_01_120_FH.mzML919 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010139965 1513 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793491 54946.8 233.636 0.657306 8 0.000305176 464.283 1 temp/derm_000092417.mzML1513 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 464.283 499.297 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" BHTRKEVKTKCXOH-LBSADWJPSA-N 3.0 Positive MCE-DRUG 464.283 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:CCMSLIB00010139965 CCMSLIB00006367396 506 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793474 42747.4 77.9204 13.6291 3 0.00396729 291.086 1 temp/skin_03_240_UB.mzML506 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00010152594 2274 ccms_peak/raw_data/skin_blank_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793455 52433.7 338.457 0.10932 2 3.05176e-05 279.159 1 temp/skin_blank_05.mzML2274 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006679126 1203 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793451 194678.0 183.813 1.01669 3 0.000167847 165.091 1 temp/skin_09_90_OF_20200811221253.mzML1203 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00010145118 233 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793433 46716.9 35.7234 0.624725 2 0.000183105 293.098 1 temp/skin_07_0_UB.mzML233 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135796 1003 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793427 32403.5 154.765 0.675586 3 0.000183105 271.032 1 temp/bld_plt1_05_600_1.mzML1003 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003139675 133 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793405 30135.1 19.6445 2.25283 5 0.000732422 325.113 1 temp/skin_04_360_FH.mzML133 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 1.0 57501 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139675 CCMSLIB00013654764 1297 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.793381 155393.0 201.093 7.43544 2 0.00180054 242.154 1 temp/bld_plt2_04_360_1.mzML1297 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00006116799 195 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793377 28744.1 30.1227 0.0 5 0.0 181.072 1 temp/bld_plt2_04_720_1.mzML195 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116799 CCMSLIB00010149160 2156 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793337 62122.2 331.142 1.82963 5 0.00109863 600.469 1 temp/skin_05_720_OF.mzML2156 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135259 2764 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793331 53052.3 441.793 7.19048 2 0.00151062 210.088 1 temp/bld_plt2_09_480_1.mzML2764 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013647550 2238 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.793304 119673.0 344.064 1.65292 4 0.000549316 332.331 1 temp/skin_11_60_FH.mzML2238 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00010145118 1385 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793304 49223.1 213.426 0.728845 3 0.000213623 293.098 1 temp/bld_plt2_03_240_1.mzML1385 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005733471 2331 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793291 35370.9 365.256 1.51911 5 0.000427246 281.247 1 temp/skin_07_120_OF.mzML2331 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00006679303 209 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793265 19360.8 31.8761 3.95325 3 0.000640869 162.113 1 temp/bld_plt2_02_30_1.mzML209 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA038485 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679303 CCMSLIB00003135932 1760 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793248 48915.0 272.826 4.58345 6 0.000839233 183.102 1 temp/skin_08_1440_FH.mzML1760 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 1958 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793237 32126.8 312.257 0.765038 7 0.000213623 279.232 1 temp/bld_plt1_11_600_1.mzML1958 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679960 2259 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793232 209937.0 343.29 0.861887 12 0.000244141 283.263 1 temp/skin_11_480_UB.mzML2259 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013643816 1169 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.793206 154808.0 181.876 3.25633 5 0.000915527 281.154 1 temp/skin_08_360_UB.mzML1169 1 CCMSLIB00003135796 1010 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79319 35232.8 153.485 0.337793 3 9.15527e-05 271.032 1 temp/derm_000092384.mzML1010 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013645099 1144 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.793185 66071.4 177.976 1.0572 6 0.000793457 375.262 2 temp/skin_10_120_OF.mzML1144 1 CCMSLIB00006679126 1173 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793184 178034.0 183.492 1.01669 3 0.000167847 165.091 1 temp/skin_01_1440_UB.mzML1173 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00006366412 503 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793181 36619.1 77.1656 13.3146 3 0.00387573 291.086 1 temp/skin_05_120_UB.mzML503 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00000567955 2299 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793177 88402.1 350.668 1.95315 7 0.000549316 281.248 1 temp/skin_01_600_OF.mzML2299 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.793177 1199680.0 22.7171 3.97451 4 0.00112915 284.099 1 temp/skin_07_360_UB.mzML156 1 CCMSLIB00006367396 498 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793162 44071.2 77.8912 12.371 3 0.00360107 291.086 1 temp/skin_05_60_UB.mzML498 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013655151 415 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.793161 32428.5 63.486 2.40151 5 0.000564575 235.093 1 temp/bld_plt1_10_600_1.mzML415 1 CCMSLIB00000209572 987 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79316 357102.0 150.377 0.620517 6 0.000106812 172.133 1 temp/skin_03_30_FH.mzML987 1 Massbank:EA256104 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209572 CCMSLIB00013643305 1281 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79316 37380.0 195.166 1.17003 7 0.000396729 339.076 1 temp/derm_000092448.mzML1281 1 CCMSLIB00003135932 1882 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793151 30212.5 292.809 5.00012 6 0.000915527 183.102 1 temp/skin_02_360_OF.mzML1882 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006674961 1322 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.793149 122740.0 205.314 81.6442 2 0.0155182 190.087 1 temp/bld_plt2_02_720_1.mzML1322 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00003138966 1578 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79308 137372.0 242.892 1.60523 6 0.000274658 171.102 1 temp/skin_08_720_UB.mzML1578 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00005883946 513 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79302 30944.7 78.7273 64.4286 3 0.0132141 205.084 1 temp/skin_11_360_UB.mzML513 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003139945 1608 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792982 66826.4 253.117 2.94324 10 0.00109863 373.274 1 temp/bld_plt1_10_120_1.mzML1608 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00003137206 131 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792979 50333.9 19.2518 0.169471 5 6.10352e-05 360.15 1 temp/skin_02_90_UB.mzML131 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Piel, Dittmann Data deposited by eriche M+NH4 360.15 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.15 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:CCMSLIB00003137206 CCMSLIB00003135932 697 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792978 244638.0 109.446 3.50009 5 0.000640869 183.102 1 temp/skin_10_30_UB.mzML697 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642322 1836 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792976 29862.1 287.012 27.7409 7 0.00769043 277.216 1 temp/skin_02_0_UB.mzML1836 1 CCMSLIB00010114338 2692 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792964 20315.7 414.756 1.03546 6 0.000274658 265.253 1 temp/skin_05_480_UB.mzML2692 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005731255 2106 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792943 33679.9 329.013 1.08508 7 0.000305176 281.247 1 temp/skin_02_480_FH.mzML2106 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010139970 1539 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79293 87075.9 233.065 0.442932 7 0.000213623 482.294 1 temp/derm_000092455.mzML1539 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 482.293 499.297 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" BHTRKEVKTKCXOH-LBSADWJPSA-N 3.0 Positive MCE-DRUG 482.293 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:CCMSLIB00010139970 CCMSLIB00005738623 2243 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792924 205082.0 342.481 0.109291 9 3.05176e-05 279.232 1 temp/skin_11_480_FH.mzML2243 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642144 153 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792923 510031.0 22.6682 7.19711 3 0.00204468 284.099 1 temp/skin_04_720_FH.mzML153 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00000567955 2790 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792918 33177.0 446.536 2.49569 6 0.000701904 281.248 1 temp/bld_plt2_08_09_1.mzML2790 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010139965 1512 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792915 109780.0 233.566 0.131461 8 6.10352e-05 464.283 1 temp/derm_000092415.mzML1512 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 464.283 499.297 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" BHTRKEVKTKCXOH-LBSADWJPSA-N 3.0 Positive MCE-DRUG 464.283 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:CCMSLIB00010139965 CCMSLIB00005884958 854 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792894 192485.0 134.594 85.1757 5 0.0155945 183.102 1 temp/skin_04_30_OF.mzML854 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00004694538 433 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792884 37680.6 66.4269 63.3126 4 0.0129852 205.084 1 temp/skin_03_360_FH.mzML433 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00000209586 976 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792875 486403.0 150.198 0.886453 6 0.000152588 172.133 1 temp/skin_03_90_OF.mzML976 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00000567955 2136 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792873 49147.7 328.202 2.49569 8 0.000701904 281.248 1 temp/skin_04_720_FH.mzML2136 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792838 693371.0 22.852 7.73421 3 0.00219727 284.099 1 temp/skin_03_720_UB.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135259 2715 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792838 37815.3 428.4 6.46417 2 0.00135803 210.087 1 temp/skin_01_0_UB.mzML2715 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006366412 521 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792834 31903.4 78.9639 10.9033 3 0.00317383 291.087 1 temp/skin_07_360_UB.mzML521 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005435514 1437 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792807 190915.0 223.761 0.340365 15 0.000152588 448.306 1 temp/derm_000092453.mzML1437 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00005774520 1317 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792773 195838.0 203.93 32.278 2 0.00830078 257.173 1 temp/bld_plt2_03_120_1.mzML1317 1 Massbank:AU207605 Pheniramine-N-oxide|AC1L5BY1|N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine oxide ESI qTof Isolated Massbank Massbank M+H 257.165 0.0 1.0 12656-98-3 C[N+](C)(CCC(c1ccccc1)c2ccccn2)[O-] 1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 3.0 Positive MASSBANK 257.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OBBDJQMNZLQVAZ-UHFFFAOYSA-N OBBDJQMNZLQVAZ Organoheterocyclic compounds Pyridines and derivatives Pheniramines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774520 CCMSLIB00006679780 198 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792772 26694.1 30.4746 0.0 4 0.0 181.072 1 temp/bld_plt1_trep_07_120_T3.mzML198 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00003135259 2765 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792762 35854.2 430.538 6.60944 3 0.00138855 210.087 1 temp/skin_10_360_OF.mzML2765 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 1073 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792733 65808.1 163.757 85.8425 5 0.0157166 183.102 1 temp/derm_000092432.mzML1073 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2810 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792731 38047.1 435.63 5.73786 2 0.00120544 210.087 1 temp/skin_03_30_FH.mzML2810 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642144 151 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792729 474485.0 22.32 6.98227 3 0.00198364 284.099 1 temp/skin_10_720_FH.mzML151 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013643520 1153 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792729 370163.0 181.196 12.445 5 0.00372314 299.164 1 temp/skin_01_90_OF.mzML1153 1 CCMSLIB00003136870 2276 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792722 38766.5 348.124 1.18509 8 0.000335693 283.263 1 temp/skin_11_120_FH.mzML2276 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1939 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792708 36761.3 301.141 4.33344 6 0.000793457 183.102 1 temp/skin_02_0_FH.mzML1939 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000221371 101 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792698 301498.0 15.1672 3.45606 4 0.000518799 150.112 1 temp/derm_000092417.mzML101 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010114338 2189 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792694 57345.4 345.778 1.72576 8 0.000457764 265.253 1 temp/skin_08_90_FH.mzML2189 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013645927 1848 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792692 94621.1 286.581 0.20674 7 6.10352e-05 295.227 1 temp/skin_02_60_FH.mzML1848 1 CCMSLIB00003060632 1016 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792687 23492.8 154.663 0.562988 2 0.000152588 271.032 1 temp/bld_plt2_05_360_1.mzML1016 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00005884957 960 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792684 93431.6 148.777 85.4258 5 0.0156403 183.102 1 temp/derm_000092430.mzML960 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643520 1311 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792677 223262.0 200.355 11.5269 5 0.00344849 299.164 1 temp/skin_03_240_OF.mzML1311 1 CCMSLIB00013642738 2237 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79266 214234.0 343.163 4.22414 4 0.00140381 332.332 1 temp/skin_09_360_OF.mzML2237 1 CCMSLIB00005738623 2612 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792632 47284.3 415.872 0.109291 5 3.05176e-05 279.232 1 temp/bld_plt1_01_60_1.mzML2612 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2902 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792622 37626.5 458.88 6.68207 2 0.00140381 210.087 1 temp/derm_000092430.mzML2902 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138556 2386 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792622 39753.5 365.546 2.64231 3 0.000793457 300.29 1 temp/skin_11_60_UB.mzML2386 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00003135259 2766 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792612 41109.8 430.169 6.60944 2 0.00138855 210.087 1 temp/skin_10_360_FH.mzML2766 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 2674 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792601 29247.4 424.123 2.60419 7 0.000732422 281.248 1 temp/bld_plt1_01_360_1.mzML2674 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136956 1804 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7926 102576.0 288.93 3.85857 2 0.0022583 585.271 1 temp/bld_plt1_10_0_1.mzML1804 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00006679780 189 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792565 32904.1 29.1246 0.421346 4 7.62939e-05 181.072 1 temp/bld_plt1_09_360_1.mzML189 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00013642870 1527 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792547 47257.6 235.979 2.44312 6 0.000442505 181.122 1 temp/skin_10_240_UB.mzML1527 1 CCMSLIB00013645344 1544 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79253 60222.8 237.167 84.0001 6 0.015213 181.122 1 temp/skin_05_360_FH.mzML1544 1 CCMSLIB00003136956 2722 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79252 71909.7 432.361 3.23286 2 0.00189209 585.271 1 temp/bld_plt2_03_120_1.mzML2722 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00000209586 966 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792519 190422.0 149.996 0.797808 6 0.000137329 172.133 1 temp/skin_02_1440_OF.mzML966 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00000567955 2365 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792518 64514.7 362.28 2.06165 6 0.000579834 281.248 1 temp/skin_03_600_FH.mzML2365 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013642479 153 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792483 895149.0 22.6307 2.2558 5 0.000640869 284.099 1 temp/skin_10_480_OF.mzML153 1 CCMSLIB00000567955 1897 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792469 166579.0 291.244 1.62762 9 0.000457764 281.247 1 temp/skin_04_90_FH.mzML1897 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013645927 1838 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792441 90619.7 286.552 0.20674 7 6.10352e-05 295.227 1 temp/skin_08_240_UB.mzML1838 1 CCMSLIB00003135932 1681 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792418 48721.6 256.05 4.75012 6 0.000869751 183.102 1 temp/skin_09_30_FH.mzML1681 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 2279 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792414 70458.3 353.002 1.19359 6 0.000335693 281.247 1 temp/skin_10_600_OF.mzML2279 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000221217 347 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792398 28638.5 53.0392 3.6694 3 0.00106812 291.086 1 temp/skin_01_480_OF.mzML347 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013647550 2255 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792374 220087.0 344.322 0.367316 4 0.00012207 332.331 1 temp/skin_11_120_OF.mzML2255 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00010114338 2688 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792348 26966.9 412.536 1.72576 7 0.000457764 265.253 1 temp/skin_03_360_UB.mzML2688 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013654623 1050 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792345 35480.6 160.326 3.57198 5 0.00106812 299.027 1 temp/bld_plt2_02_120_1.mzML1050 1 CCMSLIB00003135259 2872 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792341 47703.1 451.091 6.60944 2 0.00138855 210.087 1 temp/derm_000092453.mzML2872 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1190 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792338 223035.0 182.087 3.47342 6 0.000976562 281.154 1 temp/skin_11_60_UB.mzML1190 1 CCMSLIB00003135259 2578 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792329 36846.8 411.716 8.861 2 0.00186157 210.088 1 temp/bld_plt2_10_720_1.mzML2578 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1358 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792325 80782.4 208.199 3.25008 6 0.000595093 183.102 1 temp/skin_09_90_FH.mzML1358 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1149 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792325 420079.0 180.542 12.955 5 0.00387573 299.164 1 temp/skin_01_240_UB.mzML1149 1 CCMSLIB00005746713 1115 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792303 124720.0 171.002 1.42849 4 0.000518799 363.181 1 temp/skin_05_360_OF.mzML1115 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003136870 2215 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792288 95300.8 343.36 0.430943 8 0.00012207 283.263 1 temp/skin_10_30_UB.mzML2215 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013647180 1760 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792258 104757.0 267.275 0.416322 8 0.00012207 293.211 1 temp/skin_11_480_OF.mzML1760 1 CCMSLIB00005436240 113 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792235 117902.0 16.6865 2.3404 3 0.000854492 365.106 1 temp/skin_02_120_FH.mzML113 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005436240 113 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792198 137981.0 16.7604 3.34343 2 0.0012207 365.106 1 temp/skin_08_720_UB.mzML113 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135932 1793 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792194 53606.7 271.508 3.66676 6 0.000671387 183.102 1 temp/skin_11_90_FH.mzML1793 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000221715 311 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792176 29982.2 47.0918 5.7508 4 0.00100708 175.119 1 temp/skin_03_600_FH.mzML311 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00003135259 2792 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792165 43304.1 443.152 8.35258 2 0.00175476 210.088 1 temp/bld_plt2_11_360_1.mzML2792 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1859 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792161 33816.5 289.112 3.33341 6 0.000610352 183.102 1 temp/skin_08_0_FH.mzML1859 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2780 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79215 35760.9 432.218 7.33575 2 0.00154114 210.088 1 temp/skin_09_600_FH.mzML2780 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2645 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792143 37126.3 423.476 6.7547 2 0.00141907 210.087 1 temp/bld_plt1_02_480_1.mzML2645 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1882 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792137 81917.9 286.146 4.16677 6 0.000762939 183.102 1 temp/skin_03_480_OF.mzML1882 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1312 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792136 205970.0 199.358 12.751 5 0.0038147 299.164 1 temp/skin_11_0_OF.mzML1312 1 CCMSLIB00003135932 1763 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792132 42717.9 273.905 3.66676 6 0.000671387 183.102 1 temp/skin_10_720_FH.mzML1763 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679595 402 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792127 76290.0 63.0475 1.17977 2 0.000213623 181.072 1 temp/bld_plt2_04_0_1.mzML402 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00010145118 1541 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792106 39328.9 244.125 0.104121 2 3.05176e-05 293.098 1 temp/bld_plt1_trep_07_120_T3.mzML1541 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000223091 482 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792098 30558.8 74.7154 2.93552 4 0.000854492 291.086 1 temp/skin_05_90_FH.mzML482 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013649036 1476 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.792071 124943.0 229.583 0.41348 9 0.00012207 295.226 1 temp/skin_07_90_OF.mzML1476 1 CCMSLIB00003135932 1689 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792063 89801.3 256.929 3.33341 6 0.000610352 183.102 1 temp/skin_03_600_OF.mzML1689 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2864 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79206 38155.2 439.186 7.9168 2 0.00166321 210.088 1 temp/skin_11_30_FH.mzML2864 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138721 1737 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792051 55420.2 275.386 2.56251 10 0.000915527 357.279 1 temp/bld_plt1_02_60_1.mzML1737 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-2H2O 357.278 0.0 1.0 474259 3.0 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138721 CCMSLIB00010133244 115 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792045 205726.0 17.0461 0.519185 6 0.00012207 235.119 1 temp/skin_09_0_UB.mzML115 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005463880 1691 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792043 139929.0 263.799 1.28125 11 0.000457764 357.279 1 temp/derm_000092451.mzML1691 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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) 1.0 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00003135932 1633 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79203 105174.0 252.997 4.0001 6 0.000732422 183.102 1 temp/skin_08_60_OF.mzML1633 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010114338 2249 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792017 158601.0 345.075 0.805356 8 0.000213623 265.253 1 temp/skin_08_360_FH.mzML2249 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003139085 138 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792016 44188.8 20.3815 2.37261 6 0.000854492 360.15 1 temp/skin_11_360_FH.mzML138 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00003135259 2776 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792014 37764.9 435.498 5.5926 2 0.00117493 210.087 1 temp/skin_08_0_OF.mzML2776 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2230 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.792 65983.4 345.437 0.107736 9 3.05176e-05 283.263 1 temp/skin_04_480_OF.mzML2230 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010152594 2161 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791992 132902.0 340.088 0.655918 3 0.000183105 279.159 1 temp/skin_07_60_FH.mzML2161 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013642479 156 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791984 1475040.0 22.7607 3.00774 5 0.000854492 284.099 1 temp/skin_03_480_OF.mzML156 1 CCMSLIB00010149160 2134 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791979 65629.0 334.087 0.304938 5 0.000183105 600.468 1 temp/skin_01_600_FH.mzML2134 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135259 2901 ccms_peak/raw_data/derm_blk_01_20200812121519.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791968 48711.4 431.372 6.17365 2 0.001297 210.087 1 temp/derm_blk_01_20200812121519.mzML2901 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003139005 238 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791963 61825.5 35.8829 1.17977 4 0.000213623 181.072 1 temp/skin_05_240_FH.mzML238 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00005884957 351 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791957 89418.2 54.2786 72.5077 5 0.0132751 183.099 1 temp/skin_02_600_FH.mzML351 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643816 1207 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791954 309158.0 181.447 3.79906 6 0.00106812 281.154 1 temp/skin_11_480_UB.mzML1207 1 CCMSLIB00003135932 1632 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79195 74323.9 252.441 2.66673 6 0.000488281 183.101 1 temp/skin_09_240_OF.mzML1632 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010152594 2134 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79188 47291.1 339.561 5.79394 2 0.00161743 279.157 1 temp/bld_plt1_02_0_1.mzML2134 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013643816 1168 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791872 172111.0 181.555 3.03924 6 0.000854492 281.154 1 temp/skin_10_480_FH.mzML1168 1 CCMSLIB00000567955 2218 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791872 114487.0 353.164 2.17016 7 560.481 281.248 3 temp/bld_plt1_08_30_1.mzML2218 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643520 1168 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791869 784242.0 180.672 12.241 6 0.00366211 299.164 1 temp/skin_05_600_FH.mzML1168 1 CCMSLIB00013642144 153 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791855 463784.0 22.5989 6.98227 3 0.00198364 284.099 1 temp/skin_04_1440_UB.mzML153 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135932 965 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791823 102005.0 149.959 2.5834 5 0.000473022 183.101 1 temp/skin_04_240_OF.mzML965 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654436 2266 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791816 193469.0 345.204 42.4267 3 0.0140991 332.331 1 temp/skin_11_30_OF.mzML2266 1 CCMSLIB00000567955 2086 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791815 31241.7 326.762 2.49569 7 0.000701904 281.248 1 temp/skin_08_30_UB.mzML2086 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651275 1537 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79178 35519.0 240.418 2.1904 6 0.000396729 181.122 1 temp/skin_02_0_UB.mzML1537 1 CCMSLIB00003139994 142 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791764 80769.6 21.4165 9.30194 4 0.00169373 182.081 1 temp/derm_000092454.mzML142 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Karin Data deposited by aaksenov M+H 182.083 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139994 CCMSLIB00006680109 1321 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791746 63241.2 206.463 0.336081 9 0.00012207 363.217 1 temp/bld_plt1_04_60_1.mzML1321 1 CORTISOL ESI Orbitrap isolated MoNA MoNA:MoNA038622 M+H 363.217 0.0 1.0 C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@](C(=O)CO)([C@@]4(C)C[C@@H]([C@@H]31)O)O """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680109 CCMSLIB00010145118 1477 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791734 46839.6 230.008 1.45769 2 0.000427246 293.098 1 temp/bld_plt2_01_480_1.mzML1477 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2752 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791721 38632.3 431.488 7.19048 3 0.00151062 210.088 1 temp/skin_10_600_FH.mzML2752 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791719 603433.0 22.4861 7.62679 3 0.00216675 284.099 1 temp/skin_10_360_FH.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013655185 959 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791715 46773.3 147.911 2.45005 7 0.000671387 274.031 1 temp/bld_plt1_01_600_1.mzML959 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013642479 153 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791693 646905.0 22.0033 2.04096 5 0.000579834 284.099 1 temp/skin_10_480_UB.mzML153 1 CCMSLIB00003135259 2692 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791693 39212.9 429.554 7.84417 2 0.00164795 210.088 1 temp/bld_plt2_04_720_1.mzML2692 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2946 ccms_peak/raw_data/derm_condition1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791675 56886.8 437.687 5.95575 2 0.00125122 210.087 1 temp/derm_condition1.mzML2946 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000577480 2169 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791668 168535.0 336.86 8.12149 3 0.003479 428.373 1 temp/skin_07_240_OF.mzML2169 1 Sorbitane Monooleate - Polysorbate 20 in-source fragment LC-ESI qTof Lysate PDorrestein AMelnik M+H 428.37 0.0 0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 3.0 Positive GNPS-LIBRARY 428.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H44O6 NWGKJDSIEKMTRX-UHFFFAOYSA-N NWGKJDSIEKMTRX Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577480 CCMSLIB00006367396 521 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791659 34920.4 80.0385 12.6855 3 0.00369263 291.086 1 temp/skin_07_120_UB.mzML521 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003136870 2218 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79165 88727.3 343.421 0.215472 9 6.10352e-05 283.263 1 temp/skin_04_120_FH.mzML2218 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005884957 351 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79162 94944.7 54.868 72.6744 5 0.0133057 183.099 1 temp/skin_07_0_FH.mzML351 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2465 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791595 34314.5 393.899 7.04522 2 0.0014801 210.087 1 temp/bld_plt1_10_1440_1.mzML2465 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006363238 730 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791578 90631.4 113.128 11.8103 2 0.00230408 195.088 1 temp/skin_03_360_FH.mzML730 1 Caffeine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 195.09 194.08 1.0 O=C1C2=C(N=CN2C)N(C(=O)N1C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1.0 Positive BMDMS-NP 195.09 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:CCMSLIB00006363238 CCMSLIB00006678666 376 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791559 41088.3 56.7808 1.19037 3 0.000244141 205.097 1 temp/derm_000092384.mzML376 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00003135932 1980 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791556 37225.0 302.748 3.66676 6 0.000671387 183.102 1 temp/skin_04_360_OF.mzML1980 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642144 151 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79153 607355.0 22.307 7.30453 3 0.0020752 284.099 1 temp/skin_10_0_UB.mzML151 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00006709940 1929 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791525 67326.6 308.864 2.62003 2 0.000762939 291.196 1 temp/bld_plt1_02_480_1.mzML1929 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00003136870 2244 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791519 105094.0 344.015 0.215472 9 6.10352e-05 283.263 1 temp/skin_05_480_UB.mzML2244 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000567923 2064 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7915 47796.3 325.779 2.82121 8 0.000793457 281.248 1 temp/bld_plt2_02_720_1.mzML2064 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006679654 120 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791493 453700.0 17.6159 2.07075 4 0.000335693 162.112 1 temp/skin_01_1440_OF.mzML120 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00003135259 2713 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791492 42574.7 427.928 7.19048 2 0.00151062 210.088 1 temp/bld_plt2_01_30_1.mzML2713 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1682 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791484 59970.6 257.97 4.41677 6 0.000808716 183.102 1 temp/skin_09_360_OF.mzML1682 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005883946 434 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791454 37095.9 67.0049 64.2798 4 0.0131836 205.084 1 temp/skin_08_720_OF.mzML434 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00010133612 1849 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791449 52535.7 285.218 42.9667 2 0.0197754 460.269 1 temp/skin_04_30_FH.mzML1849 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1927 ccms_peak/raw_data/condition_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791444 64805.5 282.73 42.5688 2 0.0195923 460.269 1 temp/condition_04.mzML1927 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013642479 152 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791416 558612.0 22.5565 2.68548 5 0.000762939 284.099 1 temp/skin_11_90_FH.mzML152 1 CCMSLIB00013655151 309 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791406 48438.7 47.8146 1.88226 5 0.000442505 235.092 1 temp/bld_plt1_01_360_1.mzML309 1 CCMSLIB00013642479 158 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791393 543182.0 23.1726 3.11515 5 0.00088501 284.099 1 temp/skin_10_30_UB.mzML158 1 CCMSLIB00003135259 2746 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791375 40775.5 428.083 7.11785 2 0.00149536 210.087 1 temp/skin_07_720_OF.mzML2746 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1652 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791365 76644.3 253.739 4.50011 6 0.000823975 183.102 1 temp/skin_05_90_OF.mzML1652 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1695 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791351 54573.3 257.229 4.0001 6 0.000732422 183.102 1 temp/skin_09_600_FH.mzML1695 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005883162 1326 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791317 40932.9 206.162 0.0840202 9 3.05176e-05 363.217 1 temp/bld_plt1_05_600_1.mzML1326 1 CORTISOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 363.217 0.0 1.0 50-23-7 [H][C@@]12CC[C@@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1 1.0 Positive GNPS-LIBRARY 363.217 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883162 CCMSLIB00005883947 462 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791305 29973.8 70.9547 63.5358 5 0.013031 205.084 1 temp/skin_09_0_OF.mzML462 1 D-TRYPTOPHAN - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883947 CCMSLIB00003135259 2787 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791301 30654.6 435.368 7.9168 2 0.00166321 210.088 1 temp/skin_10_30_UB.mzML2787 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654623 1033 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791292 33574.3 159.17 3.26581 5 0.000976562 299.027 1 temp/bld_plt2_03_60_1.mzML1033 1 CCMSLIB00000424785 294 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791279 82742.8 45.9774 5.98315 2 0.00108337 181.072 1 temp/bld_plt1_10_360_1.mzML294 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00006679654 107 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791273 1241750.0 15.818 3.20025 4 0.000518799 162.113 1 temp/skin_02_60_FH.mzML107 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791273 655451.0 16.7521 0.0 6 0.0 235.119 1 temp/skin_05_600_UB.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005731255 2103 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791267 39657.1 326.711 2.92972 8 0.000823975 281.248 1 temp/skin_07_600_OF.mzML2103 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00006678966 104 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791256 160972.0 15.682 0.827643 5 0.000213623 258.11 1 temp/derm_000092422.mzML104 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00010114338 2243 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791252 51708.9 343.217 1.15051 7 0.000305176 265.253 1 temp/skin_04_600_FH.mzML2243 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010145118 91 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791245 73349.0 13.851 1.14533 3 0.000335693 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML91 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2614 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791229 25672.9 410.938 8.49785 3 0.00178528 210.088 1 temp/bld_plt2_11_240_1.mzML2614 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138966 1557 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791181 112046.0 242.847 2.67538 6 0.000457764 171.102 1 temp/skin_09_90_UB.mzML1557 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135259 2791 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791171 37214.1 435.223 7.19048 2 0.00151062 210.088 1 temp/skin_10_600_UB.mzML2791 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2240 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791163 81288.3 344.079 0.646415 10 0.000183105 283.263 1 temp/skin_07_240_UB.mzML2240 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010133244 112 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791128 653217.0 16.6594 0.454287 6 0.000106812 235.119 1 temp/skin_08_600_UB.mzML112 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013642144 156 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791126 439351.0 22.6172 7.41195 3 0.00210571 284.099 1 temp/skin_01_600_OF.mzML156 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003136025 1977 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791114 65642.8 313.708 2.4069 3 0.000732422 304.3 1 temp/bld_plt1_08_600_1.mzML1977 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00000567955 1864 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791102 52650.8 291.502 1.62762 8 0.000457764 281.247 1 temp/skin_04_0_OF.mzML1864 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136025 2011 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791076 19330.0 315.929 3.2092 3 0.000976562 304.3 1 temp/bld_plt2_08_1440_1.mzML2011 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010114338 2254 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791058 52652.0 346.668 1.61071 8 0.000427246 265.253 1 temp/skin_03_0_FH.mzML2254 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013654763 1358 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791049 57891.2 213.647 1.12129 2 0.000305176 272.165 1 temp/bld_plt1_10_360_1.mzML1358 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003135932 2013 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791036 38785.9 307.175 3.41675 6 0.00062561 183.102 1 temp/skin_03_600_OF.mzML2013 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645624 2503 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791025 124174.0 394.832 0.0932786 10 6.10352e-05 654.332 1 temp/derm_000092447.mzML2503 1 CCMSLIB00006367396 316 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791021 27319.7 47.9332 13.2097 3 0.00384521 291.086 1 temp/skin_03_360_FH.mzML316 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791017 195922.0 21.5238 1.7668 2 0.000457764 259.092 1 temp/skin_04_30_FH.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013645344 1547 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.791015 57883.9 236.737 83.8316 5 0.0151825 181.122 1 temp/skin_05_1440_FH.mzML1547 1 CCMSLIB00010145118 1105 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.791011 40302.6 166.584 1.14533 2 0.000335693 293.098 1 temp/bld_plt1_blk_05.mzML1105 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1889 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790998 48738.6 286.69 4.08343 6 0.000747681 183.102 1 temp/skin_11_30_OF.mzML1889 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013647183 1981 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790967 42033.2 303.557 0.980574 8 0.000305176 311.222 1 temp/skin_04_0_UB.mzML1981 1 CCMSLIB00005884958 280 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790944 84128.9 43.8077 73.9245 5 0.0135345 183.1 1 temp/skin_04_60_OF.mzML280 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00000577480 2157 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790943 237121.0 338.475 7.90777 2 0.00338745 428.373 1 temp/skin_07_0_FH.mzML2157 1 Sorbitane Monooleate - Polysorbate 20 in-source fragment LC-ESI qTof Lysate PDorrestein AMelnik M+H 428.37 0.0 0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 3.0 Positive GNPS-LIBRARY 428.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H44O6 NWGKJDSIEKMTRX-UHFFFAOYSA-N NWGKJDSIEKMTRX Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577480 CCMSLIB00010141355 2131 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790931 66807.8 326.678 0.196151 2 6.10352e-05 311.164 1 temp/skin_10_360_FH.mzML2131 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00003135259 2933 ccms_peak/raw_data/diphen_calcurve_100ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790931 33923.4 437.149 6.68207 2 0.00140381 210.087 1 temp/diphen_calcurve_100ngmL_1.mzML2933 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138424 2021 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790921 60401.6 314.614 29.2849 3 0.00891113 304.3 1 temp/skin_04_30_UB.mzML2021 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135932 1717 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790917 38299.0 268.534 3.33341 6 0.000610352 183.102 1 temp/skin_08_240_OF.mzML1717 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005883630 140 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790907 211801.0 21.0055 1.35404 5 0.000228882 169.036 1 temp/bld_plt2_03_720_1.mzML140 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00010110548 313 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790894 39638.8 47.5949 1.56236 3 0.000320435 205.097 1 temp/derm_000092447.mzML313 1 D-Tryptophan CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 205.097 0.0 1.0 NC(Cc1c[nH]c2ccccc12)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""" 3.0 Positive BERKELEY-LAB 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00010110548 CCMSLIB00006366743 284 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790894 47230.5 43.8062 12.2662 4 0.00357056 291.086 1 temp/skin_01_60_UB.mzML284 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00003135932 1770 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790892 51134.6 271.753 3.83343 6 0.000701904 183.102 1 temp/skin_07_120_UB.mzML1770 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010145118 1514 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790879 31546.1 233.48 0.104121 3 3.05176e-05 293.098 1 temp/bld_plt2_trep_10_120_T2.mzML1514 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013655151 221 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790839 56515.1 33.713 2.46641 5 0.000579834 235.093 1 temp/bld_plt2_03_240_1.mzML221 1 CCMSLIB00006679960 2236 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790812 87177.3 344.023 0.430943 10 0.00012207 283.263 1 temp/skin_09_720_OF.mzML2236 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013654623 1024 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790805 29131.6 158.769 3.36787 4 0.00100708 299.027 1 temp/bld_plt1_07_120_1.mzML1024 1 CCMSLIB00005766542 1667 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790779 124762.0 252.054 8.52901 3 0.00238037 279.093 1 temp/skin_11_0_FH.mzML1667 1 Massbank:LU130903 Sulfamethazine|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide ESI Hybrid FT Isolated Massbank Massbank M+H 279.091 0.0 1.0 57-68-1 CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 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) 3.0 Positive MASSBANK 279.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14N4O2S ASWVTGNCAZCNNR-UHFFFAOYSA-N ASWVTGNCAZCNNR Benzenoids Benzene and substituted derivatives Benzenesulfonamides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005766542 CCMSLIB00010142215 128 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790779 27667.0 19.2348 1.3263 3 0.000305176 230.096 1 temp/bld_plt2_01_480_1.mzML128 1 ERGOTHIONEINE ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 230.096 229.089 1.0 C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C(=O)[O-] """InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1""" SSISHJJTAXXQAX-ZETCQYMHSA-N 3.0 Positive MCE-DRUG 230.096 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SSISHJJTAXXQAX-ZETCQYMHSA-N SSISHJJTAXXQAX Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010142215 CCMSLIB00005435564 1410 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790776 97596.8 215.464 2.90476 11 0.00134277 462.267 1 temp/derm_000092422.mzML1410 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00010149160 2166 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790769 62477.4 332.572 0.609876 5 0.000366211 600.469 1 temp/skin_03_240_OF.mzML2166 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013643520 1282 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790764 202738.0 199.117 12.445 5 0.00372314 299.164 1 temp/skin_02_480_UB.mzML1282 1 CCMSLIB00003138424 2160 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790763 62679.1 326.531 29.0843 3 0.0088501 304.3 1 temp/skin_11_90_FH.mzML2160 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005731255 1918 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790721 42458.4 292.959 1.73613 7 0.000488281 281.247 1 temp/skin_03_60_OF.mzML1918 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135932 1793 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790714 39881.0 278.741 3.25008 6 0.000595093 183.102 1 temp/skin_02_1440_FH.mzML1793 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 2031 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79071 50961.7 307.209 5.00012 6 0.000915527 183.102 1 temp/skin_11_480_UB.mzML2031 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790709 412159.0 22.8526 4.08193 3 0.00115967 284.099 1 temp/skin_02_90_OF.mzML156 1 CCMSLIB00013643520 1275 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790699 177535.0 199.576 12.547 5 0.00375366 299.164 1 temp/skin_02_90_FH.mzML1275 1 CCMSLIB00003135259 2771 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790666 31448.8 428.267 7.6989 2 0.00161743 210.088 1 temp/skin_09_90_OF_20200811221253.mzML2771 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00004680092 1232 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790659 178970.0 191.76 2.68317 3 0.00115967 432.202 1 temp/bld_plt1_09_120_1.mzML1232 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013655151 317 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790652 27414.8 48.5261 1.81736 5 0.000427246 235.092 1 temp/bld_plt2_05_90_1.mzML317 1 CCMSLIB00003135932 1844 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790637 47047.3 286.243 3.75009 6 0.000686646 183.102 1 temp/skin_10_600_OF.mzML1844 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2204 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790633 69121.0 345.422 0.538679 9 0.000152588 283.263 1 temp/skin_01_90_OF.mzML2204 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005465665 1522 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790618 149635.0 234.105 0.394383 9 0.000183105 464.283 1 temp/derm_000092418.mzML1522 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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 1.0 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=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""" 1.0 Positive BILELIB19 464.283 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:CCMSLIB00005465665 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790601 642422.0 23.0157 7.30453 3 0.0020752 284.099 1 temp/skin_11_480_OF.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00005884957 177 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7906 104311.0 26.7083 85.1757 5 0.0155945 183.102 1 temp/skin_05_1440_UB.mzML177 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643520 1277 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790584 187414.0 199.804 12.241 5 0.00366211 299.164 1 temp/skin_07_120_OF.mzML1277 1 CCMSLIB00006679780 197 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790579 28787.1 29.7426 0.252808 4 4.57764e-05 181.072 1 temp/bld_plt2_02_30_1.mzML197 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00003135259 2776 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790558 48907.1 435.336 7.48101 2 0.00157166 210.088 1 temp/bld_plt2_09_240_1.mzML2776 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010102043 401 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790553 18389.4 61.5232 1.20953 4 0.000274658 227.079 1 temp/bld_plt2_08_60_1.mzML401 1 tryptophan CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 227.079 204.09 1.0 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 Positive BERKELEY-LAB 227.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00010102043 CCMSLIB00003135259 2810 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790544 35733.6 442.295 5.15681 2 0.00108337 210.087 1 temp/skin_07_30_UB.mzML2810 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010125664 2235 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790535 42946.0 346.352 0.690305 8 0.000183105 265.253 1 temp/skin_07_60_UB.mzML2235 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013655151 123 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790525 44086.2 18.7461 2.98566 5 0.000701904 235.093 1 temp/bld_plt2_trep_07_120_T1.mzML123 1 CCMSLIB00003136765 2166 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7905 77419.3 342.47 1.93925 10 0.000549316 283.264 1 temp/bld_plt2_03_120_1.mzML2166 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013654764 1287 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790485 65901.9 200.988 6.99436 2 0.00169373 242.154 1 temp/bld_plt2_03_720_1.mzML1287 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00006679960 2225 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790475 69205.0 344.889 1.07736 10 0.000305176 283.263 1 temp/skin_09_60_FH.mzML2225 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003135932 1667 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790474 66144.1 256.488 3.66676 6 0.000671387 183.102 1 temp/skin_11_60_FH.mzML1667 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005436240 111 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790467 120915.0 16.4351 2.00606 2 0.000732422 365.106 1 temp/skin_01_480_FH.mzML111 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013654623 1025 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790463 43943.7 159.573 3.67404 6 0.00109863 299.027 1 temp/bld_plt2_10_30_1.mzML1025 1 CCMSLIB00005776271 2219 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790463 78699.1 338.506 0.335131 5 9.15527e-05 273.185 1 temp/skin_03_720_OF.mzML2219 1 Massbank:AU281706 17-alpha-Estradiol|Alfatradiol|(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 57-91-0 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-SFFUCWETSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776271 CCMSLIB00010149160 2170 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79043 73740.7 331.721 2.54115 6 0.00152588 600.467 1 temp/skin_03_120_OF.mzML2170 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135932 718 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790429 341473.0 109.632 2.91674 5 0.000534058 183.102 1 temp/skin_03_360_OF.mzML718 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645344 1517 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790429 55580.2 237.113 84.5056 5 0.0153046 181.122 1 temp/skin_10_90_UB.mzML1517 1 CCMSLIB00013647776 1867 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790415 98054.4 294.384 2.96603 7 0.000762939 257.226 1 temp/bld_plt2_07_480_1.mzML1867 1 CCMSLIB00003135932 1780 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790415 46484.6 272.776 3.33341 6 0.000610352 183.102 1 temp/skin_03_60_FH.mzML1780 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1282 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79041 193426.0 199.818 12.241 5 0.00366211 299.164 1 temp/skin_02_1440_FH.mzML1282 1 CCMSLIB00010140010 1410 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790399 35006.8 221.689 0.556703 4 0.000152588 274.092 1 temp/bld_plt1_03_90_1.mzML1410 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00013655151 418 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790396 38176.5 64.7177 2.46641 5 0.000579834 235.093 1 temp/bld_plt1_07_1440_1.mzML418 1 CCMSLIB00005746713 1110 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790372 108132.0 171.376 0.420144 4 0.000152588 363.18 1 temp/skin_03_240_FH.mzML1110 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00013651275 1550 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790368 39565.1 240.412 2.27464 6 0.000411987 181.122 1 temp/skin_07_90_UB.mzML1550 1 CCMSLIB00013655151 614 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790358 29749.1 94.4836 2.59622 5 0.000610352 235.093 1 temp/bld_plt1_08_30_1.mzML614 1 CCMSLIB00000567955 2876 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790349 23713.9 459.025 3.03823 6 0.000854492 281.248 1 temp/bld_plt2_04_720_1.mzML2876 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136870 2170 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790332 120607.0 344.116 2.15472 9 0.000610352 283.264 1 temp/bld_plt1_09_1440_1.mzML2170 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013642144 146 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790328 760092.0 21.835 6.66002 3 0.00189209 284.099 1 temp/skin_03_1440_OF.mzML146 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013643520 1157 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790311 381491.0 180.475 12.445 5 0.00372314 299.164 1 temp/skin_02_120_OF.mzML1157 1 CCMSLIB00010140010 1427 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790308 42189.7 222.57 0.0 4 0.0 274.092 1 temp/bld_plt1_03_480_1.mzML1427 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00005435780 300 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790288 35676.2 46.0575 2.80885 3 0.00088501 315.08 1 temp/bld_plt1_09_60_1.mzML300 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006116803 201 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790282 19995.9 30.1693 0.337077 4 6.10352e-05 181.072 1 temp/bld_plt1_11_120_1.mzML201 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116803 CCMSLIB00003135932 1687 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790281 66523.6 257.765 3.66676 6 0.000671387 183.102 1 temp/skin_03_240_OF.mzML1687 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1290 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790281 195273.0 199.796 12.037 5 0.00360107 299.164 1 temp/skin_07_360_FH.mzML1290 1 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790264 418113.0 22.6327 2.90032 3 0.000823975 284.099 1 temp/skin_07_360_OF.mzML155 1 CCMSLIB00013650559 1864 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790247 63553.3 288.608 1.0337 8 0.000305176 295.227 1 temp/skin_10_1440_UB.mzML1864 1 CCMSLIB00010149160 2152 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790246 96216.9 331.105 1.21975 6 0.000732422 600.467 1 temp/skin_03_240_FH.mzML2152 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003137499 110 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790208 47470.8 16.8055 3.01688 5 0.000549316 182.082 1 temp/bld_plt2_blk_02.mzML110 1 Spectral Match to L-Tyrosine from NIST14 ESI QQQ Isolated Data from Rob Knight Data deposited by amelnik M+H 182.081 181.074 1.0 60184 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O InChI=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)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 182.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00003137499 CCMSLIB00006447395 99 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790204 114475.0 14.7784 9.72542 6 0.00190735 196.118 1 temp/skin_01_480_OF.mzML99 1 6-(methylamino)hexane-1,2,3,4,5-pentaol ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 196.12 195.111 1.0 OCC(O)C(O)C(O)C(O)CNC InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3 1.0 Positive BMDMS-NP 196.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H17NO5 MBBZMMPHUWSWHV-UHFFFAOYSA-N MBBZMMPHUWSWHV Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006447395 CCMSLIB00003136870 2198 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790202 142480.0 344.444 1.72377 10 0.000488281 283.263 1 temp/bld_plt2_trep_09_120_T3.mzML2198 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790169 578934.0 22.5364 7.51937 3 0.00213623 284.099 1 temp/skin_10_120_FH.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003138966 1174 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790156 55246.2 180.888 1.15933 5 0.000198364 171.102 1 temp/bld_plt1_09_360_1.mzML1174 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135932 1736 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790154 43569.4 269.921 3.83343 6 0.000701904 183.102 1 temp/skin_01_720_UB.mzML1736 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2217 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790139 94182.1 342.974 1.29283 10 0.000366211 283.263 1 temp/skin_10_240_FH.mzML2217 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.79012 570392.0 22.4399 7.19711 3 0.00204468 284.099 1 temp/skin_04_600_UB.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00010145118 1378 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79012 40142.5 213.007 0.0 3 0.0 293.098 1 temp/bld_plt2_09_240_1.mzML1378 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003134732 2383 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790112 54570.8 364.593 2.43906 4 0.000732422 300.29 1 temp/skin_11_240_UB.mzML2383 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 1.0 544310 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) 3.0 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 CCMSLIB00003135259 2740 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790096 30745.9 431.156 6.89996 2 0.00144958 210.087 1 temp/skin_09_1440_UB.mzML2740 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136765 2256 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790095 146469.0 344.52 0.215472 10 6.10352e-05 283.263 1 temp/skin_03_600_UB.mzML2256 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003139085 134 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79009 24648.0 19.9427 2.20314 5 0.000793457 360.15 1 temp/skin_02_480_OF.mzML134 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00013642144 152 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790072 644358.0 22.387 7.30453 3 0.0020752 284.099 1 temp/skin_10_480_FH.mzML152 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013643520 1158 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790069 506522.0 179.963 12.649 5 0.00378418 299.164 1 temp/skin_02_60_UB.mzML1158 1 CCMSLIB00010133612 1849 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790066 54214.7 285.218 42.6352 2 0.0196228 460.269 1 temp/skin_05_90_FH.mzML1849 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010133612 1849 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79005 102475.0 284.74 43.1656 2 0.0198669 460.269 1 temp/skin_05_720_UB.mzML1849 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135237 166 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790034 43890.2 24.824 5.08322 5 0.0010376 204.123 1 temp/bld_plt2_04_1440_1.mzML166 1 Spectral Match to Acetyl-DL-carnitine from NIST14 ESI QqQ Isolated Data from Julia Gauglitz Data deposited by fevargas M+H 204.122 0.0 1.0 14992622 3.0 Positive GNPS-NIST14-MATCHES 204.122 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135237 CCMSLIB00003135932 1785 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79003 66691.7 270.978 3.50009 6 0.000640869 183.102 1 temp/skin_03_1440_FH.mzML1785 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884957 357 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79002 178395.0 54.4963 73.3411 5 0.0134277 183.099 1 temp/skin_11_60_OF.mzML357 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005738623 2732 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.79002 63010.7 438.383 0.546456 6 0.000152588 279.232 1 temp/bld_plt1_trep_10_120_T1.mzML2732 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655185 950 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790019 40770.4 146.59 3.78644 7 0.0010376 274.031 1 temp/bld_plt1_02_0_1.mzML950 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00010133612 1852 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.790018 71396.7 285.101 42.3699 2 0.0195007 460.269 1 temp/skin_04_240_UB.mzML1852 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.790008 397685.0 22.7707 6.66002 3 0.00189209 284.099 1 temp/skin_02_600_OF.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013643520 1326 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789993 230176.0 198.854 12.037 5 0.00360107 299.164 1 temp/skin_01_600_OF.mzML1326 1 CCMSLIB00006366412 878 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789982 39657.2 139.008 12.5807 3 0.00366211 291.086 1 temp/skin_09_60_UB.mzML878 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00003136779 1600 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789971 66908.7 253.89 3.10676 10 0.00115967 373.274 1 temp/bld_plt1_04_240_1.mzML1600 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-2H2O 373.273 408.288 1.0 81254 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 3.0 Positive GNPS-NIST14-MATCHES 373.273 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:CCMSLIB00003136779 CCMSLIB00003135259 2956 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789964 44675.5 467.422 6.31891 2 0.00132751 210.087 1 temp/derm_000092374.mzML2956 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1755 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789962 51558.0 269.712 3.58342 6 0.000656128 183.102 1 temp/skin_05_360_FH.mzML1755 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2987 ccms_peak/raw_data/derm_000092381.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78996 40175.1 467.5 6.39154 2 0.00134277 210.087 1 temp/derm_000092381.mzML2987 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2669 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789947 39223.3 423.791 7.11785 2 0.00149536 210.087 1 temp/bld_plt1_11_480_1.mzML2669 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006366412 630 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789935 34950.0 98.5261 12.6855 3 0.00369263 291.086 1 temp/skin_07_480_UB.mzML630 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013643520 1146 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789932 372178.0 181.57 12.139 5 0.00363159 299.164 1 temp/skin_01_60_UB.mzML1146 1 CCMSLIB00006679960 2209 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789892 168299.0 343.996 0.430943 12 0.00012207 283.263 1 temp/skin_07_1440_OF.mzML2209 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010145118 405 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789886 42861.2 60.3634 0.832966 4 0.000244141 293.098 1 temp/bld_plt1_blk_04.mzML405 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136765 2229 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789873 89119.7 344.714 0.646415 8 0.000183105 283.263 1 temp/skin_10_1440_OF.mzML2229 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010149160 2054 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789817 58747.6 319.475 0.711522 5 0.000427246 600.468 1 temp/skin_02_60_OF.mzML2054 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005884957 350 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789811 94901.2 53.7996 73.9245 5 0.0135345 183.1 1 temp/skin_01_480_UB.mzML350 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010145118 922 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789753 40745.3 137.536 1.45769 2 0.000427246 293.098 1 temp/bld_plt2_blk_03.mzML922 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643520 1322 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789752 209685.0 200.286 12.445 5 0.00372314 299.164 1 temp/skin_11_600_OF.mzML1322 1 CCMSLIB00013642144 157 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789736 420290.0 23.1173 6.5526 3 0.00186157 284.099 1 temp/skin_09_480_FH.mzML157 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00005738623 2531 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789707 43864.2 405.412 0.655747 5 0.000183105 279.232 1 temp/bld_plt2_05_30_1.mzML2531 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134732 2404 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789707 45441.4 365.641 3.55696 5 0.00106812 300.29 1 temp/skin_11_480_UB.mzML2404 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 1.0 544310 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) 3.0 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 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789688 513354.0 22.5857 3.65225 3 0.0010376 284.099 1 temp/skin_05_90_OF.mzML155 1 CCMSLIB00013655151 330 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789675 28611.5 50.7766 2.59622 5 0.000610352 235.093 1 temp/bld_plt2_10_720_1.mzML330 1 CCMSLIB00000221217 443 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789634 30588.1 68.4482 1.78228 3 0.000518799 291.086 1 temp/skin_11_1440_FH.mzML443 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135259 2868 ccms_peak/raw_data/diphen_calcurve_250ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78963 31092.0 427.946 6.46417 2 0.00135803 210.087 1 temp/diphen_calcurve_250ngmL_2.mzML2868 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655151 312 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789619 44672.2 48.2603 2.59622 6 0.000610352 235.093 1 temp/bld_plt1_trep_10_120_T2.mzML312 1 CCMSLIB00004680092 1244 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789615 160488.0 192.256 3.31866 3 0.00143433 432.202 1 temp/bld_plt2_11_360_1.mzML1244 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003136025 2001 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78961 24198.7 314.321 2.70776 3 0.000823975 304.3 1 temp/bld_plt2_01_480_1.mzML2001 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013647550 2282 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789605 130566.0 346.956 1.83658 4 0.000610352 332.331 1 temp/skin_11_480_UB.mzML2282 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00013651275 1572 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789604 78939.5 240.044 2.44313 6 0.000442505 181.122 1 temp/skin_03_480_UB.mzML1572 1 CCMSLIB00013645245 157 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78955 379732.0 23.23 3.65225 3 0.0010376 284.099 1 temp/skin_02_120_FH.mzML157 1 CCMSLIB00006679960 2219 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789511 80759.0 343.452 0.754151 11 0.000213623 283.263 1 temp/skin_10_90_FH.mzML2219 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00006679303 215 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789504 21908.6 33.0687 3.67087 3 0.000595093 162.113 1 temp/bld_plt2_04_90_1.mzML215 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA038485 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679303 CCMSLIB00000567923 2147 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789503 62857.6 328.56 2.17016 9 0.000610352 281.248 1 temp/skin_04_480_FH.mzML2147 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789499 450701.0 22.6586 6.98227 3 0.00198364 284.099 1 temp/skin_11_60_FH.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00000567955 2143 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789482 57749.2 327.634 2.38718 9 0.000671387 281.248 1 temp/skin_03_600_FH.mzML2143 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010145118 1473 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78948 52834.4 228.225 1.56181 3 0.000457764 293.097 1 temp/bld_plt2_04_90_1.mzML1473 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013655185 966 ccms_peak/raw_data/derm_000092429.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789466 37502.4 145.575 1.22502 7 0.000335693 274.03 1 temp/derm_000092429.mzML966 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013642144 156 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789464 432439.0 22.6719 7.41195 3 0.00210571 284.099 1 temp/skin_05_480_UB.mzML156 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00000567955 2650 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78945 39281.4 423.257 3.36375 6 0.000946045 281.248 1 temp/bld_plt2_08_360_1.mzML2650 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 1653 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78945 68967.2 255.56 3.41675 6 0.00062561 183.102 1 temp/skin_10_120_OF.mzML1653 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010149160 2203 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789424 62874.1 332.933 0.50823 5 0.000305176 600.468 1 temp/skin_11_30_FH.mzML2203 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010145118 1713 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789421 40435.2 257.987 0.312362 2 9.15527e-05 293.098 1 temp/bld_plt1_blk_04.mzML1713 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435514 1572 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789419 151780.0 238.828 0.612658 18 0.000274658 448.306 1 temp/derm_000092454.mzML1572 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00003135932 951 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789391 71362.8 150.528 2.8334 5 0.000518799 183.102 1 temp/skin_04_0_OF.mzML951 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013644959 968 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789382 64494.0 147.838 3.28261 4 0.0010376 316.09 1 temp/bld_plt2_05_120_1.mzML968 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00010141355 2128 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789368 54052.2 329.061 0.0980755 2 3.05176e-05 311.164 1 temp/skin_10_30_FH.mzML2128 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00003135932 877 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789358 122495.0 136.998 3.91676 5 0.000717163 183.102 1 temp/skin_08_30_OF.mzML877 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1313 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78933 347027.0 199.194 11.6289 5 0.003479 299.164 1 temp/skin_11_480_OF.mzML1313 1 CCMSLIB00000567955 1892 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789329 30813.7 293.256 2.06165 7 0.000579834 281.248 1 temp/skin_10_1440_OF.mzML1892 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00004694538 442 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789319 33323.3 68.2076 64.4286 4 0.0132141 205.084 1 temp/skin_09_480_UB.mzML442 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00013642144 153 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789313 714931.0 22.426 6.66002 3 0.00189209 284.099 1 temp/skin_11_720_UB.mzML153 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00000222904 99 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789298 112884.0 14.631 0.739042 2 0.000167847 227.114 1 temp/skin_03_480_OF.mzML99 1 Massbank:PR100073 L-Carnosine|beta-Ala-His|beta-Alanyl-L-histidine|L-Ignotine ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 227.114 0.0 1.0 305-84-0 NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1 1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 3.0 Positive MASSBANK 227.114 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222904 CCMSLIB00006679654 116 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789272 729046.0 17.2843 2.54137 4 0.000411987 162.112 1 temp/skin_02_120_UB.mzML116 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00003135259 2528 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789262 23890.5 399.079 7.19048 2 0.00151062 210.088 1 temp/bld_plt1_09_360_1.mzML2528 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 949 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789259 99076.4 149.501 3.41675 5 0.00062561 183.102 1 temp/skin_08_120_UB.mzML949 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738636 219 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789255 21226.5 33.7568 0.415926 3 9.15527e-05 220.118 1 temp/bld_plt1_trep_10_120_T1.mzML219 1 Massbank:RP012301 Pantothenic acid|D-pantothenic acid|3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid ESI qTof Isolated Massbank Massbank M+H 220.118 0.0 1.0 61-67-6 CC(C)(CO)C(O)C(=O)NCCC(O)=O 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) 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00005738636 CCMSLIB00013642738 2236 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789254 110657.0 348.684 3.12219 4 0.0010376 332.331 1 temp/derm_000092427.mzML2236 1 CCMSLIB00013655185 969 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789251 38056.7 145.11 0.668195 6 0.000183105 274.03 1 temp/derm_000092449.mzML969 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00000221217 492 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78923 33013.4 76.0852 2.72584 3 0.000793457 291.086 1 temp/skin_05_120_OF.mzML492 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135932 1978 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789223 39900.8 303.631 3.25008 6 0.000595093 183.102 1 temp/skin_05_1440_UB.mzML1978 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2664 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789223 28872.7 427.517 7.62627 2 0.00160217 210.088 1 temp/bld_plt1_trep_10_120_T1.mzML2664 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2556 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789214 26997.3 404.448 0.0 5 0.0 279.232 1 temp/bld_plt1_02_90_1.mzML2556 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010149160 2094 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789172 55227.6 326.605 0.50823 5 0.000305176 600.468 1 temp/skin_07_1440_UB.mzML2094 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003136870 2219 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789169 98013.7 345.506 0.107736 9 3.05176e-05 283.263 1 temp/skin_05_60_UB.mzML2219 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1985 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789162 40637.1 306.784 3.50009 6 0.000640869 183.102 1 temp/skin_04_480_OF.mzML1985 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1636 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789152 65950.5 255.498 3.83343 6 0.000701904 183.102 1 temp/skin_07_30_OF.mzML1636 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010125664 2525 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789151 37275.1 389.956 2.30102 9 0.000610352 265.252 1 temp/skin_04_360_UB.mzML2525 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00003136870 2207 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78915 54303.7 344.607 0.323208 9 9.15527e-05 283.263 1 temp/skin_01_360_UB.mzML2207 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00004694538 429 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789143 42380.0 67.5479 62.9406 4 0.0129089 205.084 1 temp/skin_05_720_FH.mzML429 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00013645245 148 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789142 654139.0 21.7953 3.75967 3 0.00106812 284.099 1 temp/skin_11_240_FH.mzML148 1 CCMSLIB00010145118 1760 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789131 62827.9 274.026 0.832966 2 0.000244141 293.098 1 temp/bld_plt1_trep_09_120_T2.mzML1760 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005738623 1984 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789118 63851.4 311.582 0.546456 7 0.000152588 279.232 1 temp/bld_plt2_01_480_1.mzML1984 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010129864 2041 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789113 34855.5 313.643 1.92437 3 0.000793457 412.322 1 temp/skin_09_0_FH.mzML2041 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00013642144 156 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789109 608067.0 23.0324 6.5526 3 0.00186157 284.099 1 temp/skin_11_360_FH.mzML156 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013642144 156 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.789067 436042.0 23.1726 7.41195 3 0.00210571 284.099 1 temp/skin_11_60_UB.mzML156 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003136870 2256 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.789053 148077.0 344.725 0.0 9 0.0 283.263 1 temp/skin_03_600_OF.mzML2256 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643520 1189 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788991 663065.0 180.632 12.547 5 0.00375366 299.164 1 temp/skin_11_0_OF.mzML1189 1 CCMSLIB00003136870 2255 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788969 97781.6 345.49 0.646415 9 0.000183105 283.263 1 temp/skin_02_1440_UB.mzML2255 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013651275 1565 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788951 66154.1 240.729 2.44313 6 0.000442505 181.122 1 temp/skin_05_600_FH.mzML1565 1 CCMSLIB00003136870 2729 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788945 77170.7 415.727 0.0 9 0.0 283.263 1 temp/skin_03_1440_UB.mzML2729 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2702 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788942 32305.9 426.584 7.55364 2 0.00158691 210.088 1 temp/bld_plt2_09_90_1.mzML2702 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006366412 596 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788941 34898.3 95.7433 12.7904 3 0.00372314 291.086 1 temp/skin_01_60_UB.mzML596 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013645245 148 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788923 388485.0 21.6415 3.22258 4 0.000915527 284.099 1 temp/skin_08_90_OF.mzML148 1 CCMSLIB00003135932 1847 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788883 49074.7 286.318 3.33341 6 0.000610352 183.102 1 temp/skin_02_1440_OF.mzML1847 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2792 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788876 29700.6 431.336 6.10102 2 0.00128174 210.087 1 temp/skin_04_90_UB.mzML2792 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010114338 2267 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788859 36308.4 346.761 1.95586 7 0.000518799 265.252 1 temp/skin_05_90_UB.mzML2267 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013643520 1272 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788821 302934.0 198.79 11.0169 5 0.0032959 299.165 1 temp/skin_01_1440_UB.mzML1272 1 CCMSLIB00003135932 1937 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788819 32290.6 302.174 3.66676 6 0.000671387 183.102 1 temp/skin_07_480_FH.mzML1937 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651007 1884 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788816 33896.7 294.727 1.75729 7 0.000518799 295.227 1 temp/skin_01_720_OF.mzML1884 1 CCMSLIB00003139605 291 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788815 24012.5 44.2948 1.26404 6 0.000228882 181.072 1 temp/bld_plt2_08_0_1.mzML291 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00003138424 2017 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788813 38771.0 313.902 30.1875 3 0.00918579 304.3 1 temp/bld_plt2_09_720_1.mzML2017 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003137498 306 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7888 21926.7 46.8904 0.174268 5 3.05176e-05 175.119 1 temp/skin_05_1440_FH.mzML306 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00013642738 2256 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788788 262786.0 351.395 3.39768 4 0.00112915 332.331 1 temp/derm_000092450.mzML2256 1 CCMSLIB00003135932 1623 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788777 65280.3 255.218 4.0001 6 0.000732422 183.102 1 temp/skin_08_30_UB.mzML1623 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003138966 1608 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788774 173871.0 243.683 1.96195 5 0.000335693 171.102 1 temp/skin_03_480_OF.mzML1608 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00005464484 710 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788769 36585.5 111.488 0.547504 2 0.000106812 195.088 1 temp/bld_plt1_03_90_1.mzML710 1 CAFFEINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 195.088 194.08 1.0 58-08-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464484 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788754 485495.0 22.6715 7.73421 3 0.00219727 284.099 1 temp/skin_05_600_OF.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013643816 1171 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788752 94456.7 182.063 3.47342 6 0.000976562 281.154 1 temp/skin_07_90_UB.mzML1171 1 CCMSLIB00010108593 254 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788745 159477.0 39.0657 2.48057 4 0.000411987 166.086 1 temp/bld_plt1_11_90_1.mzML254 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010147050 2057 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788743 64960.9 321.346 0.643987 3 0.000183105 284.331 1 temp/skin_10_0_FH.mzML2057 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00003139097 2447 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788743 50802.0 379.12 0.0 5 0.0 307.263 1 temp/skin_05_30_FH.mzML2447 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 1.0 1783842 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- 3.0 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 CCMSLIB00006581639 2690 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788724 80971.7 413.052 0.0 13 0.0 283.263 1 temp/skin_02_1440_UB.mzML2690 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00005738623 2102 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788724 48809.4 325.996 0.874329 6 0.000244141 279.232 1 temp/skin_08_360_UB.mzML2102 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003137498 151 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788711 796751.0 21.9559 63.4334 6 0.0111084 175.108 1 temp/skin_07_480_UB.mzML151 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00005463897 1744 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788708 49203.8 276.672 0.25625 11 9.15527e-05 357.279 1 temp/bld_plt2_10_30_1.mzML1744 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00013651275 1577 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788706 83944.6 239.912 2.44313 6 0.000442505 181.122 1 temp/skin_11_60_OF.mzML1577 1 CCMSLIB00006120285 139 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788704 85511.2 20.3511 0.87988 2 0.000137329 156.077 1 temp/skin_01_30_UB.mzML139 1 L-Histidine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 156.077 0.0 1.0 c1c(nc[nH]1)C[C@@H](C(=O)O)N InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 156.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120285 CCMSLIB00010149160 2104 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788682 77294.5 328.571 0.406584 6 0.000244141 600.468 1 temp/skin_08_120_FH.mzML2104 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013645245 149 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788679 559937.0 21.9825 3.54483 3 0.00100708 284.099 1 temp/skin_04_30_FH.mzML149 1 CCMSLIB00005884957 175 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788675 86240.1 26.2485 85.3424 5 0.015625 183.102 1 temp/skin_01_240_UB.mzML175 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643520 1280 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788673 217294.0 199.63 12.139 5 0.00363159 299.164 1 temp/skin_02_60_OF.mzML1280 1 CCMSLIB00013642144 157 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788672 403940.0 22.83 6.44518 3 0.00183105 284.099 1 temp/skin_09_240_OF.mzML157 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00005464034 152 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788665 80031.5 22.0852 1.70594 5 0.000259399 152.057 1 temp/skin_11_600_FH.mzML152 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00005738623 2704 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788655 32661.6 433.229 0.437164 5 0.00012207 279.232 1 temp/bld_plt2_03_30_1.mzML2704 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005884957 349 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788633 90773.2 53.8533 72.5077 5 0.0132751 183.099 1 temp/skin_10_120_OF.mzML349 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013655151 317 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788625 28856.0 48.9188 1.94717 6 0.000457764 235.092 1 temp/bld_plt2_04_90_1.mzML317 1 CCMSLIB00003138966 1584 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788625 139076.0 242.765 1.87277 6 0.000320435 171.102 1 temp/skin_09_120_UB.mzML1584 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003136870 2692 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788619 106763.0 415.273 0.107736 10 3.05176e-05 283.263 1 temp/skin_03_1440_OF.mzML2692 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005731255 2906 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788609 81374.2 464.234 3.25524 9 0.000915527 281.248 1 temp/bld_plt2_10_720_1.mzML2906 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00000567923 1923 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788588 97223.2 291.306 1.84464 9 0.000518799 281.248 1 temp/skin_03_1440_UB.mzML1923 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013654421 1368 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788583 60391.6 208.862 2.15542 8 0.000610352 283.169 1 temp/skin_09_90_OF_20200811221253.mzML1368 1 CCMSLIB00013643520 1291 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788567 229460.0 199.53 12.343 5 0.00369263 299.164 1 temp/skin_10_480_UB.mzML1291 1 CCMSLIB00003136765 2237 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788556 159887.0 342.937 0.754151 10 0.000213623 283.263 1 temp/skin_04_480_FH.mzML2237 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013643520 1285 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788553 192020.0 199.988 12.751 5 0.0038147 299.164 1 temp/skin_02_90_UB.mzML1285 1 CCMSLIB00013642144 156 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788525 491485.0 23.0492 6.66002 3 0.00189209 284.099 1 temp/skin_03_240_FH.mzML156 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013643520 1188 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788521 606698.0 180.912 11.8329 5 0.00354004 299.164 1 temp/skin_07_360_UB.mzML1188 1 CCMSLIB00003136870 2237 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78852 59662.3 345.457 0.215472 8 6.10352e-05 283.263 1 temp/skin_05_120_UB.mzML2237 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1653 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788509 60014.9 257.061 3.75009 6 0.000686646 183.102 1 temp/skin_02_0_FH.mzML1653 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1870 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788506 73314.4 285.756 3.75009 6 0.000686646 183.102 1 temp/skin_03_360_FH.mzML1870 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645245 148 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788502 485993.0 21.6712 4.08193 3 0.00115967 284.099 1 temp/skin_10_90_FH.mzML148 1 CCMSLIB00013655151 421 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788494 39821.2 64.0418 1.75245 5 0.000411987 235.092 1 temp/bld_plt1_05_1440_1.mzML421 1 CCMSLIB00010129864 2051 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788493 25613.5 318.041 1.0362 3 0.000427246 412.321 1 temp/skin_10_600_OF.mzML2051 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00013642144 151 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788485 760625.0 22.2302 8.16389 3 0.00231934 284.099 1 temp/skin_11_480_UB.mzML151 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013642144 158 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788478 388408.0 23.3223 7.19711 3 0.00204468 284.099 1 temp/skin_10_0_OF.mzML158 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00006681219 200 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788446 188960.0 29.8204 0.522803 5 9.15527e-05 175.119 1 temp/skin_04_30_FH.mzML200 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00006681219 202 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788446 252823.0 29.9439 0.261401 5 4.57764e-05 175.119 1 temp/skin_05_720_UB.mzML202 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00000567955 2370 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788441 27669.8 362.86 2.49569 6 0.000701904 281.248 1 temp/skin_11_120_FH.mzML2370 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 900 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788438 98668.2 137.762 2.66673 6 0.000488281 183.101 1 temp/skin_09_0_FH.mzML900 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1842 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788403 60316.0 284.625 3.66676 6 0.000671387 183.102 1 temp/skin_07_480_UB.mzML1842 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000578056 1017 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788368 23235.8 157.849 80.0731 4 0.0130615 163.133 1 temp/bld_plt1_08_30_1.mzML1017 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00000209586 994 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788368 287811.0 150.974 1.06374 6 0.000183105 172.133 1 temp/skin_11_480_OF.mzML994 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00000209586 995 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788366 198956.0 150.673 0.265936 6 4.57764e-05 172.133 1 temp/skin_11_120_UB.mzML995 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00000567955 2375 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788352 112854.0 363.895 1.84464 9 0.000518799 281.248 1 temp/skin_03_120_UB.mzML2375 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006679960 2205 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78835 67076.7 343.928 0.969623 10 0.000274658 283.263 1 temp/skin_01_1440_UB.mzML2205 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003136956 2729 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78835 77859.8 433.172 1.66857 2 0.000976562 585.27 1 temp/bld_plt2_07_0_1.mzML2729 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003135259 3080 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788347 32850.1 459.494 6.10102 2 0.00128174 210.087 1 temp/diphen_calcurve_500ngmL_2_3.mzML3080 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 369 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788328 91935.4 56.5208 72.8411 5 0.0133362 183.099 1 temp/skin_09_480_FH.mzML369 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788295 434800.0 22.8335 7.30453 3 0.0020752 284.099 1 temp/skin_02_60_FH.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135259 2865 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788277 61275.5 454.713 7.84417 2 0.00164795 210.088 1 temp/bld_plt2_trep_09_120_T1.mzML2865 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1190 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788268 95346.2 182.506 3.03924 6 0.000854492 281.154 1 temp/skin_07_0_UB.mzML1190 1 CCMSLIB00010131993 1494 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788267 45966.6 230.973 3.12251 6 0.00158691 254.108 2 temp/skin_09_480_OF.mzML1494 1 sotalol (Chimeric precursor selection) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 254.108 272.119 2.0 CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 """InChI=1S/C12H20N2O3S/c1-9(2)13-8-12(15)10-4-6-11(7-5-10)14-18(3,16)17/h4-7,9,12-15H,8H2,1-3H3""" ZBMZVLHSJCTVON-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 254.108 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H20N2O3S ZBMZVLHSJCTVON-UHFFFAOYSA-N ZBMZVLHSJCTVON Benzenoids Benzene and substituted derivatives Sulfanilides Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010131993 CCMSLIB00005738623 2206 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788232 119658.0 343.817 1.31149 8 0.000366211 279.232 1 temp/skin_09_1440_FH.mzML2206 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1313 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78823 241069.0 199.855 12.955 5 0.00387573 299.164 1 temp/skin_03_600_OF.mzML1313 1 CCMSLIB00010149160 2149 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788229 74463.7 331.808 1.93127 5 0.00115967 600.467 1 temp/skin_05_30_FH.mzML2149 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135259 2699 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788224 55701.3 428.018 7.98943 2 0.00167847 210.088 1 temp/bld_plt2_11_360_1.mzML2699 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2238 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788223 59326.6 343.861 1.18509 8 0.000335693 283.263 1 temp/skin_09_0_OF.mzML2238 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000209586 973 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788218 268074.0 149.845 0.886453 6 0.000152588 172.133 1 temp/skin_08_720_OF.mzML973 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00010149160 2152 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788216 52112.7 333.222 1.21975 5 0.000732422 600.467 1 temp/skin_05_30_UB.mzML2152 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013642144 152 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788204 526688.0 22.5263 7.73421 3 0.00219727 284.099 1 temp/skin_09_1440_UB.mzML152 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135932 1862 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788201 48872.4 286.007 2.75007 6 0.00050354 183.102 1 temp/skin_11_360_FH.mzML1862 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654623 1036 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788199 48262.7 159.053 3.87815 6 0.00115967 299.027 1 temp/bld_plt2_07_720_1.mzML1036 1 CCMSLIB00000209586 953 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788187 119557.0 150.594 1.59562 6 0.000274658 172.133 1 temp/skin_10_90_UB.mzML953 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00005738623 2226 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788166 181497.0 343.831 0.98362 9 0.000274658 279.232 1 temp/skin_05_90_FH.mzML2226 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642144 153 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788162 321245.0 22.6367 8.48615 3 0.00241089 284.099 1 temp/skin_07_90_FH.mzML153 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135932 1651 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78815 50869.9 257.416 4.41677 6 0.000808716 183.102 1 temp/skin_07_1440_FH.mzML1651 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651272 1894 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788136 55176.6 293.495 0.357209 4 9.15527e-05 256.3 1 temp/skin_10_600_FH.mzML1894 1 CCMSLIB00003136870 2175 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788133 71974.9 344.044 1.72377 9 0.000488281 283.263 1 temp/bld_plt1_01_360_1.mzML2175 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000209586 958 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788133 81848.4 151.403 1.06374 6 0.000183105 172.133 1 temp/skin_07_120_FH.mzML958 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00003135969 1179 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788131 77876.5 180.558 1.87277 6 0.000320435 171.102 1 temp/derm_000092388.mzML1179 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135969 CCMSLIB00003135932 1663 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788122 141858.0 252.96 3.91676 6 0.000717163 183.102 1 temp/skin_11_240_UB.mzML1663 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78811 389100.0 22.8943 7.41195 3 0.00210571 284.099 1 temp/skin_02_1440_UB.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00006366412 476 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788109 32470.8 71.9009 11.742 3 0.00341797 291.087 1 temp/skin_11_30_FH.mzML476 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013642144 155 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788104 469558.0 22.6437 7.73421 3 0.00219727 284.099 1 temp/skin_10_720_UB.mzML155 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7881 274937.0 23.0741 2.7929 4 0.000793457 284.099 1 temp/skin_08_360_UB.mzML155 1 CCMSLIB00006675448 393 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788085 35809.4 60.3616 0.671229 3 0.000274658 409.187 1 temp/bld_plt1_09_120_1.mzML393 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00013655185 938 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788084 32562.2 146.598 1.44776 7 0.000396729 274.03 1 temp/bld_plt1_01_0_1.mzML938 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135932 970 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788076 96477.2 149.807 3.66676 5 0.000671387 183.102 1 temp/skin_08_600_UB.mzML970 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788075 322976.0 22.8999 7.62679 3 0.00216675 284.099 1 temp/skin_07_1440_FH.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00005463897 1868 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788069 116470.0 293.292 0.683333 12 0.000244141 357.279 1 temp/bld_plt1_trep_09_120_T1.mzML1868 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00005884958 306 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788064 94007.3 47.3843 72.591 5 0.0132904 183.099 1 temp/skin_05_60_UB.mzML306 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00005726550 1076 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788062 18179.4 167.37 1.77231 2 0.000427246 241.068 1 temp/bld_plt1_05_60_1.mzML1076 1 Massbank: Triacetin|2,3-diacetyloxypropyl acetate ESI Hybrid FT Isolated Massbank Massbank M+Na 241.068 0.0 1.0 103-27-5 CC(=O)OCC(COC(C)=O)OC(C)=O 1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 3.0 Positive MASSBANK 241.068 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H14O6 URAYPUMNDPQOKB-UHFFFAOYSA-N URAYPUMNDPQOKB Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Glycerolipids Triacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726550 CCMSLIB00013651122 1435 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788054 47072.0 225.191 0.686402 7 0.000213623 311.221 1 temp/bld_plt1_03_360_1.mzML1435 1 CCMSLIB00010140010 1408 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788052 27981.1 220.12 1.11341 4 0.000305176 274.092 1 temp/bld_plt2_10_720_1.mzML1408 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00000567955 1900 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788052 59499.7 292.028 2.17016 7 0.000610352 281.248 1 temp/skin_04_720_FH.mzML1900 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010145118 1557 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788024 43187.2 243.003 0.832966 3 0.000244141 293.098 1 temp/bld_plt2_03_60_1.mzML1557 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005435595 1526 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788024 211097.0 233.967 2.10337 10 0.000976562 464.283 1 temp/derm_000092422.mzML1526 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00013655185 969 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.788019 49357.0 148.09 1.55912 7 0.000427246 274.03 1 temp/bld_plt1_09_360_1.mzML969 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003138424 2168 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.788005 29308.8 329.034 30.4884 3 0.00927734 304.3 1 temp/skin_11_30_OF.mzML2168 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010147048 2079 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787961 50881.3 321.271 0.107331 3 3.05176e-05 284.331 1 temp/skin_10_60_FH.mzML2079 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147048 CCMSLIB00013655185 956 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787957 50153.2 146.779 3.78644 7 0.0010376 274.031 1 temp/bld_plt1_11_0_1.mzML956 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135259 2706 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787945 37694.3 424.406 6.68207 2 0.00140381 210.087 1 temp/derm_000092442.mzML2706 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010114338 2683 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787942 27362.0 414.75 1.61071 6 0.000427246 265.253 1 temp/skin_04_60_UB.mzML2683 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003139384 137 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787894 73685.5 20.1103 0.770269 7 0.000152588 198.097 1 temp/skin_01_60_FH.mzML137 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00003137228 921 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787884 137195.0 142.912 2.58976 5 0.000701904 271.032 1 temp/skin_05_30_UB.mzML921 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 1.0 144821 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) 3.0 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 CCMSLIB00013643520 1317 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787884 258418.0 199.921 12.241 5 0.00366211 299.164 1 temp/skin_03_90_UB.mzML1317 1 CCMSLIB00013651747 2029 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787869 55554.0 315.333 0.666127 3 0.000274658 412.322 1 temp/skin_08_480_OF.mzML2029 1 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787855 549056.0 23.1472 3.75967 3 0.00106812 284.099 1 temp/skin_03_90_OF.mzML155 1 CCMSLIB00003135932 1780 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787849 56826.5 272.426 4.41677 6 0.000808716 183.102 1 temp/skin_04_600_OF.mzML1780 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134732 2360 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787849 58889.4 363.224 2.13417 5 0.000640869 300.29 1 temp/skin_05_30_OF.mzML2360 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 1.0 544310 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) 3.0 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 CCMSLIB00013651275 1547 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787832 29291.2 241.51 2.27464 5 0.000411987 181.122 1 temp/skin_02_90_FH.mzML1547 1 CCMSLIB00004680092 1232 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78783 109847.0 191.757 2.895 3 0.00125122 432.202 1 temp/bld_plt1_08_600_1.mzML1232 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013642479 152 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787818 397195.0 22.4318 2.57806 4 0.000732422 284.099 1 temp/skin_02_60_UB.mzML152 1 CCMSLIB00000424785 296 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787817 56136.9 45.4233 6.40449 2 0.00115967 181.072 1 temp/bld_plt1_trep_10_120_T3.mzML296 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00003139410 1388 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787814 37813.4 212.939 2.81127 3 292.091 293.098 2 temp/bld_plt2_trep_10_120_T2.mzML1388 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H 293.097 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139410 CCMSLIB00010118559 1264 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787813 140317.0 194.548 2.49703 6 0.000427246 171.102 1 temp/skin_08_600_UB.mzML1264 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00013655151 507 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787811 28965.8 78.847 2.66113 5 0.00062561 235.093 1 temp/bld_plt1_02_600_1.mzML507 1 CCMSLIB00000578056 1045 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787809 228308.0 154.398 79.2312 4 0.0129242 163.133 1 temp/diphen_calcurve_25ngmL_2_1.mzML1045 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00005736064 2147 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787806 50232.4 328.525 0.759557 8 0.000213623 281.247 1 temp/skin_03_30_FH.mzML2147 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005884957 348 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787742 105195.0 54.1235 72.9244 5 0.0133514 183.099 1 temp/skin_07_120_FH.mzML348 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651275 1543 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787728 43520.1 240.149 2.35889 6 0.000427246 181.122 1 temp/skin_08_60_FH.mzML1543 1 CCMSLIB00013654849 2500 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787727 39086.2 391.806 3.13835 2 0.00119019 379.238 1 temp/skin_01_240_UB.mzML2500 1 CCMSLIB00010149160 2167 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787727 73264.5 333.564 2.03292 7 0.0012207 600.467 1 temp/skin_05_240_UB.mzML2167 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135932 1991 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787725 28914.0 307.96 4.58345 6 0.000839233 183.102 1 temp/skin_10_240_UB.mzML1991 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010118560 1167 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787721 24522.0 179.569 1.2103 4 0.000228882 189.112 1 temp/derm_000092453.mzML1167 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010118560 CCMSLIB00005884957 353 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787717 86691.3 54.8008 73.5078 5 0.0134583 183.099 1 temp/skin_10_120_UB.mzML353 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00000567955 2249 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787717 128874.0 354.737 2.82121 6 0.000793457 281.248 1 temp/bld_plt2_08_1440_1.mzML2249 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2883 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787711 33284.6 448.681 6.82733 2 0.00143433 210.087 1 temp/skin_09_90_UB.mzML2883 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2717 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787698 26596.9 421.367 6.68207 2 0.00140381 210.087 1 temp/derm_000092423.mzML2717 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1154 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787698 546723.0 180.218 12.139 5 0.00363159 299.164 1 temp/skin_01_30_UB.mzML1154 1 CCMSLIB00000221670 201 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787661 76044.1 30.1725 86.4737 4 0.0152283 176.118 1 temp/skin_11_60_UB.mzML201 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00005731255 2372 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787653 57914.6 364.635 1.73613 8 0.000488281 281.247 1 temp/skin_03_720_UB.mzML2372 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135259 2701 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787651 30639.7 423.658 5.51997 2 0.00115967 210.087 1 temp/skin_08_30_FH.mzML2701 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1183 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787599 817233.0 181.448 13.057 5 0.00390625 299.164 1 temp/skin_03_120_UB.mzML1183 1 CCMSLIB00003135259 2854 ccms_peak/raw_data/skin_blank_19.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787598 34826.3 427.938 6.89996 2 0.00144958 210.087 1 temp/skin_blank_19.mzML2854 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005733471 1881 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787585 54171.9 291.073 1.73613 5 0.000488281 281.247 1 temp/skin_10_60_FH.mzML1881 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00003135932 1771 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787581 56805.7 271.603 4.33344 6 0.000793457 183.102 1 temp/skin_04_480_UB.mzML1771 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642479 152 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787555 594949.0 22.5233 2.36322 5 0.000671387 284.099 1 temp/skin_11_1440_OF.mzML152 1 CCMSLIB00010130194 490 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787541 31811.2 75.8628 0.818376 2 0.000167847 205.097 1 temp/bld_plt1_11_30_1.mzML490 1 DL-Tryptophan ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 205.097 204.09 1.0 NC(Cc1c[nH]c2ccccc12)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)""" QIVBCDIJIAJPQS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00010130194 CCMSLIB00005731255 1882 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787527 44426.4 291.872 2.38718 6 0.000671387 281.248 1 temp/skin_08_240_FH.mzML1882 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013655185 970 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787515 21665.0 143.292 3.22961 5 0.00088501 274.031 1 temp/bld_plt2_trep_07_120_T1.mzML970 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005435812 726 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787507 29791.6 112.172 4.69292 2 0.000915527 195.088 1 temp/bld_plt2_03_120_1.mzML726 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00003135259 2745 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787493 28474.4 429.675 7.62627 2 0.00160217 210.088 1 temp/skin_09_60_FH.mzML2745 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010150326 2416 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787486 80440.1 374.08 0.187049 4 6.10352e-05 326.305 1 temp/skin_09_1440_OF.mzML2416 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150326 CCMSLIB00006681690 285 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787452 62377.4 42.7627 0.86647 4 0.000152588 176.103 1 temp/skin_07_480_OF.mzML285 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00013642144 153 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787449 496047.0 22.7837 7.08969 3 0.00201416 284.099 1 temp/skin_02_480_UB.mzML153 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00000567923 1896 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787432 104515.0 292.252 1.51911 10 0.000427246 281.247 1 temp/skin_05_120_UB.mzML1896 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013643520 1292 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787427 305283.0 199.232 11.4249 5 0.00341797 299.165 1 temp/skin_04_720_UB.mzML1292 1 CCMSLIB00013642144 156 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787385 547801.0 22.7017 6.66002 3 0.00189209 284.099 1 temp/skin_05_360_UB.mzML156 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00005736064 1887 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787383 65493.4 291.028 2.49569 8 0.000701904 281.248 1 temp/skin_05_0_UB.mzML1887 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005435780 326 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787353 49892.2 49.4831 2.42142 5 0.000762939 315.08 1 temp/bld_plt1_03_360_1.mzML326 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013643520 1273 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787329 267814.0 198.919 11.6289 5 0.003479 299.164 1 temp/skin_01_360_UB.mzML1273 1 CCMSLIB00006679780 200 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787328 30279.3 30.5907 0.252808 5 4.57764e-05 181.072 1 temp/bld_plt1_trep_10_120_T1.mzML200 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00003136025 2196 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787314 41021.1 341.357 4.91409 3 0.00149536 304.299 1 temp/derm_000092449.mzML2196 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013655185 962 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787308 33947.4 147.79 2.33868 6 0.000640869 274.031 1 temp/bld_plt1_trep_10_120_T2.mzML962 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013651272 1887 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787291 138908.0 291.614 0.714418 3 0.000183105 256.3 1 temp/skin_10_30_FH.mzML1887 1 CCMSLIB00013655151 412 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787285 28854.4 63.9886 2.85585 5 0.000671387 235.093 1 temp/bld_plt1_02_0_1.mzML412 1 CCMSLIB00013642144 150 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787273 492130.0 22.0175 7.08969 3 0.00201416 284.099 1 temp/skin_02_1440_OF.mzML150 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013655185 950 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78727 39125.3 147.145 2.22732 5 0.000610352 274.031 1 temp/bld_plt1_trep_10_120_T1.mzML950 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135932 1847 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787237 44210.3 285.962 3.08341 6 0.000564575 183.102 1 temp/skin_10_1440_UB.mzML1847 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1197 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787236 1042470.0 180.684 12.445 5 0.00372314 299.164 1 temp/skin_03_1440_UB.mzML1197 1 CCMSLIB00000567955 2232 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787225 138404.0 355.025 2.92972 6 0.000823975 281.248 1 temp/bld_plt1_05_60_1.mzML2232 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013654764 1309 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787223 84533.3 200.312 6.86833 2 0.00166321 242.154 1 temp/bld_plt1_trep_10_120_T3.mzML1309 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787201 564595.0 23.1469 7.62679 3 0.00216675 284.099 1 temp/skin_11_1440_FH.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00006367396 453 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787198 28080.4 69.8243 12.4758 3 0.00363159 291.086 1 temp/skin_05_1440_OF.mzML453 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003135932 850 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787191 76725.9 135.156 3.41675 5 0.00062561 183.102 1 temp/skin_02_480_FH.mzML850 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1149 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787161 337170.0 180.561 11.935 5 0.00357056 299.164 1 temp/skin_02_0_UB.mzML1149 1 CCMSLIB00003060632 1000 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787153 43405.4 152.649 0.675586 3 0.000183105 271.032 1 temp/derm_000092385.mzML1000 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00000209586 999 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787149 354511.0 150.507 0.620517 6 0.000106812 172.133 1 temp/skin_11_1440_UB.mzML999 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00005435779 1652 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787137 32437.0 256.982 2.81127 4 0.000823975 293.098 1 temp/bld_plt2_07_720_1.mzML1652 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein lfnothias M+H 293.097 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 293.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435779 CCMSLIB00003138424 2026 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78713 38431.9 313.958 29.1846 3 0.00888062 304.3 1 temp/derm_000092426.mzML2026 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013642144 153 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78712 674048.0 22.4542 7.08969 3 0.00201416 284.099 1 temp/skin_03_120_FH.mzML153 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135259 2670 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787101 30043.8 412.899 7.33575 2 0.00154114 210.088 1 temp/skin_09_360_OF.mzML2670 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013645344 1508 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787087 38800.6 237.075 84.1686 5 0.0152435 181.122 1 temp/skin_01_60_UB.mzML1508 1 CCMSLIB00013643520 1173 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787079 679408.0 179.908 12.547 5 0.00375366 299.164 1 temp/skin_03_360_FH.mzML1173 1 CCMSLIB00003136870 2224 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787036 73981.0 346.036 0.323208 9 9.15527e-05 283.263 1 temp/skin_04_30_OF.mzML2224 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1987 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.787012 35114.0 305.27 3.91676 6 0.000717163 183.102 1 temp/skin_08_600_UB.mzML1987 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.787007 509412.0 22.7993 6.44518 3 0.00183105 284.099 1 temp/skin_04_480_OF.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00000578056 1092 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786988 41449.7 170.594 79.3248 4 0.0129395 163.133 1 temp/bld_plt1_11_120_1.mzML1092 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00013653279 925 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.786976 25328.5 141.277 5.27553 5 210.135 211.144 1 temp/bld_plt2_04_120_1.mzML925 1 related spectra of 'nortriptyline (Delta Mass:14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+2H 211.143 0.0 2.0 3.0 Positive PRIVATE-USER 211.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653279 CCMSLIB00003135259 2564 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786973 38285.6 408.308 6.68207 2 0.00140381 210.087 1 temp/bld_plt1_11_1440_1.mzML2564 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006581639 2154 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786969 85796.7 342.561 1.61604 12 0.000457764 283.263 1 temp/bld_plt1_08_30_1.mzML2154 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00005758428 479 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786968 30041.6 73.9731 2.51616 4 0.000732422 291.086 1 temp/skin_11_480_OF.mzML479 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00004694538 446 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786967 32118.7 68.2003 63.4614 4 0.0130157 205.084 1 temp/skin_08_720_UB.mzML446 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003135932 1753 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786946 38794.4 272.73 3.83343 6 0.000701904 183.102 1 temp/skin_08_60_FH.mzML1753 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642144 151 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.786931 848338.0 22.1868 7.41195 3 0.00210571 284.099 1 temp/skin_11_720_FH.mzML151 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00006675278 148 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786925 97317.9 21.9819 1.29565 2 0.000335693 259.092 1 temp/skin_04_240_OF.mzML148 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003135259 2719 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78692 39692.1 430.059 7.6989 2 0.00161743 210.088 1 temp/bld_plt2_07_720_1.mzML2719 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2674 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786918 37811.4 420.931 6.5368 2 0.00137329 210.087 1 temp/derm_000092453.mzML2674 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1659 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7869 60117.3 255.937 4.0001 6 0.000732422 183.102 1 temp/skin_10_480_FH.mzML1659 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655185 969 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78689 34171.0 146.024 1.89322 5 0.000518799 274.031 1 temp/derm_000092380.mzML969 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135259 2951 ccms_peak/raw_data/derm_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78683 55932.8 441.761 6.24628 2 0.00131226 210.087 1 temp/derm_blk_05.mzML2951 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005464034 154 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786826 48098.2 22.6867 0.802793 6 0.00012207 152.057 1 temp/skin_11_480_UB.mzML154 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00003136870 2250 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786814 89830.7 343.64 1.61604 9 0.000457764 283.263 1 temp/skin_07_360_UB.mzML2250 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013651275 1560 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.786811 43563.3 240.675 1.93766 7 0.000350952 181.122 1 temp/skin_08_720_FH.mzML1560 1 CCMSLIB00010145118 1813 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786808 44125.2 285.62 1.35357 2 0.000396729 293.098 1 temp/bld_plt1_05_600_1.mzML1813 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006679303 215 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786792 18187.3 33.2844 3.29437 3 0.000534058 162.113 1 temp/bld_plt2_03_60_1.mzML215 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA038485 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679303 CCMSLIB00013643520 1322 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78678 352996.0 198.938 11.5269 5 0.00344849 299.164 1 temp/skin_11_480_UB.mzML1322 1 CCMSLIB00005464206 368 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78677 54928.6 56.7664 0.421346 3 7.62939e-05 181.072 1 temp/skin_08_360_UB.mzML368 1 THEOPHYLLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 181.072 180.065 1.0 58-55-9 CN1C2=C(NC=N2)C(=O)N(C)C1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 1.0 Positive GNPS-MSMLS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464206 CCMSLIB00013642144 156 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.786736 518599.0 22.8252 7.62679 3 0.00216675 284.099 1 temp/skin_04_720_UB.mzML156 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00005731255 2642 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786733 50546.7 422.686 2.82121 8 0.000793457 281.248 1 temp/bld_plt1_04_240_1.mzML2642 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78673 524086.0 22.6585 7.73421 3 0.00219727 284.099 1 temp/skin_07_360_FH.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00005436240 111 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786713 124035.0 16.6287 2.08964 2 0.000762939 365.106 1 temp/skin_01_30_OF.mzML111 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135932 1678 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786698 79678.9 256.651 3.66676 6 0.000671387 183.102 1 temp/skin_03_240_UB.mzML1678 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1162 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.786692 585513.0 181.552 12.751 5 0.0038147 299.164 1 temp/skin_01_720_UB.mzML1162 1 CCMSLIB00010122956 1751 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786668 21969.0 276.877 0.594899 5 0.00012207 205.195 1 temp/bld_plt1_10_360_1.mzML1751 1 Bisabolol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1.0 CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """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""" 3.0 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122956 CCMSLIB00003139605 194 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786665 22893.1 29.6023 0.252808 6 4.57764e-05 181.072 1 temp/bld_plt2_03_720_1.mzML194 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00013643520 1164 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.786631 525609.0 180.435 12.445 5 0.00372314 299.164 1 temp/skin_03_720_FH.mzML1164 1 CCMSLIB00005726321 1365 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78663 183384.0 211.607 1.27864 3 0.000213623 167.07 1 temp/skin_04_120_FH.mzML1365 1 Massbank:UF423301 Ethylparaben|4-Hydroxybenzoate-ethyl ESI Hybrid FT Isolated Massbank Massbank M+H 167.07 0.0 1.0 121-58-4 CCOC(=O)C1=CC=C(O)C=C1 1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 Positive MASSBANK 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726321 CCMSLIB00013642144 155 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.786628 277661.0 23.0327 6.87485 3 0.00195312 284.099 1 temp/skin_02_600_FH.mzML155 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00010133244 115 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78662 388041.0 16.7208 0.584083 6 0.000137329 235.119 1 temp/skin_09_480_OF.mzML115 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135259 2801 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786618 34573.7 432.99 6.10102 2 0.00128174 210.087 1 temp/skin_05_360_UB.mzML2801 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642144 157 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.786617 347098.0 23.1225 7.84163 3 0.00222778 284.099 1 temp/skin_05_120_FH.mzML157 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003134732 2378 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786601 52179.1 365.424 3.04882 4 0.000915527 300.29 1 temp/skin_09_30_FH.mzML2378 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 1.0 544310 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) 3.0 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 CCMSLIB00010133612 1883 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786597 61971.0 285.25 41.9058 2 0.0192871 460.269 1 temp/skin_11_90_FH.mzML1883 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005463880 1852 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786571 75862.8 291.791 1.28125 12 0.000457764 357.279 1 temp/bld_plt1_07_240_1.mzML1852 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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) 1.0 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.786552 501823.0 22.838 6.0155 3 0.00170898 284.099 1 temp/skin_05_120_UB.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003136025 2006 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786546 26159.6 315.735 2.50719 3 0.000762939 304.3 1 temp/bld_plt2_trep_09_120_T1.mzML2006 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00000209586 994 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786545 217406.0 151.008 1.59562 6 0.000274658 172.133 1 temp/skin_09_30_FH.mzML994 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00005767999 1782 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786541 39782.6 276.991 1.27981 2 0.000366211 286.144 1 temp/skin_02_90_UB.mzML1782 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767999 CCMSLIB00013642144 151 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.786497 582030.0 22.8502 7.51937 3 0.00213623 284.099 1 temp/skin_01_30_OF.mzML151 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135259 3008 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786483 32450.5 448.021 6.17365 2 0.001297 210.087 1 temp/diphen_calcurve_500ngmL_2_1.mzML3008 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2774 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786476 49812.9 442.931 7.40838 2 0.0015564 210.088 1 temp/bld_plt2_10_720_1.mzML2774 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2563 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786475 32732.2 408.422 6.10102 2 0.00128174 210.087 1 temp/bld_plt1_04_600_1.mzML2563 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005731255 1893 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786457 84992.5 291.571 2.17016 7 0.000610352 281.248 1 temp/skin_05_600_FH.mzML1893 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135259 2909 ccms_peak/raw_data/diphen_calcurve_10ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786454 33140.7 437.034 6.02839 2 0.00126648 210.087 1 temp/diphen_calcurve_10ngmL_3.mzML2909 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136025 2044 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786453 45303.2 318.01 2.70776 3 0.000823975 304.3 1 temp/skin_07_30_FH.mzML2044 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005884957 353 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78633 84015.7 53.9159 73.0078 5 0.0133667 183.099 1 temp/skin_10_0_OF.mzML353 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005436240 114 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786316 86826.0 16.8261 2.00606 2 0.000732422 365.106 1 temp/skin_04_360_OF.mzML114 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005749721 1099 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786305 121251.0 171.086 0.168058 4 6.10352e-05 363.18 1 temp/skin_10_120_OF.mzML1099 1 Massbank:PR304010 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005749721 CCMSLIB00000567955 1887 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78629 72081.8 291.184 1.62762 9 0.000457764 281.247 1 temp/skin_02_720_FH.mzML1887 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643520 1304 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.786285 300121.0 200.395 11.4249 5 0.00341797 299.165 1 temp/skin_11_360_UB.mzML1304 1 CCMSLIB00010135642 1648 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786278 125133.0 259.594 0.338842 8 0.000152588 450.322 1 temp/bld_plt1_05_480_1.mzML1648 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00003136870 2254 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786263 126776.0 343.387 0.215472 9 6.10352e-05 283.263 1 temp/skin_03_1440_FH.mzML2254 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005731255 1868 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786243 52245.3 292.182 2.49569 7 0.000701904 281.248 1 temp/skin_07_120_OF.mzML1868 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135932 1660 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786237 108106.0 253.258 4.08343 6 0.000747681 183.102 1 temp/skin_05_120_OF.mzML1660 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000209586 975 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78621 158806.0 150.711 1.32968 6 0.000228882 172.133 1 temp/skin_10_480_OF.mzML975 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00003135259 2707 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786174 34299.8 432.569 7.48101 2 0.00157166 210.088 1 temp/bld_plt1_08_600_1.mzML2707 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642144 157 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.786169 500038.0 22.7274 6.5526 3 0.00186157 284.099 1 temp/skin_03_240_UB.mzML157 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003138424 1974 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786165 34358.0 314.739 30.2878 3 0.00921631 304.3 1 temp/bld_plt1_11_600_1.mzML1974 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006679654 119 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786153 556368.0 17.69 3.765 4 0.000610352 162.113 1 temp/skin_01_480_UB.mzML119 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00003135932 898 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786146 113953.0 136.488 2.91674 5 0.000534058 183.102 1 temp/skin_11_120_OF.mzML898 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003138424 2015 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786097 55883.1 316.022 30.0872 3 0.00915527 304.3 1 temp/skin_07_120_FH.mzML2015 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010152594 2263 ccms_peak/raw_data/skin_blank_12.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786086 48061.3 338.158 0.437279 2 0.00012207 279.159 1 temp/skin_blank_12.mzML2263 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006367396 347 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786083 28513.8 52.681 12.371 3 0.00360107 291.086 1 temp/skin_08_720_UB.mzML347 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00000221217 528 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786038 35857.9 82.5047 2.93552 4 0.000854492 291.086 1 temp/skin_07_240_OF.mzML528 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013642144 142 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.786037 497463.0 21.2451 6.0155 3 0.00170898 284.099 1 temp/skin_01_0_UB.mzML142 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00010145118 1324 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78603 43669.9 197.657 1.45769 3 0.000427246 293.098 1 temp/bld_plt2_blk_01.mzML1324 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.786026 551108.0 22.7873 3.32999 3 0.000946045 284.099 1 temp/skin_03_720_FH.mzML152 1 CCMSLIB00000567955 1887 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.786023 42966.6 292.447 1.3021 6 0.000366211 281.247 1 temp/skin_07_600_UB.mzML1887 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010149160 2135 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785999 48844.7 332.271 1.01646 5 0.000610352 600.469 1 temp/skin_05_480_OF.mzML2135 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005720266 2486 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785997 70031.9 386.917 1.88642 2 0.000549316 291.196 1 temp/skin_10_720_OF.mzML2486 1 Octinoxate LC-ESI Orbitrap Commercial Daniel Petras Ralph Torres M+H 291.195 291.195 1.0 CCCCC(CC)COC(=O)C=CC1=CC=C(C=C1)OC InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005720266 CCMSLIB00003139161 1864 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785994 53411.5 292.59 2.27689 10 0.000854492 375.29 1 temp/bld_plt2_11_360_1.mzML1864 1 Spectral Match to Hyodeoxycholic acid from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 375.289 392.293 1.0 83498 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 DGABKXLVXPYZII-SIBKNCMHSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139161 CCMSLIB00010145118 1561 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785978 37561.9 241.854 0.624725 3 0.000183105 293.098 1 temp/bld_plt2_08_1440_1.mzML1561 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013642144 153 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785954 475591.0 22.6795 7.94905 3 0.0022583 284.099 1 temp/skin_11_480_FH.mzML153 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003136439 136 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785925 24501.0 19.8174 0.0938676 5 3.05176e-05 325.113 1 temp/skin_10_480_FH.mzML136 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI qTof Isolated Data from PC Dorrestein Data deposited by daniel M+H-H2O 325.113 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 325.113 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:CCMSLIB00003136439 CCMSLIB00013645344 1553 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785925 99869.3 237.125 83.9158 5 0.0151978 181.122 1 temp/skin_11_600_UB.mzML1553 1 CCMSLIB00003135259 3129 ccms_peak/raw_data/diphen_calcurve_100ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785916 30721.8 465.249 6.5368 2 0.00137329 210.087 1 temp/diphen_calcurve_100ngmL_2.mzML3129 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1168 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785914 406227.0 180.895 13.057 5 0.00390625 299.164 1 temp/skin_09_600_OF.mzML1168 1 CCMSLIB00003135932 1372 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785903 84015.2 208.392 4.50011 6 0.000823975 183.102 1 temp/skin_09_30_FH.mzML1372 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642144 151 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7859 510498.0 22.2032 6.87485 3 0.00195312 284.099 1 temp/skin_09_600_UB.mzML151 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013642479 148 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785873 503798.0 21.5489 3.00774 4 0.000854492 284.099 1 temp/skin_11_0_FH.mzML148 1 CCMSLIB00005884957 350 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785866 87279.6 53.6581 72.7577 5 0.0133209 183.099 1 temp/skin_10_30_FH.mzML350 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010139970 1511 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785848 128867.0 233.212 0.0632759 7 3.05176e-05 482.293 1 temp/derm_000092447.mzML1511 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 482.293 499.297 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" BHTRKEVKTKCXOH-LBSADWJPSA-N 3.0 Positive MCE-DRUG 482.293 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:CCMSLIB00010139970 CCMSLIB00005884957 362 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785824 106015.0 54.8817 73.3411 5 0.0134277 183.099 1 temp/skin_07_240_UB.mzML362 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135796 1005 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785815 31744.0 153.864 0.788184 3 0.000213623 271.032 1 temp/bld_plt2_03_240_1.mzML1005 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005731255 2270 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785775 44232.5 353.089 1.95315 6 0.000549316 281.248 1 temp/skin_07_90_UB.mzML2270 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013643520 1159 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785769 557246.0 181.222 13.4651 5 0.00402832 299.164 1 temp/skin_02_60_OF.mzML1159 1 CCMSLIB00013651275 1573 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785766 73408.7 239.788 2.78012 6 0.00050354 181.122 1 temp/skin_11_720_FH.mzML1573 1 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785764 651480.0 22.9994 3.86709 3 0.00109863 284.099 1 temp/skin_04_600_FH.mzML155 1 CCMSLIB00003135259 2806 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785762 36602.0 431.659 6.68207 2 0.00140381 210.087 1 temp/skin_03_600_UB.mzML2806 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005464034 153 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785738 63357.2 22.5981 1.60559 6 0.000244141 152.057 1 temp/skin_03_720_OF.mzML153 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00010149160 2171 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785698 49600.0 333.352 0.304938 5 0.000183105 600.468 1 temp/skin_05_30_OF.mzML2171 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135259 2803 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785671 36527.9 428.182 6.68207 2 0.00140381 210.087 1 temp/skin_03_1440_UB.mzML2803 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010149160 2130 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785664 61224.2 331.393 1.82963 6 0.00109863 600.467 1 temp/skin_02_1440_FH.mzML2130 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010145118 1280 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785642 45598.2 197.013 1.56181 2 0.000457764 293.098 1 temp/bld_plt2_trep_09_120_T3.mzML1280 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78564 547086.0 22.5008 6.98227 3 0.00198364 284.099 1 temp/skin_03_360_FH.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003136870 2154 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785628 77688.6 342.898 0.861887 9 0.000244141 283.263 1 temp/bld_plt1_10_360_1.mzML2154 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006679126 1203 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785617 151841.0 183.749 0.27728 3 4.57764e-05 165.091 1 temp/skin_03_240_OF.mzML1203 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00005884958 354 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785608 100402.0 54.3547 72.4244 5 0.0132599 183.099 1 temp/skin_07_240_OF.mzML354 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00005731255 1880 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785601 39541.9 292.304 2.38718 7 0.000671387 281.248 1 temp/skin_01_480_UB.mzML1880 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005746713 1089 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78559 120918.0 170.175 0.67223 4 0.000244141 363.18 1 temp/skin_09_360_UB.mzML1089 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010140010 1413 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785589 24889.3 220.972 0.890725 4 0.000244141 274.092 1 temp/bld_plt2_08_480_1.mzML1413 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00013643520 1147 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785576 496988.0 180.48 12.751 5 0.0038147 299.164 1 temp/skin_09_1440_UB.mzML1147 1 CCMSLIB00010108593 260 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785567 123221.0 40.0233 3.30742 3 0.000549316 166.087 1 temp/bld_plt2_02_360_1.mzML260 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003135259 2901 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785534 46661.7 453.312 6.31891 2 0.00132751 210.087 1 temp/derm_000092422.mzML2901 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00004680092 1245 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785525 116882.0 191.182 3.45987 3 0.00149536 432.202 1 temp/bld_plt2_trep_10_120_T3.mzML1245 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003135932 1689 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785501 48880.1 263.2 6.41682 6 0.00117493 183.1 1 temp/skin_01_30_UB.mzML1689 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642144 153 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785501 573124.0 22.5927 7.51937 3 0.00213623 284.099 1 temp/skin_11_30_FH.mzML153 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013643520 1307 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7855 288660.0 199.463 12.955 5 0.00387573 299.164 1 temp/skin_03_30_FH.mzML1307 1 CCMSLIB00013642144 159 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785477 466177.0 23.1051 6.98227 3 0.00198364 284.099 1 temp/skin_04_240_UB.mzML159 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135259 2934 ccms_peak/raw_data/skin_blank_15.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785477 47746.4 439.542 6.97259 2 0.00146484 210.087 1 temp/skin_blank_15.mzML2934 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1143 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78546 348738.0 181.01 12.853 5 0.00384521 299.164 1 temp/skin_01_1440_FH.mzML1143 1 CCMSLIB00013642144 152 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785459 416409.0 22.5501 7.62679 3 0.00216675 284.099 1 temp/skin_01_600_FH.mzML152 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00010145118 134 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785451 49044.1 19.6637 0.728845 3 0.000213623 293.098 1 temp/skin_07_600_FH.mzML134 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1642 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785447 113537.0 253.406 3.75009 6 0.000686646 183.102 1 temp/skin_10_480_UB.mzML1642 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010145118 1380 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785441 50707.3 215.727 0.104121 2 3.05176e-05 293.098 1 temp/bld_plt2_trep_07_120_T2.mzML1380 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2741 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785429 35304.7 426.807 7.6989 2 0.00161743 210.088 1 temp/skin_02_240_OF.mzML2741 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655185 951 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785412 37544.7 147.343 1.78185 6 0.000488281 274.03 1 temp/bld_plt1_07_30_1.mzML951 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005435594 1481 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785411 138881.0 232.28 0.885864 12 0.000427246 482.293 1 temp/derm_000092431.mzML1481 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.293 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 482.293 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:CCMSLIB00005435594 CCMSLIB00013642870 1546 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785404 59549.9 237.329 2.86435 6 0.000518799 181.122 1 temp/skin_04_360_UB.mzML1546 1 CCMSLIB00013642144 155 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785402 575023.0 22.9615 7.19711 3 0.00204468 284.099 1 temp/skin_11_600_UB.mzML155 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00005774649 2223 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785393 64627.1 338.467 1.00539 2 0.000274658 273.185 1 temp/skin_03_1440_FH.mzML2223 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00005883630 144 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785386 126495.0 21.3151 1.71512 4 0.000289917 169.036 1 temp/bld_plt1_11_600_1.mzML144 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00013654436 2274 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78538 132349.0 346.098 43.5287 3 0.0144653 332.331 1 temp/skin_11_240_OF.mzML2274 1 CCMSLIB00003135796 993 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785333 41237.3 153.483 0.450391 3 0.00012207 271.032 1 temp/bld_plt1_09_120_1.mzML993 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013643520 1174 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785333 522370.0 181.801 12.955 5 0.00387573 299.164 1 temp/skin_09_1440_OF.mzML1174 1 CCMSLIB00003135259 2869 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78533 35373.1 444.583 7.26312 2 0.00152588 210.088 1 temp/skin_09_120_UB.mzML2869 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2774 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785329 31205.3 431.91 6.5368 2 0.00137329 210.087 1 temp/skin_05_1440_OF.mzML2774 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1157 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785323 437122.0 181.068 12.241 5 0.00366211 299.164 1 temp/skin_01_1440_UB.mzML1157 1 CCMSLIB00000221217 644 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785306 36176.9 101.512 2.621 3 0.000762939 291.086 1 temp/skin_07_120_FH.mzML644 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00004680092 1226 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785305 148171.0 191.694 2.61256 3 0.00112915 432.202 1 temp/bld_plt1_11_120_1.mzML1226 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013643520 1178 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785293 659652.0 180.703 12.955 5 0.00387573 299.164 1 temp/skin_05_480_UB.mzML1178 1 CCMSLIB00013651275 1554 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785282 38014.9 240.94 2.44313 6 0.000442505 181.122 1 temp/skin_08_1440_FH.mzML1554 1 CCMSLIB00003135932 682 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785267 199204.0 108.189 3.08341 5 0.000564575 183.102 1 temp/skin_05_240_FH.mzML682 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010150328 2390 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78526 79477.5 373.222 0.187049 5 6.10352e-05 326.305 1 temp/skin_10_60_UB.mzML2390 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150328 CCMSLIB00003135259 2724 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785259 40217.2 429.591 7.98943 2 0.00167847 210.088 1 temp/skin_07_90_FH.mzML2724 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00004680092 1246 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785255 149907.0 191.069 2.96561 3 0.00128174 432.202 1 temp/bld_plt2_05_360_1.mzML1246 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003139700 2501 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785233 51354.2 385.906 2.25574 4 0.000701904 311.165 1 temp/skin_08_720_UB.mzML2501 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 1.0 70356091 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 3.0 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 CCMSLIB00003134732 2391 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785223 36181.8 364.954 1.93092 4 0.000579834 300.29 1 temp/skin_03_0_UB.mzML2391 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 1.0 544310 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) 3.0 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 CCMSLIB00003139085 132 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785222 36736.0 19.87 2.37261 4 0.000854492 360.15 1 temp/skin_02_360_FH.mzML132 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00005435596 1502 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785212 63811.4 234.044 0.0 2 0.0 522.286 1 temp/derm_000092453.mzML1502 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+Na 522.286 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 522.286 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:CCMSLIB00005435596 CCMSLIB00003135932 1768 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785201 40205.6 269.442 2.8334 6 0.000518799 183.102 1 temp/skin_11_30_UB.mzML1768 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1275 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785198 187268.0 199.097 11.2209 5 0.00335693 299.165 1 temp/skin_02_120_FH.mzML1275 1 CCMSLIB00013655151 227 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785183 50989.0 34.8492 2.53132 5 0.000595093 235.093 1 temp/bld_plt2_02_720_1.mzML227 1 CCMSLIB00005884958 258 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785181 80000.4 39.7815 77.1749 5 0.0141296 183.1 1 temp/skin_07_0_FH.mzML258 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00000567923 2599 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785175 121163.0 414.483 2.06165 9 0.000579834 281.248 1 temp/bld_plt1_07_120_1.mzML2599 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785164 618102.0 22.9878 7.30453 3 0.0020752 284.099 1 temp/skin_11_1440_UB.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00000567955 1867 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785158 69937.5 291.562 1.08508 8 0.000305176 281.247 1 temp/skin_02_360_UB.mzML1867 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005736064 1871 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785149 72781.9 291.117 2.17016 8 0.000610352 281.248 1 temp/skin_02_90_OF.mzML1871 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003135259 3069 ccms_peak/raw_data/diphen_calcurve_250ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785146 23856.8 458.829 6.31891 2 0.00132751 210.087 1 temp/diphen_calcurve_250ngmL_3.mzML3069 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1316 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785134 266646.0 198.844 11.8329 5 0.00354004 299.164 1 temp/skin_11_1440_UB.mzML1316 1 CCMSLIB00003136765 2170 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78513 86698.9 343.259 1.29283 10 0.000366211 283.263 1 temp/bld_plt1_03_480_1.mzML2170 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135259 2994 ccms_peak/raw_data/derm_000092429.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785087 41786.7 467.36 6.7547 2 0.00141907 210.087 1 temp/derm_000092429.mzML2994 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010129864 2077 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785082 60820.9 317.638 1.33225 4 0.000549316 412.322 1 temp/skin_04_480_FH.mzML2077 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003136765 2215 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785064 75444.1 343.213 1.40057 9 0.000396729 283.263 1 temp/skin_10_240_UB.mzML2215 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003136765 2238 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78505 86760.2 346.586 0.861887 9 0.000244141 283.263 1 temp/skin_09_720_FH.mzML2238 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003136025 2071 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78505 39051.4 315.961 3.40977 3 0.0010376 304.3 1 temp/skin_01_60_FH.mzML2071 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00000567955 2320 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785049 19923.6 362.753 1.41061 5 0.000396729 281.247 1 temp/skin_07_30_UB.mzML2320 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010140010 1412 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785047 29539.8 220.886 0.445362 4 0.00012207 274.092 1 temp/bld_plt1_05_480_1.mzML1412 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00010114338 2257 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785036 71126.6 344.673 1.72576 8 0.000457764 265.253 1 temp/skin_03_600_UB.mzML2257 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785034 585897.0 22.2053 3.11516 3 0.00088501 284.099 1 temp/skin_05_360_FH.mzML152 1 CCMSLIB00003135259 2673 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.785017 31616.8 425.189 7.33575 2 0.00154114 210.088 1 temp/bld_plt2_07_480_1.mzML2673 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651275 1579 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.785013 56283.6 240.498 3.20135 6 0.000579834 181.122 1 temp/skin_05_600_UB.mzML1579 1 CCMSLIB00000223091 344 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784996 31900.8 52.9982 2.51616 4 0.000732422 291.086 1 temp/skin_10_360_OF.mzML344 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003135259 2781 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784995 40842.5 427.702 6.97259 2 0.00146484 210.087 1 temp/skin_05_240_OF.mzML2781 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1294 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78499 59517.9 197.346 1.56181 3 0.000457764 293.098 1 temp/bld_plt2_09_720_1.mzML1294 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643520 1304 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784985 395363.0 198.823 11.1189 5 0.00332642 299.165 1 temp/skin_05_0_FH.mzML1304 1 CCMSLIB00010140012 1410 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784981 23110.0 220.083 0.668044 3 0.000183105 274.092 1 temp/bld_plt2_07_0_1.mzML1410 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00003135259 2748 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784979 40592.4 424.904 7.04522 2 0.0014801 210.087 1 temp/skin_04_480_FH.mzML2748 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655151 331 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784968 30178.6 50.9201 2.53132 5 0.000595093 235.093 1 temp/bld_plt2_02_120_1.mzML331 1 CCMSLIB00005884957 353 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784957 92274.7 54.8532 73.2578 5 0.0134125 183.099 1 temp/skin_07_90_UB.mzML353 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013650598 1689 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784937 40636.5 259.687 0.75896 8 0.000167847 221.154 1 temp/skin_11_60_FH.mzML1689 1 CCMSLIB00013642144 152 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784917 391016.0 22.6711 6.33776 3 0.00180054 284.099 1 temp/skin_02_60_OF.mzML152 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00000223091 326 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784913 26378.2 49.5527 3.25004 4 0.000946045 291.086 1 temp/skin_09_720_OF.mzML326 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013655151 415 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784902 41468.3 63.7591 2.14189 5 0.00050354 235.092 1 temp/bld_plt1_07_120_1.mzML415 1 CCMSLIB00013643520 1172 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784872 643096.0 180.551 12.241 5 0.00366211 299.164 1 temp/skin_10_480_OF.mzML1172 1 CCMSLIB00005774649 2187 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784853 66668.6 339.755 0.446841 4 0.00012207 273.185 1 temp/skin_07_240_OF.mzML2187 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784842 536050.0 22.9958 3.54483 3 0.00100708 284.099 1 temp/skin_05_600_UB.mzML155 1 CCMSLIB00010133612 1931 ccms_peak/raw_data/condition_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784838 83868.1 282.657 41.9058 2 0.0192871 460.269 1 temp/condition_02.mzML1931 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00000221217 330 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784835 28229.1 50.4436 2.41132 3 0.000701904 291.086 1 temp/skin_05_120_OF.mzML330 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013651275 1530 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784796 43013.7 240.326 2.52738 6 0.000457764 181.122 1 temp/skin_07_60_OF.mzML1530 1 CCMSLIB00006581639 2251 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784794 114439.0 344.542 0.430943 12 0.00012207 283.263 1 temp/skin_03_120_OF.mzML2251 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00013642144 157 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784786 503581.0 23.2946 7.62679 3 0.00216675 284.099 1 temp/skin_11_360_UB.mzML157 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00000577480 2193 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784782 257473.0 338.61 9.04763 3 0.00387573 428.374 1 temp/skin_07_720_OF.mzML2193 1 Sorbitane Monooleate - Polysorbate 20 in-source fragment LC-ESI qTof Lysate PDorrestein AMelnik M+H 428.37 0.0 0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 3.0 Positive GNPS-LIBRARY 428.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H44O6 NWGKJDSIEKMTRX-UHFFFAOYSA-N NWGKJDSIEKMTRX Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577480 CCMSLIB00013655185 966 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784775 37887.1 147.416 1.89322 6 0.000518799 274.031 1 temp/bld_plt2_03_1440_1.mzML966 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00010145118 1544 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784742 39744.0 246.231 0.0 2 0.0 293.098 1 temp/bld_plt2_07_240_1.mzML1544 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005738623 2753 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784696 27846.1 437.737 0.218582 4 6.10352e-05 279.232 1 temp/bld_plt2_02_360_1.mzML2753 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005883630 160 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784688 52363.7 23.9195 1.26377 5 0.000213623 169.036 1 temp/bld_plt1_08_30_1.mzML160 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005733471 2308 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784682 33611.7 364.731 3.68928 5 0.0010376 281.248 1 temp/bld_plt2_01_1440_1.mzML2308 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00013645245 149 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784662 478525.0 22.3242 3.65225 3 0.0010376 284.099 1 temp/skin_03_0_FH.mzML149 1 CCMSLIB00006685308 1422 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784653 96624.0 213.882 0.572212 10 0.000305176 533.326 1 temp/derm_000092455.mzML1422 1 TAUROCHOLIC ACID ESI qTof isolated MoNA MoNA:MoNA036579 M+NH4 533.326 0.0 1.0 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""" 3.0 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:CCMSLIB00006685308 CCMSLIB00013642144 153 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784651 476891.0 22.2492 7.84163 3 0.00222778 284.099 1 temp/skin_02_720_UB.mzML153 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013643520 1175 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78465 302826.0 180.877 12.853 5 0.00384521 299.164 1 temp/skin_08_600_UB.mzML1175 1 CCMSLIB00003135932 1866 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784648 53443.7 287.257 4.41677 6 0.000808716 183.102 1 temp/skin_10_120_FH.mzML1866 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1164 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784643 353803.0 181.212 12.343 5 0.00369263 299.164 1 temp/skin_10_240_OF.mzML1164 1 CCMSLIB00000567923 2151 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784641 44046.8 328.366 2.17016 9 0.000610352 281.248 1 temp/skin_03_90_FH.mzML2151 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005884957 196 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784614 116261.0 29.1504 85.5924 5 0.0156708 183.102 1 temp/skin_09_600_UB.mzML196 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003136870 2204 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784614 119629.0 343.228 0.754151 9 0.000213623 283.263 1 temp/skin_08_120_UB.mzML2204 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2770 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784593 25995.9 423.978 7.9168 2 0.00166321 210.088 1 temp/skin_11_30_FH.mzML2770 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1303 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784581 246543.0 200.323 12.547 5 0.00375366 299.164 1 temp/skin_05_120_UB.mzML1303 1 CCMSLIB00013643520 1155 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784565 681066.0 180.522 12.955 5 0.00387573 299.164 1 temp/skin_05_240_FH.mzML1155 1 CCMSLIB00005738623 1784 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784555 43127.3 276.876 0.655747 6 0.000183105 279.232 1 temp/skin_08_60_OF.mzML1784 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2820 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784542 33710.7 432.658 7.55364 2 0.00158691 210.088 1 temp/bld_plt1_blk_02.mzML2820 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2191 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784516 93092.5 343.239 1.5083 8 0.000427246 283.263 1 temp/bld_plt2_trep_10_120_T3.mzML2191 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 1802 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784499 55114.3 276.567 1.2022 6 0.000335693 279.232 1 temp/skin_11_360_FH.mzML1802 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010114338 2234 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784475 33716.8 343.382 1.95586 7 0.000518799 265.252 1 temp/skin_11_360_FH.mzML2234 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006679780 211 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784474 44979.7 31.5284 0.337077 4 6.10352e-05 181.072 1 temp/skin_09_30_FH.mzML211 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00000578056 1127 ccms_peak/raw_data/diphen_1ulmL_test_LC_newmethod.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784471 300546.0 168.196 79.9796 4 0.0130463 163.133 1 temp/diphen_1ulmL_test_LC_newmethod.mzML1127 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00013643520 1161 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784468 232885.0 181.664 13.6691 5 0.00408936 299.164 1 temp/skin_09_60_OF.mzML1161 1 CCMSLIB00013642144 153 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784468 522981.0 22.3925 7.62679 3 0.00216675 284.099 1 temp/skin_10_600_FH.mzML153 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135259 2464 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784463 43387.5 392.654 6.97259 2 0.00146484 210.087 1 temp/bld_plt1_10_360_1.mzML2464 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010132844 1617 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784459 271615.0 258.165 0.810266 10 0.000335693 414.301 1 temp/bld_plt2_07_240_1.mzML1617 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00003135259 2704 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784454 39752.8 432.782 7.19048 2 0.00151062 210.088 1 temp/bld_plt2_08_09_1.mzML2704 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010118559 1253 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784444 121800.0 194.588 2.67538 6 0.000457764 171.102 1 temp/skin_07_90_UB.mzML1253 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00003135932 1698 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784394 50741.1 257.602 4.66678 6 0.000854492 183.102 1 temp/skin_09_360_FH.mzML1698 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010145118 1650 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784392 33831.2 261.619 1.04121 2 0.000305176 293.098 1 temp/bld_plt2_09_480_1.mzML1650 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643520 1166 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784391 545933.0 180.529 12.649 5 0.00378418 299.164 1 temp/skin_04_30_FH.mzML1166 1 CCMSLIB00003135932 1773 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784359 51804.0 272.554 4.2501 6 0.000778198 183.102 1 temp/skin_04_120_OF.mzML1773 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010145118 1476 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784338 53415.4 228.173 1.35357 2 0.000396729 293.098 1 temp/bld_plt2_09_90_1.mzML1476 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643520 1175 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784331 505388.0 180.485 12.649 5 0.00378418 299.164 1 temp/skin_03_720_UB.mzML1175 1 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784331 479916.0 22.7124 6.87485 3 0.00195312 284.099 1 temp/skin_04_360_UB.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135932 1988 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784322 47727.4 302.854 3.66676 6 0.000671387 183.102 1 temp/skin_03_90_FH.mzML1988 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642144 151 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784314 327924.0 22.6204 7.30453 3 0.0020752 284.099 1 temp/skin_02_0_UB.mzML151 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00000209586 974 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784307 434744.0 150.392 1.41833 6 0.000244141 172.133 1 temp/skin_09_0_OF.mzML974 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784303 543665.0 22.4923 2.90032 3 0.000823975 284.099 1 temp/skin_03_30_OF.mzML153 1 CCMSLIB00006679126 1201 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784282 149114.0 183.637 0.739412 3 0.00012207 165.091 1 temp/skin_03_120_OF.mzML1201 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00010118559 1602 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784279 128985.0 243.573 3.478 6 0.000595093 171.101 1 temp/skin_03_120_FH.mzML1602 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784257 357444.0 23.1172 3.11516 3 0.00088501 284.099 1 temp/skin_10_0_FH.mzML156 1 CCMSLIB00006679960 2248 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784251 144157.0 342.772 0.323208 11 9.15527e-05 283.263 1 temp/skin_03_360_OF.mzML2248 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010125870 2630 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784234 32336.6 416.426 1.25602 6 0.000335693 267.268 1 temp/derm_000092384.mzML2630 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00013643520 1161 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784217 350290.0 180.566 12.853 5 0.00384521 299.164 1 temp/skin_01_120_FH.mzML1161 1 CCMSLIB00010145118 714 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784211 51556.8 106.079 1.24945 3 0.000366211 293.098 1 temp/bld_plt1_blk_04.mzML714 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010149160 2159 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784197 69109.2 332.8 0.304938 5 0.000183105 600.468 1 temp/skin_05_120_FH.mzML2159 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013642900 1634 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78416 922972.0 247.195 4.92969 6 0.00146484 297.149 1 temp/skin_11_1440_UB.mzML1634 1 CCMSLIB00013654623 1035 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784147 28889.2 159.31 3.57198 5 0.00106812 299.027 1 temp/bld_plt1_trep_07_120_T2.mzML1035 1 CCMSLIB00006366412 331 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784145 27818.8 50.9683 13.2097 3 0.00384521 291.086 1 temp/skin_05_120_FH.mzML331 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013643520 1309 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784135 260691.0 199.552 12.037 5 0.00360107 299.164 1 temp/skin_11_1440_OF.mzML1309 1 CCMSLIB00013643520 1158 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784132 394140.0 180.593 12.649 5 0.00378418 299.164 1 temp/skin_09_600_UB.mzML1158 1 CCMSLIB00013655185 944 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784096 34281.2 146.737 2.11595 6 0.000579834 274.031 1 temp/bld_plt1_11_1440_1.mzML944 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013645994 1848 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78409 20147.8 286.897 0.330257 5 9.15527e-05 277.216 1 temp/skin_08_60_OF.mzML1848 1 CCMSLIB00013645344 1550 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784081 92366.6 235.739 83.7473 6 0.0151672 181.122 1 temp/skin_11_240_UB.mzML1550 1 CCMSLIB00013642144 158 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784078 349013.0 22.9609 6.98227 3 0.00198364 284.099 1 temp/skin_09_600_OF.mzML158 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013643520 1171 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784076 567132.0 179.761 12.241 5 0.00366211 299.164 1 temp/skin_04_600_OF.mzML1171 1 CCMSLIB00003135932 1669 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784068 66154.9 256.658 4.0001 6 0.000732422 183.102 1 temp/skin_05_120_FH.mzML1669 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784065 397712.0 23.1987 3.43741 3 0.000976562 284.099 1 temp/skin_01_360_UB.mzML156 1 CCMSLIB00005884957 347 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78406 91166.9 54.1368 73.5078 5 0.0134583 183.099 1 temp/skin_10_0_FH.mzML347 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.784014 306863.0 22.6951 3.75967 3 0.00106812 284.099 1 temp/skin_07_30_FH.mzML156 1 CCMSLIB00003139605 196 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784013 19961.9 30.053 0.758423 5 0.000137329 181.072 1 temp/bld_plt2_04_360_1.mzML196 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00005726321 1350 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.784001 198486.0 211.498 2.73995 3 0.000457764 167.07 1 temp/skin_07_90_FH.mzML1350 1 Massbank:UF423301 Ethylparaben|4-Hydroxybenzoate-ethyl ESI Hybrid FT Isolated Massbank Massbank M+H 167.07 0.0 1.0 121-58-4 CCOC(=O)C1=CC=C(O)C=C1 1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 Positive MASSBANK 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726321 CCMSLIB00010108593 177 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783987 52053.6 27.0497 3.0318 3 0.00050354 166.087 1 temp/bld_plt2_blk_04.mzML177 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013643522 1477 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783982 25950.7 228.738 4.95384 6 0.00137329 277.216 1 temp/skin_09_240_OF.mzML1477 1 CCMSLIB00010114338 2256 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783974 42601.5 345.84 1.61071 7 0.000427246 265.253 1 temp/skin_05_480_UB.mzML2256 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135969 1163 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78397 123279.0 179.612 2.22949 6 0.00038147 171.102 1 temp/derm_000092385.mzML1163 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135969 CCMSLIB00005884957 175 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783965 81803.3 26.4763 84.759 5 0.0155182 183.102 1 temp/skin_01_360_FH.mzML175 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013647550 2192 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783956 49381.1 346.24 1.92841 3 0.000640869 332.332 1 temp/bld_plt2_10_240_1.mzML2192 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00003135932 1759 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783954 56958.2 268.74 4.08343 6 0.000747681 183.102 1 temp/skin_05_120_OF.mzML1759 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435780 107 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783926 360024.0 16.2141 4.2617 9 0.00134277 315.08 1 temp/bld_plt2_trep_10_120_T2.mzML107 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00000424785 396 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783922 64298.0 61.3312 6.06741 2 0.00109863 181.072 1 temp/bld_plt2_02_1440_1.mzML396 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00003135259 2680 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783911 39688.1 427.274 7.26312 2 0.00152588 210.088 1 temp/bld_plt1_07_120_1.mzML2680 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 101 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783907 158688.0 15.0048 0.416483 2 0.00012207 293.098 1 temp/bld_plt2_09_90_1.mzML101 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 2007 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7839 45757.6 306.615 4.2501 6 0.000778198 183.102 1 temp/skin_03_600_FH.mzML2007 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435780 109 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783898 417654.0 16.4604 4.55227 11 0.00143433 315.08 1 temp/bld_plt1_trep_09_120_T2.mzML109 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013645245 157 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783895 361461.0 22.8381 3.11516 3 0.00088501 284.099 1 temp/skin_04_60_UB.mzML157 1 CCMSLIB00010149160 2142 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783894 49440.1 334.772 4.47242 6 0.00268555 600.471 1 temp/skin_01_240_UB.mzML2142 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013654623 1033 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783893 36359.8 159.782 2.95964 6 0.00088501 299.027 1 temp/bld_plt1_01_600_1.mzML1033 1 CCMSLIB00003138424 2005 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783885 48199.2 313.74 30.5887 3 0.00930786 304.3 1 temp/bld_plt1_trep_09_120_T2.mzML2005 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783876 414559.0 22.8106 3.32999 3 0.000946045 284.099 1 temp/skin_04_720_OF.mzML152 1 CCMSLIB00010139965 1531 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783875 60577.4 233.779 0.920228 9 0.000427246 464.283 1 temp/derm_000092378.mzML1531 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 464.283 499.297 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" BHTRKEVKTKCXOH-LBSADWJPSA-N 3.0 Positive MCE-DRUG 464.283 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:CCMSLIB00010139965 CCMSLIB00003135259 2666 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783851 40432.9 423.474 7.84417 2 0.00164795 210.088 1 temp/bld_plt2_03_120_1.mzML2666 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1291 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783833 246975.0 198.853 11.935 5 0.00357056 299.164 1 temp/skin_08_720_OF.mzML1291 1 CCMSLIB00003136493 199 ccms_peak/raw_data/skin_09_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783829 52505.7 29.3735 1.25837 5 0.000259399 206.139 1 temp/skin_09_90_OF.mzML199 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00005738623 2634 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783818 29569.9 416.449 0.655747 5 0.000183105 279.232 1 temp/bld_plt1_09_360_1.mzML2634 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136870 2267 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783816 114562.0 344.516 2.04698 9 0.000579834 283.264 1 temp/bld_plt1_trep_07_120_T1.mzML2267 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000205818 295 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783814 114492.0 45.2696 1.74558 3 0.000289917 166.086 1 temp/bld_plt1_10_0_1.mzML295 1 Massbank:CE000283 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)CC(C(=O)O)N 1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00000205818 CCMSLIB00010118560 1572 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78381 27018.8 243.44 81.2513 5 0.0153656 189.127 1 temp/skin_10_600_FH.mzML1572 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010118560 CCMSLIB00013651272 1990 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783767 79473.1 307.297 0.357209 5 9.15527e-05 256.3 1 temp/skin_10_60_FH.mzML1990 1 CCMSLIB00010114338 2691 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783765 36359.1 413.205 2.07092 7 0.000549316 265.252 1 temp/skin_02_1440_UB.mzML2691 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010145118 103 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783765 181953.0 15.3607 0.520604 3 0.000152588 293.098 1 temp/bld_plt2_05_90_1.mzML103 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643520 1300 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783757 214516.0 199.676 12.547 5 0.00375366 299.164 1 temp/skin_05_1440_UB.mzML1300 1 CCMSLIB00003135932 1657 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78375 124292.0 253.668 4.33344 6 0.000793457 183.102 1 temp/skin_05_360_OF.mzML1657 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654763 1369 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783745 56750.7 214.378 1.45768 2 0.000396729 272.165 1 temp/bld_plt1_04_60_1.mzML1369 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783735 332969.0 22.9277 3.54483 3 0.00100708 284.099 1 temp/skin_10_60_UB.mzML155 1 CCMSLIB00013645245 157 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783731 229246.0 23.324 3.86709 3 0.00109863 284.099 1 temp/skin_08_600_FH.mzML157 1 CCMSLIB00003135259 2724 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783724 36071.8 429.544 6.7547 2 0.00141907 210.087 1 temp/skin_07_120_OF.mzML2724 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654763 1371 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783718 44232.6 214.151 0.897032 2 0.000244141 272.165 1 temp/bld_plt2_08_480_1.mzML1371 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013645344 1542 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783718 46195.6 238.133 84.1686 5 0.0152435 181.122 1 temp/skin_05_1440_OF.mzML1542 1 CCMSLIB00010125664 2292 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783712 50556.5 346.978 1.38061 8 0.000366211 265.253 1 temp/skin_11_90_FH.mzML2292 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013643520 1170 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783707 493222.0 181.518 13.057 5 0.00390625 299.164 1 temp/skin_05_60_OF.mzML1170 1 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783687 307559.0 23.0602 3.22258 3 0.000915527 284.099 1 temp/skin_02_30_OF.mzML153 1 CCMSLIB00013643520 1180 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783675 546192.0 180.467 12.343 5 0.00369263 299.164 1 temp/skin_04_600_UB.mzML1180 1 CCMSLIB00003136765 2674 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783665 74561.3 414.417 0.430943 9 0.00012207 283.263 1 temp/skin_02_1440_OF.mzML2674 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135259 2798 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783647 29871.9 438.022 6.60944 3 0.00138855 210.087 1 temp/skin_10_240_FH.mzML2798 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78363 622887.0 22.7367 6.44518 3 0.00183105 284.099 1 temp/skin_11_600_OF.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013642144 150 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783606 434923.0 22.5278 6.66002 3 0.00189209 284.099 1 temp/skin_02_480_FH.mzML150 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00010114338 2250 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783592 46624.6 346.145 2.07092 6 0.000549316 265.252 1 temp/skin_05_360_UB.mzML2250 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010145118 1366 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78358 49783.3 212.64 0.104121 2 3.05176e-05 293.098 1 temp/bld_plt2_02_720_1.mzML1366 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013655151 231 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78358 44047.9 35.1465 2.85585 5 0.000671387 235.093 1 temp/bld_plt2_trep_09_120_T3.mzML231 1 CCMSLIB00000567955 2072 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783574 14766.4 326.253 2.7127 5 0.000762939 281.248 1 temp/bld_plt2_01_480_1.mzML2072 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136870 2209 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783544 73586.0 343.158 0.969623 10 0.000274658 283.263 1 temp/skin_01_480_UB.mzML2209 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006581639 2238 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783528 90702.3 344.853 0.323208 12 9.15527e-05 283.263 1 temp/skin_03_240_FH.mzML2238 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00003135259 2725 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783515 38013.3 431.642 6.68207 2 0.00140381 210.087 1 temp/derm_000092372.mzML2725 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006679595 390 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783499 119734.0 58.9949 0.0 2 0.0 181.072 1 temp/skin_03_90_OF.mzML390 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00003135259 2916 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783483 26524.2 458.394 6.39154 2 0.00134277 210.087 1 temp/derm_000092407.mzML2916 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1169 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783482 332287.0 181.713 12.445 6 0.00372314 299.164 1 temp/skin_08_90_OF.mzML1169 1 CCMSLIB00003135932 1627 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783481 122018.0 253.224 4.33344 6 0.000793457 183.102 1 temp/skin_07_1440_OF.mzML1627 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884957 967 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783474 76241.9 148.6 85.1757 5 0.0155945 183.102 1 temp/derm_000092433.mzML967 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003139278 1623 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783469 58977.8 254.495 2.69796 10 0.00100708 373.274 1 temp/bld_plt1_07_30_1.mzML1623 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Nediljko Budisa Data deposited by daniel M+H-2H2O 373.275 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.275 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139278 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783465 469340.0 22.6986 3.43741 3 0.000976562 284.099 1 temp/skin_04_240_FH.mzML154 1 CCMSLIB00010125664 2167 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783459 23610.1 341.864 0.460203 7 0.00012207 265.253 1 temp/bld_plt2_01_480_1.mzML2167 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00003135259 2905 ccms_peak/raw_data/diphen_calcurve_500ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783457 29335.1 429.173 6.10102 2 0.00128174 210.087 1 temp/diphen_calcurve_500ngmL_3.mzML2905 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006581639 2620 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783453 150814.0 413.93 1.5083 12 0.000427246 283.263 1 temp/bld_plt2_08_60_1.mzML2620 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00003135932 1874 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783448 67090.3 285.366 3.75009 6 0.000686646 183.102 1 temp/skin_05_240_OF.mzML1874 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003139384 131 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783442 98921.9 19.7233 1.77162 6 0.000350952 198.097 1 temp/skin_07_480_FH.mzML131 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00003135932 1850 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783441 67613.0 284.893 3.91676 6 0.000717163 183.102 1 temp/skin_05_720_UB.mzML1850 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642738 2197 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783431 105420.0 341.948 3.58134 4 0.00119019 332.331 1 temp/skin_09_60_OF.mzML2197 1 CCMSLIB00005758428 343 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783416 33254.1 52.3763 3.25004 4 0.000946045 291.086 1 temp/skin_05_360_UB.mzML343 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783414 258979.0 22.8493 4.08193 3 0.00115967 284.099 1 temp/skin_05_0_UB.mzML155 1 CCMSLIB00013654764 1294 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783363 77327.0 201.818 7.30942 2 0.00177002 242.154 1 temp/bld_plt1_05_60_1.mzML1294 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00003137539 1191 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78336 2380430.0 183.091 11.1548 3 0.00344849 309.145 1 temp/skin_04_0_UB.mzML1191 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00005758428 465 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783346 29272.3 71.4876 1.99196 4 0.000579834 291.086 1 temp/skin_11_120_FH.mzML465 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00010140010 1378 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783327 39242.0 219.271 0.890725 4 0.000244141 274.092 1 temp/bld_plt1_02_480_1.mzML1378 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00003136870 2208 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783316 88353.4 344.449 0.215472 9 6.10352e-05 283.263 1 temp/skin_02_90_UB.mzML2208 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 2643 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783315 29525.9 419.195 0.327873 5 9.15527e-05 279.232 1 temp/bld_plt2_trep_09_120_T1.mzML2643 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004680092 1244 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783309 142941.0 192.245 3.17744 2 0.00137329 432.202 1 temp/bld_plt2_01_240_1.mzML1244 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783304 563683.0 22.6752 7.73421 3 0.00219727 284.099 1 temp/skin_03_90_FH.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00000424785 366 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783294 58311.5 56.0514 5.30899 2 0.000961304 181.072 1 temp/skin_08_720_OF.mzML366 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00010152336 2540 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783288 190638.0 396.142 0.169372 6 6.10352e-05 360.363 1 temp/derm_000092449.mzML2540 1 Cetalkonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 360.362 360.362 1.0 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 3.0 Positive MCE-DRUG 360.362 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QDYLMAYUEZBUFO-UHFFFAOYSA-N QDYLMAYUEZBUFO Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152336 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783273 344133.0 22.8878 3.32999 3 0.000946045 284.099 1 temp/skin_09_30_FH.mzML154 1 CCMSLIB00003135932 1940 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783268 56178.3 301.568 2.8334 6 0.000518799 183.102 1 temp/skin_01_720_UB.mzML1940 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 2575 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783257 48178.0 398.57 1.95315 8 0.000549316 281.248 1 temp/skin_02_720_OF.mzML2575 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006681690 119 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783246 48413.4 17.7243 0.346588 3 6.10352e-05 176.103 1 temp/derm_000092424.mzML119 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00005435780 224 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7832 47626.1 34.5029 3.29313 4 0.0010376 315.08 1 temp/bld_plt2_10_30_1.mzML224 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783195 400900.0 23.1136 2.57806 3 0.000732422 284.099 1 temp/skin_01_480_OF.mzML155 1 CCMSLIB00010125664 2181 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78319 16748.4 342.418 0.115051 5 3.05176e-05 265.253 1 temp/bld_plt2_07_720_1.mzML2181 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00003135932 1672 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783182 48609.5 256.93 3.00007 6 0.000549316 183.102 1 temp/skin_09_480_FH.mzML1672 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010133244 112 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783175 327799.0 16.5352 0.454287 6 0.000106812 235.119 1 temp/skin_03_600_OF.mzML112 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00000209586 952 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783174 160912.0 150.667 0.531872 6 9.15527e-05 172.133 1 temp/skin_08_240_OF.mzML952 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00013647550 2244 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783166 74180.7 346.765 0.734631 4 0.000244141 332.331 1 temp/skin_09_1440_OF.mzML2244 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00005738623 1807 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783132 62139.0 277.313 0.109291 7 3.05176e-05 279.232 1 temp/skin_03_0_FH.mzML1807 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1653 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783131 63814.9 256.962 4.16677 6 0.000762939 183.102 1 temp/skin_02_120_FH.mzML1653 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1764 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783126 40071.7 272.889 4.50011 6 0.000823975 183.102 1 temp/skin_10_90_FH.mzML1764 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654763 1373 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783117 49869.7 213.7 0.784903 2 0.000213623 272.165 1 temp/bld_plt1_05_600_1.mzML1373 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00006116799 199 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783103 29686.5 30.6983 0.0842692 4 1.52588e-05 181.072 1 temp/bld_plt2_04_120_1.mzML199 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116799 CCMSLIB00013642144 157 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783098 434174.0 23.0314 7.19711 3 0.00204468 284.099 1 temp/skin_05_120_OF.mzML157 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013643520 1294 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783097 281232.0 199.552 11.935 5 0.00357056 299.164 1 temp/skin_04_240_UB.mzML1294 1 CCMSLIB00003136870 2222 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783095 112620.0 344.499 0.107736 9 3.05176e-05 283.263 1 temp/skin_05_60_OF.mzML2222 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013645245 160 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783081 412701.0 23.2144 3.54483 3 0.00100708 284.099 1 temp/skin_09_360_OF.mzML160 1 CCMSLIB00005884957 268 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783058 89294.0 41.0189 78.3417 5 0.0143433 183.1 1 temp/skin_07_0_OF.mzML268 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010108415 1337 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783053 68901.7 206.775 0.252061 11 9.15527e-05 363.217 1 temp/bld_plt2_05_0_1.mzML1337 1 Cobadex CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 363.217 0.0 1.0 CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1""" 3.0 Positive BERKELEY-LAB 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-UHFFFAOYSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010108415 CCMSLIB00013642144 148 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78305 679281.0 22.0543 6.12292 3 0.0017395 284.099 1 temp/skin_11_120_UB.mzML148 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00006116579 1778 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783031 46974.6 277.343 0.106651 3 3.05176e-05 286.144 1 temp/skin_07_30_OF.mzML1778 1 Piperine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 286.144 0.0 1.0 c1cc2c(cc1/C=C/C=C/C(=O)N3CCCCC3)OCO2 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+ 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 286.144 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116579 CCMSLIB00005758428 331 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783024 27816.6 50.9542 1.78228 4 0.000518799 291.086 1 temp/skin_04_30_FH.mzML331 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00003135932 848 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783017 86474.8 134.42 3.08341 5 0.000564575 183.102 1 temp/skin_07_60_FH.mzML848 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1843 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.783014 46010.7 285.849 3.75009 6 0.000686646 183.102 1 temp/skin_10_240_OF.mzML1843 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645624 2566 ccms_peak/raw_data/derm_000092443.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.783007 92669.8 397.98 0.186557 8 0.00012207 654.332 1 temp/derm_000092443.mzML2566 1 CCMSLIB00005436240 117 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782996 59053.8 17.2204 3.09267 2 0.00112915 365.106 1 temp/skin_07_90_FH.mzML117 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00006581639 2158 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782969 108162.0 343.973 2.04698 14 0.000579834 283.264 1 temp/bld_plt2_09_480_1.mzML2158 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00013642144 150 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782951 479584.0 21.9981 6.44518 3 0.00183105 284.099 1 temp/skin_10_600_OF.mzML150 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00010114338 2690 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78295 117564.0 415.415 0.460203 8 0.00012207 265.253 1 temp/skin_08_720_UB.mzML2690 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013642144 153 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782918 461904.0 22.9666 6.23034 3 0.00177002 284.099 1 temp/skin_02_360_FH.mzML153 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013643520 1301 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782893 307848.0 199.701 11.6289 5 0.003479 299.164 1 temp/skin_04_480_UB.mzML1301 1 CCMSLIB00003136765 2228 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782833 83310.1 346.85 0.969623 11 0.000274658 283.263 1 temp/skin_02_60_OF.mzML2228 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005435514 1485 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782833 116738.0 232.431 0.476512 11 0.000213623 448.306 1 temp/bld_plt1_05_600_1.mzML1485 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00003135932 1761 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782826 44400.2 275.855 3.91676 6 0.000717163 183.102 1 temp/skin_01_1440_FH.mzML1761 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005749721 1122 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782819 138524.0 171.254 0.0840288 4 3.05176e-05 363.18 1 temp/skin_03_480_UB.mzML1122 1 Massbank:PR304010 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005749721 CCMSLIB00010125664 2651 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782814 37932.5 414.664 0.920407 7 0.000244141 265.253 1 temp/skin_01_720_UB.mzML2651 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013643520 1166 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78281 587741.0 181.526 12.139 5 0.00363159 299.164 1 temp/skin_10_30_UB.mzML1166 1 CCMSLIB00013655185 958 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782788 31750.3 147.638 2.22732 6 0.000610352 274.031 1 temp/bld_plt2_03_30_1.mzML958 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013643520 1177 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782769 521933.0 180.507 12.649 5 0.00378418 299.164 1 temp/skin_05_600_OF.mzML1177 1 CCMSLIB00005733471 2321 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782764 37558.2 363.784 1.73613 5 0.000488281 281.247 1 temp/skin_01_90_OF.mzML2321 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00005884957 1674 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782739 69335.2 260.679 85.4258 7 0.0156403 183.102 1 temp/bld_plt2_04_120_1.mzML1674 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013642144 152 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782735 415262.0 22.543 7.51937 3 0.00213623 284.099 1 temp/skin_01_480_UB.mzML152 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00005738623 2533 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782717 25795.0 404.324 0.109291 5 3.05176e-05 279.232 1 temp/bld_plt1_08_240_1.mzML2533 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654436 2241 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782701 157745.0 344.464 42.1512 3 0.0140076 332.331 1 temp/skin_11_360_FH.mzML2241 1 CCMSLIB00003135259 2713 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7827 42373.5 426.071 5.88312 2 0.00123596 210.087 1 temp/skin_07_30_UB.mzML2713 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654763 1377 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782697 38549.6 214.143 0.897032 2 0.000244141 272.165 1 temp/bld_plt2_04_360_1.mzML1377 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013643520 1150 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782688 424425.0 180.766 13.5671 5 0.00405884 299.164 1 temp/skin_01_90_UB.mzML1150 1 CCMSLIB00005738623 2234 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782666 249279.0 343.38 0.327873 8 9.15527e-05 279.232 1 temp/skin_10_480_OF.mzML2234 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013650559 1872 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782662 91433.0 288.355 1.55055 7 0.000457764 295.227 1 temp/skin_04_240_UB.mzML1872 1 CCMSLIB00013642144 159 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782647 304879.0 23.1842 7.73421 3 0.00219727 284.099 1 temp/skin_07_600_OF.mzML159 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00000209586 959 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782645 116172.0 149.729 1.32968 6 0.000228882 172.133 1 temp/skin_08_1440_FH.mzML959 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00006681219 196 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78263 188612.0 29.7369 0.261401 5 4.57764e-05 175.119 1 temp/skin_02_1440_FH.mzML196 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00000205903 148 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782629 39908.7 21.9981 1.89919 4 0.000457764 241.031 1 temp/bld_plt1_09_60_1.mzML148 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00010114338 2615 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782619 51829.4 411.817 0.690305 7 0.000183105 265.253 1 temp/bld_plt2_01_30_1.mzML2615 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782607 551921.0 22.8415 3.32999 3 0.000946045 284.099 1 temp/skin_11_240_UB.mzML156 1 CCMSLIB00013645927 1848 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782603 57435.6 287.647 0.51685 6 0.000152588 295.227 1 temp/skin_07_90_OF.mzML1848 1 CCMSLIB00010114338 2639 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7826 17746.0 411.626 0.115051 6 3.05176e-05 265.253 1 temp/skin_01_480_UB.mzML2639 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003136870 2252 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782588 43615.3 344.124 1.72377 9 0.000488281 283.263 1 temp/bld_plt1_blk_05.mzML2252 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003137464 2451 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782582 47712.3 388.987 2.04035 7 0.000549316 269.227 1 temp/bld_plt1_03_90_1.mzML2451 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00010129864 2023 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782578 39440.3 314.809 0.592113 4 0.000244141 412.321 1 temp/skin_09_1440_FH.mzML2023 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003136493 188 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78257 53982.2 27.6022 1.77652 5 0.000366211 206.139 1 temp/skin_09_720_OF.mzML188 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00003135259 2740 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78252 35585.5 428.994 6.82733 2 0.00143433 210.087 1 temp/skin_07_360_FH.mzML2740 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 512 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782513 44867.6 75.8505 0.728845 3 0.000213623 293.098 1 temp/bld_plt1_blk_01.mzML512 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003138966 1579 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782507 145810.0 242.817 2.85374 5 0.000488281 171.102 1 temp/skin_05_600_FH.mzML1579 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00005436240 115 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782482 66714.2 17.0717 2.75833 2 0.00100708 365.106 1 temp/skin_11_60_OF.mzML115 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013643520 1301 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782446 201594.0 199.783 12.649 5 0.00378418 299.164 1 temp/skin_04_60_FH.mzML1301 1 CCMSLIB00010145118 96 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78244 85970.8 14.3882 0.728845 2 0.000213623 293.098 1 temp/bld_plt2_03_60_1.mzML96 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010114338 2657 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782413 32863.3 412.122 1.84081 7 0.000488281 265.253 1 temp/skin_02_360_FH.mzML2657 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013643520 1191 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782405 653579.0 180.863 13.9751 5 0.00418091 299.164 1 temp/skin_11_120_UB.mzML1191 1 CCMSLIB00005731255 1877 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782401 44333.8 292.611 2.7127 6 0.000762939 281.248 1 temp/skin_04_1440_OF.mzML1877 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135259 2840 ccms_peak/raw_data/skin_blank_30.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782381 34508.1 427.395 7.40838 2 0.0015564 210.088 1 temp/skin_blank_30.mzML2840 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2686 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782372 47177.4 423.172 7.98943 2 0.00167847 210.088 1 temp/bld_plt2_trep_09_120_T2.mzML2686 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1300 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782369 231745.0 199.824 12.139 5 0.00363159 299.164 1 temp/skin_04_360_UB.mzML1300 1 CCMSLIB00010133245 143 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782366 35059.9 21.6987 0.71388 5 0.000167847 235.119 1 temp/skin_01_240_FH.mzML143 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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:CCMSLIB00010133245 CCMSLIB00005738623 2335 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782357 60616.6 372.378 0.874329 5 0.000244141 279.232 1 temp/bld_plt1_03_360_1.mzML2335 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1880 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782254 38179.6 292.487 4.0001 6 0.000732422 183.102 1 temp/skin_01_480_FH.mzML1880 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000222904 100 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782232 381489.0 14.6926 2.21712 2 0.00050354 227.113 1 temp/skin_09_720_OF.mzML100 1 Massbank:PR100073 L-Carnosine|beta-Ala-His|beta-Alanyl-L-histidine|L-Ignotine ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 227.114 0.0 1.0 305-84-0 NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1 1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 3.0 Positive MASSBANK 227.114 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222904 CCMSLIB00013643520 1175 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782223 429648.0 180.019 11.935 5 0.00357056 299.164 1 temp/skin_09_120_UB.mzML1175 1 CCMSLIB00013642144 156 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782221 371892.0 22.9765 7.51937 3 0.00213623 284.099 1 temp/skin_08_60_OF.mzML156 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00010145118 1563 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782218 45369.5 243.291 0.208242 2 6.10352e-05 293.098 1 temp/bld_plt2_04_90_1.mzML1563 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006553938 2374 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782206 31320.7 367.085 9.00608 4 0.00253296 281.247 1 temp/skin_02_720_OF.mzML2374 1 linoleic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 281.25 280.24 1.0 O=C(O)CCCCCCCC=CCC=CCCCCC InChI=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) 1.0 Positive BMDMS-NP 281.25 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-UHFFFAOYSA-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:CCMSLIB00006553938 CCMSLIB00005762905 195 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7822 29600.6 29.6611 0.69321 4 0.000152588 220.118 1 temp/bld_plt2_08_60_1.mzML195 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1.0 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 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)/t7-/m0/s1 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00010114338 2269 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782166 56383.2 345.312 1.15051 7 0.000305176 265.253 1 temp/skin_11_360_OF.mzML2269 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003136870 2262 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782158 99810.6 344.585 0.646415 9 0.000183105 283.263 1 temp/skin_11_30_OF.mzML2262 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643520 1283 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782138 163246.0 199.746 12.751 5 0.0038147 299.164 1 temp/skin_03_0_OF.mzML1283 1 CCMSLIB00003135259 3109 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782137 27283.0 479.257 6.68207 2 0.00140381 210.087 1 temp/derm_000092375.mzML3109 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642144 152 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.782135 390636.0 22.4256 7.73421 3 0.00219727 284.099 1 temp/skin_10_240_UB.mzML152 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00005464207 103 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782131 1455210.0 15.2743 7.89038 5 0.00160217 203.052 1 temp/derm_000092416.mzML103 1 THEOPHYLLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 203.054 180.065 1.0 58-55-9 CN1C2=C(NC=N2)C(=O)N(C)C1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 1.0 Positive GNPS-MSMLS 203.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464207 CCMSLIB00003136765 2211 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782091 94821.3 342.733 0.754151 10 0.000213623 283.263 1 temp/skin_07_720_FH.mzML2211 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135259 2809 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782077 36053.0 428.527 8.49785 2 0.00178528 210.088 1 temp/bld_plt2_blk_02.mzML2809 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003137228 958 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782042 913957.0 147.511 2.47716 5 0.000671387 271.032 1 temp/skin_03_90_OF.mzML958 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 1.0 144821 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) 3.0 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 CCMSLIB00010145053 215 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782029 30291.5 33.2648 0.269126 4 4.57764e-05 170.092 1 temp/bld_plt1_11_480_1.mzML215 1 1-Methyl-L-histidine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 170.092 169.085 1.0 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 3.0 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:CCMSLIB00010145053 CCMSLIB00013642144 153 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78202 361568.0 22.5103 7.41195 3 0.00210571 284.099 1 temp/skin_09_720_FH.mzML153 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135259 2966 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78202 38893.8 467.049 6.46417 2 0.00135803 210.087 1 temp/derm_000092415.mzML2966 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2865 ccms_peak/raw_data/skin_blank_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.782019 30875.8 427.829 5.73786 2 0.00120544 210.087 1 temp/skin_blank_01.mzML2865 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 188 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781989 77555.7 28.4498 84.9257 5 0.0155487 183.102 1 temp/skin_01_90_UB.mzML188 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003136870 2226 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781988 114482.0 343.419 0.107736 10 3.05176e-05 283.263 1 temp/skin_04_360_FH.mzML2226 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010149160 2167 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781969 80617.5 331.919 0.406584 5 0.000244141 600.468 1 temp/skin_05_600_UB.mzML2167 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781949 532721.0 22.5452 7.62679 3 0.00216675 284.099 1 temp/skin_05_720_UB.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013642144 152 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781949 492204.0 22.0831 7.19711 3 0.00204468 284.099 1 temp/skin_03_0_UB.mzML152 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135259 2752 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781937 37601.8 429.772 8.20732 2 0.00172424 210.088 1 temp/skin_01_480_UB.mzML2752 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000221670 219 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781933 111511.0 32.1798 86.9935 3 0.0153198 176.118 1 temp/skin_03_120_UB.mzML219 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00000205644 291 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781922 154378.0 45.2339 2.29682 2 0.00038147 166.086 1 temp/bld_plt1_05_600_1.mzML291 1 Massbank:CE000038 Phenylalanine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 166.086 0.0 1.0 C1=CC=C(C=C1)C[C@@H](C(=O)O)N 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 3.0 Positive MASSBANK 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00000205644 CCMSLIB00003137276 156 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781912 36805.0 22.8775 18.565 5 0.00282288 152.057 1 temp/skin_01_1440_UB.mzML156 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 152.054 0.0 1.0 73405 3.0 Positive GNPS-NIST14-MATCHES 152.054 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137276 CCMSLIB00013642738 2278 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7819 207141.0 348.99 2.93853 4 0.000976562 332.331 1 temp/skin_02_720_UB.mzML2278 1 CCMSLIB00013655185 974 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781897 42170.0 149.037 1.89322 7 0.000518799 274.031 1 temp/bld_plt2_08_60_1.mzML974 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013643520 1282 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781878 191005.0 199.932 11.8329 5 0.00354004 299.164 1 temp/skin_07_600_FH.mzML1282 1 CCMSLIB00013642144 156 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781845 441482.0 22.7849 6.33776 3 0.00180054 284.099 1 temp/skin_04_60_FH.mzML156 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00010138889 1654 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781813 85522.2 257.444 0.515624 10 0.000213623 414.301 1 temp/bld_plt2_03_240_1.mzML1654 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 0.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010138889 CCMSLIB00005435514 1477 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781806 83467.3 233.664 0.544585 11 0.000244141 448.306 1 temp/bld_plt1_01_120_1.mzML1477 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00013643526 163 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781786 124027.0 23.8883 1.20573 4 0.000259399 215.139 1 temp/skin_09_480_UB.mzML163 1 CCMSLIB00013643520 1153 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781781 441755.0 181.3 13.1591 5 0.00393677 299.164 1 temp/skin_02_480_FH.mzML1153 1 CCMSLIB00003136765 2201 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781756 85249.8 343.065 1.83151 10 0.000518799 283.264 1 temp/skin_08_120_OF.mzML2201 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013643520 1162 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78172 526485.0 180.565 12.445 5 0.00372314 299.164 1 temp/skin_10_60_OF.mzML1162 1 CCMSLIB00003135932 1730 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781704 52473.7 267.625 4.08343 6 0.000747681 183.102 1 temp/skin_08_0_UB.mzML1730 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 2366 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781665 79186.6 363.028 2.17016 8 0.000610352 281.248 1 temp/skin_04_600_UB.mzML2366 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 1644 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781643 114135.0 253.908 3.58342 6 0.000656128 183.102 1 temp/skin_10_1440_UB.mzML1644 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2195 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781609 105822.0 343.623 0.323208 9 9.15527e-05 283.263 1 temp/skin_08_1440_OF.mzML2195 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000578056 1094 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781582 38936.1 170.574 79.4183 4 0.0129547 163.133 1 temp/bld_plt1_04_600_1.mzML1094 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00010114542 2641 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781581 29120.8 417.348 1.48438 5 0.000396729 267.268 1 temp/derm_000092447.mzML2641 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00010145118 1507 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781579 50049.2 235.663 0.624725 3 0.000183105 293.098 1 temp/bld_plt2_02_1440_1.mzML1507 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000567955 2800 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781576 60824.7 448.341 2.82121 6 0.000793457 281.248 1 temp/bld_plt2_03_30_1.mzML2800 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 1623 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781552 87816.3 253.191 3.58342 6 0.000656128 183.102 1 temp/skin_08_1440_OF.mzML1623 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651275 1565 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781543 59414.4 240.171 2.27464 6 0.000411987 181.122 1 temp/skin_05_1440_UB.mzML1565 1 CCMSLIB00005884958 175 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781532 72615.1 26.1154 86.0091 5 0.0157471 183.102 1 temp/skin_08_60_FH.mzML175 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00013655185 936 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781532 32629.4 146.731 2.78415 6 0.000762939 274.031 1 temp/bld_plt1_07_1440_1.mzML936 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005884957 356 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781513 100257.0 55.0735 73.0911 5 0.013382 183.099 1 temp/skin_04_1440_UB.mzML356 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013645245 165 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781513 160470.0 23.8252 3.43741 4 0.000976562 284.099 1 temp/skin_07_120_UB.mzML165 1 CCMSLIB00003135259 2664 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781511 30152.5 417.805 6.82733 2 0.00143433 210.087 1 temp/bld_plt2_09_240_1.mzML2664 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005735992 1791 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781508 95193.5 274.887 46.1973 2 0.0151062 327.008 1 temp/skin_03_1440_OF.mzML1791 1 Massbank:EQ332002 Niclosamide|5-chloro-N-(2-chloro-4-nitrophenyl)-2-hydroxybenzamide ESI Hybrid FT Isolated Massbank Massbank M+H 326.993 0.0 1.0 50-65-7 C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O 1S/C13H8Cl2N2O4/c14-7-1-4-12(18)9(5-7)13(19)16-11-3-2-8(17(20)21)6-10(11)15/h1-6,18H,(H,16,19) 3.0 Positive MASSBANK 326.993 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RJMUSRYZPJIFPJ-UHFFFAOYSA-N RJMUSRYZPJIFPJ Benzenoids Benzene and substituted derivatives Anilides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005735992 CCMSLIB00005726205 1535 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781496 42166.5 237.435 1.42948 2 0.000274658 192.138 1 temp/skin_07_720_FH.mzML1535 1 Massbank:UF417603 DEET|Diethyltoluamide|N,N-Diethyl-3-methylbenzamide ESI Hybrid FT Isolated Massbank Massbank M+H 192.138 0.0 1.0 134-62-3 CCN(CC)C(=O)C1=CC=CC(C)=C1 1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 3.0 Positive MASSBANK 192.138 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H17NO MMOXZBCLCQITDF-UHFFFAOYSA-N MMOXZBCLCQITDF Benzenoids Benzene and substituted derivatives Toluenes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726205 CCMSLIB00006367396 499 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781495 32909.1 77.098 13.5242 3 0.00393677 291.086 1 temp/skin_09_30_OF.mzML499 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00005738623 2610 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781492 41885.9 417.906 0.655747 5 0.000183105 279.232 1 temp/bld_plt2_03_30_1.mzML2610 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781466 276374.0 22.5934 2.57806 3 0.000732422 284.099 1 temp/skin_09_30_OF.mzML154 1 CCMSLIB00013654764 1292 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781465 77044.0 200.714 7.30942 2 0.00177002 242.154 1 temp/bld_plt1_01_600_1.mzML1292 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00006681219 372 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781464 32049.4 56.4466 0.174268 5 3.05176e-05 175.119 1 temp/skin_07_480_UB.mzML372 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010149160 2156 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781449 88402.5 331.089 1.93127 6 0.00115967 600.467 1 temp/skin_05_360_FH.mzML2156 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006679126 1194 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781449 119866.0 183.67 0.27728 3 4.57764e-05 165.091 1 temp/skin_07_240_UB.mzML1194 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00013645344 1558 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781432 85281.9 236.528 84.0001 5 0.015213 181.122 1 temp/skin_11_480_OF.mzML1558 1 CCMSLIB00006685308 1373 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781418 111055.0 213.488 0.801098 9 0.000427246 533.326 1 temp/derm_000092453.mzML1373 1 TAUROCHOLIC ACID ESI qTof isolated MoNA MoNA:MoNA036579 M+NH4 533.326 0.0 1.0 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""" 3.0 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:CCMSLIB00006685308 CCMSLIB00003136765 2666 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781413 57547.8 416.335 0.754151 10 0.000213623 283.263 1 temp/skin_02_90_UB.mzML2666 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00006679595 373 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78141 62085.1 56.4885 0.758423 2 0.000137329 181.072 1 temp/skin_09_0_FH.mzML373 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00013643520 1150 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78138 471791.0 180.878 12.751 5 0.0038147 299.164 1 temp/skin_07_1440_UB.mzML1150 1 CCMSLIB00010152594 2271 ccms_peak/raw_data/skin_blank_11.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781342 45651.7 337.593 0.327959 2 9.15527e-05 279.159 1 temp/skin_blank_11.mzML2271 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135932 1661 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781335 55858.0 256.466 3.75009 6 0.000686646 183.102 1 temp/skin_09_240_UB.mzML1661 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006366743 349 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781316 17386.4 53.4663 14.0484 2 0.00408936 291.086 1 temp/skin_01_60_FH.mzML349 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00010145118 413 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781314 38855.4 61.8016 0.728845 2 0.000213623 293.098 1 temp/bld_plt2_blk_04.mzML413 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010151846 216 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781309 28075.1 33.4988 0.623889 5 0.000137329 220.118 1 temp/bld_plt1_04_600_1.mzML216 1 pantothenic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 220.118 219.111 0.0 CC(C)(CO)[C@@H](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)/t7-/m0/s1""" GHOKWGTUZJEAQD-ZETCQYMHSA-N 3.0 Positive MCE-DRUG 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151846 CCMSLIB00010151338 2474 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781303 83503.2 382.587 0.919591 3 0.000366211 398.233 1 temp/skin_05_0_UB.mzML2474 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00000567955 1908 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781298 47847.1 293.126 2.38718 7 0.000671387 281.248 1 temp/skin_03_0_FH.mzML1908 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000209586 965 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781297 128578.0 150.756 1.15239 6 0.000198364 172.133 1 temp/skin_01_480_FH.mzML965 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00013642144 158 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781296 367405.0 23.2664 7.62679 3 0.00216675 284.099 1 temp/skin_10_90_UB.mzML158 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78129 532383.0 22.5246 2.2558 3 0.000640869 284.099 1 temp/skin_11_30_UB.mzML152 1 CCMSLIB00013643816 1312 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78127 185837.0 200.129 3.47342 5 0.000976562 281.154 1 temp/skin_09_90_OF_20200811221253.mzML1312 1 CCMSLIB00005738623 1816 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781259 77420.8 276.135 0.109291 6 3.05176e-05 279.232 1 temp/skin_03_360_OF.mzML1816 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 1.0 463-40-1 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- 3.0 Positive MASSBANK 279.232 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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 CCMSLIB00000209586 958 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781247 196311.0 149.968 0.443227 6 7.62939e-05 172.133 1 temp/skin_02_480_OF.mzML958 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00010114338 2144 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781228 31824.4 343.704 0.575254 7 0.000152588 265.253 1 temp/bld_plt1_02_480_1.mzML2144 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135932 1639 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781225 123298.0 253.143 4.08343 6 0.000747681 183.102 1 temp/skin_08_30_OF.mzML1639 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2263 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78122 57297.0 343.08 2.47792 8 0.000701904 283.264 1 temp/bld_plt1_blk_04.mzML2263 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013645994 1508 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781204 61257.8 229.812 0.550429 6 0.000152588 277.216 1 temp/skin_11_1440_OF.mzML1508 1 CCMSLIB00013642144 150 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781191 518799.0 22.6055 6.66002 3 0.00189209 284.099 1 temp/skin_05_1440_UB.mzML150 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013643520 1165 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781162 347180.0 181.322 11.935 5 0.00357056 299.164 1 temp/skin_02_90_OF.mzML1165 1 CCMSLIB00010130194 481 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781161 31165.6 75.2757 0.223194 2 4.57764e-05 205.097 1 temp/bld_plt1_01_0_1.mzML481 1 DL-Tryptophan ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 205.097 204.09 1.0 NC(Cc1c[nH]c2ccccc12)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)""" QIVBCDIJIAJPQS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00010130194 CCMSLIB00013643520 1274 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781159 210102.0 199.313 11.0169 5 0.0032959 299.165 1 temp/skin_08_120_UB.mzML1274 1 CCMSLIB00013645245 150 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781144 768089.0 22.1541 2.90032 3 0.000823975 284.099 1 temp/skin_03_120_OF.mzML150 1 CCMSLIB00005884957 353 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781131 92613.8 54.6005 74.0079 5 0.0135498 183.1 1 temp/skin_01_30_UB.mzML353 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006366743 326 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781131 25266.7 50.1466 13.3146 3 0.00387573 291.086 1 temp/skin_01_720_UB.mzML326 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00010118559 1267 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781129 206244.0 194.368 2.05113 5 0.000350952 171.102 1 temp/skin_03_360_FH.mzML1267 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00003136025 2030 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781125 26197.8 314.963 3.10891 3 0.000946045 304.3 1 temp/derm_000092375.mzML2030 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005738623 2708 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781094 17527.4 428.138 0.874329 3 0.000244141 279.232 1 temp/bld_plt2_08_60_1.mzML2708 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1886 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781085 50075.8 289.224 4.08343 6 0.000747681 183.102 1 temp/skin_09_720_UB.mzML1886 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2585 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781084 133523.0 415.002 1.18509 9 0.000335693 283.263 1 temp/bld_plt1_02_600_1.mzML2585 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000567955 1870 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781083 41970.7 292.671 2.27867 7 0.000640869 281.248 1 temp/skin_07_60_OF.mzML1870 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006367396 593 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781063 32663.4 92.1537 13.0 3 0.00378418 291.086 1 temp/skin_09_600_UB.mzML593 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00000567955 2118 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781061 34172.8 328.691 0.868065 8 0.000244141 281.247 1 temp/skin_07_240_OF.mzML2118 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643520 1297 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781054 193285.0 199.472 12.139 5 0.00363159 299.164 1 temp/skin_09_480_UB.mzML1297 1 CCMSLIB00013655185 951 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78105 47382.8 146.623 2.11595 6 0.000579834 274.031 1 temp/bld_plt1_09_120_1.mzML951 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005738623 2073 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.781009 60845.9 322.835 1.31149 5 0.000366211 279.232 1 temp/skin_02_30_OF.mzML2073 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1190 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.781002 528224.0 183.136 12.037 5 0.00360107 299.164 1 temp/skin_09_720_FH.mzML1190 1 CCMSLIB00013654436 2261 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.780988 133100.0 345.652 43.2532 3 0.0143738 332.331 1 temp/skin_11_120_FH.mzML2261 1 CCMSLIB00003135259 2945 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780986 41202.7 461.566 7.19048 2 0.00151062 210.088 1 temp/derm_000092380.mzML2945 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 1881 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78096 54971.0 292.247 2.27867 6 0.000640869 281.248 1 temp/skin_08_60_OF.mzML1881 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643520 1196 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78095 752648.0 180.434 11.8329 5 0.00354004 299.164 1 temp/skin_11_30_FH.mzML1196 1 CCMSLIB00003135259 2791 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780948 26142.1 434.322 5.01155 2 0.00105286 210.087 1 temp/skin_04_240_OF.mzML2791 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884963 187 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780934 84757.4 28.4457 85.009 6 0.015564 183.102 1 temp/skin_07_30_UB.mzML187 1 D-SORBITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 50-70-4 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 1.0 Positive GNPS-LIBRARY 183.086 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H14O6 FBPFZTCFMRRESA-JGWLITMVSA-N FBPFZTCFMRRESA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005884963 CCMSLIB00000578056 100 ccms_peak/raw_data/diphen_calcurve_blk_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780931 48132.7 15.2588 79.9796 4 0.0130463 163.133 1 temp/diphen_calcurve_blk_1.mzML100 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00004694538 448 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780917 41441.5 68.0525 64.6518 3 0.0132599 205.084 1 temp/skin_11_600_OF.mzML448 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00013647550 2182 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.780893 62668.3 346.792 2.11206 4 0.000701904 332.332 1 temp/bld_plt1_05_60_1.mzML2182 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00005738623 2708 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780878 28956.4 431.096 0.327873 5 9.15527e-05 279.232 1 temp/bld_plt1_01_60_1.mzML2708 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 897 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780871 117897.0 136.744 2.8334 5 0.000518799 183.102 1 temp/skin_03_30_FH.mzML897 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005731255 1873 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780859 53251.1 291.284 1.84464 7 0.000518799 281.248 1 temp/skin_04_30_OF.mzML1873 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013643520 1302 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.780838 163482.0 199.474 11.8329 5 0.00354004 299.164 1 temp/skin_09_480_FH.mzML1302 1 CCMSLIB00010149160 2121 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780831 55228.9 330.759 1.93127 5 0.00115967 600.469 1 temp/skin_01_360_UB.mzML2121 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005883947 446 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780812 47577.0 69.5655 64.3542 5 0.0131989 205.084 1 temp/skin_07_120_OF.mzML446 1 D-TRYPTOPHAN - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883947 CCMSLIB00010150325 2398 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780811 77844.7 373.987 0.187049 7 6.10352e-05 326.305 1 temp/skin_01_600_UB.mzML2398 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00005738623 1791 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780806 40336.2 277.138 0.109291 5 3.05176e-05 279.232 1 temp/skin_08_0_UB.mzML1791 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000578056 1033 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7808 23106.1 159.548 80.4473 4 0.0131226 163.133 1 temp/bld_plt1_10_600_1.mzML1033 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00013643520 1152 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.780789 307693.0 180.959 12.649 5 0.00378418 299.164 1 temp/skin_10_60_UB.mzML1152 1 CCMSLIB00005435594 1526 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780785 83003.1 233.611 1.13897 10 0.000549316 482.294 1 temp/derm_000092424.mzML1526 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.293 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 482.293 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:CCMSLIB00005435594 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.780783 269559.0 22.9409 3.11516 4 0.00088501 284.099 1 temp/skin_08_1440_UB.mzML154 1 CCMSLIB00005731255 2547 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780769 32080.7 396.434 2.92972 9 0.000823975 281.248 1 temp/skin_01_480_UB.mzML2547 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003137324 112 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780743 61577.6 16.6039 2.16486 4 0.000350952 162.113 1 temp/derm_000092431.mzML112 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00003135932 1757 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780729 42452.9 271.934 4.16677 6 0.000762939 183.102 1 temp/skin_10_600_FH.mzML1757 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010148019 1910 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780722 55700.4 294.423 0.914644 7 0.000274658 300.29 1 temp/skin_09_120_FH.mzML1910 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003136528 2456 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780712 32700.4 387.634 2.04035 7 0.000549316 269.227 1 temp/bld_plt2_05_360_1.mzML2456 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00013642144 152 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.780687 339560.0 22.8281 6.66002 3 0.00189209 284.099 1 temp/skin_11_0_UB.mzML152 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003136956 2725 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780678 72477.6 432.889 2.81571 2 0.00164795 585.271 1 temp/bld_plt2_05_0_1.mzML2725 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003136870 2217 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780655 109857.0 344.602 0.430943 9 0.00012207 283.263 1 temp/skin_08_480_UB.mzML2217 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2534 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780644 31402.9 405.911 7.48101 2 0.00157166 210.088 1 temp/bld_plt1_09_60_1.mzML2534 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006116803 188 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780633 25012.6 28.9452 0.589884 3 0.000106812 181.072 1 temp/bld_plt1_05_240_1.mzML188 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116803 CCMSLIB00003135259 2776 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780612 37079.7 435.158 6.89996 2 0.00144958 210.087 1 temp/skin_01_720_UB.mzML2776 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2861 ccms_peak/raw_data/skin_blank_06.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780608 34521.0 429.684 6.17365 2 0.001297 210.087 1 temp/skin_blank_06.mzML2861 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006681219 301 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780596 26768.3 45.0011 0.174268 4 3.05176e-05 175.119 1 temp/skin_04_90_UB.mzML301 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003136870 2205 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780595 67685.5 343.983 0.538679 9 0.000152588 283.263 1 temp/skin_01_720_OF.mzML2205 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2836 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780584 35845.4 428.508 7.48101 2 0.00157166 210.088 1 temp/bld_plt2_blk_05.mzML2836 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1343 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78056 59584.5 208.847 3.16674 6 0.000579834 183.102 1 temp/skin_07_0_OF.mzML1343 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642738 2215 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.780557 246144.0 349.798 3.67316 4 0.0012207 332.331 1 temp/derm_000092384.mzML2215 1 CCMSLIB00003139085 130 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780529 37521.4 19.2355 1.86419 5 0.000671387 360.15 1 temp/skin_01_90_UB.mzML130 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00013649052 1782 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.780523 65517.7 271.067 0.728563 10 0.000213623 293.211 1 temp/skin_05_240_OF.mzML1782 1 CCMSLIB00003136870 2253 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78052 76339.4 343.504 0.754151 8 0.000213623 283.263 1 temp/skin_01_600_OF.mzML2253 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005731255 1884 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780511 63037.3 291.728 2.06165 6 0.000579834 281.248 1 temp/skin_08_480_FH.mzML1884 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010133244 109 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780501 336965.0 16.1363 0.648982 6 0.000152588 235.119 1 temp/skin_05_240_OF.mzML109 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00006366743 312 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780491 21827.8 47.4382 13.2097 2 0.00384521 291.086 1 temp/skin_11_720_UB.mzML312 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00003137498 152 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780481 638554.0 22.1516 64.2176 6 0.0112457 175.108 1 temp/skin_07_480_OF.mzML152 1 Spectral Match to L-Arginine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 175.119 174.112 1.0 74793 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 3.0 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:CCMSLIB00003137498 CCMSLIB00013654763 1371 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.780432 61350.6 213.97 0.448516 2 0.00012207 272.165 1 temp/bld_plt2_09_480_1.mzML1371 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013643520 1297 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.780428 284092.0 199.679 12.445 5 0.00372314 299.164 1 temp/skin_05_360_UB.mzML1297 1 CCMSLIB00010145118 1366 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780424 63755.8 211.811 0.312362 3 9.15527e-05 293.098 1 temp/bld_plt2_10_240_1.mzML1366 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643520 1299 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.780418 215361.0 199.296 11.6289 5 0.003479 299.164 1 temp/skin_05_600_OF.mzML1299 1 CCMSLIB00003135259 2981 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780416 32246.9 460.615 6.68207 2 0.00140381 210.087 1 temp/derm_000092455.mzML2981 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1162 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.780405 643751.0 180.959 12.547 5 0.00375366 299.164 1 temp/skin_01_480_FH.mzML1162 1 CCMSLIB00003135259 2909 ccms_peak/raw_data/skin_blank_18.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780404 27798.4 435.422 7.11785 2 0.00149536 210.087 1 temp/skin_blank_18.mzML2909 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 21 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780402 46223.2 3.27144 0.937087 3 0.000274658 293.098 1 temp/bld_plt1_03_360_1.mzML21 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005883845 112 ccms_peak/raw_data/skin_blank_08.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780395 61199.8 17.1222 1.92745 5 0.000350952 182.081 1 temp/skin_blank_08.mzML112 1 L-TYROSINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883845 CCMSLIB00003135932 1860 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780372 61748.5 286.453 3.08341 6 0.000564575 183.102 1 temp/skin_05_360_UB.mzML1860 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000209586 977 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780367 158431.0 151.114 1.06374 6 0.000183105 172.133 1 temp/skin_05_1440_OF.mzML977 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00010114338 2248 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780357 49462.2 345.068 1.84081 7 0.000488281 265.253 1 temp/skin_05_1440_FH.mzML2248 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135932 1655 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78035 87876.6 253.724 3.75009 6 0.000686646 183.102 1 temp/skin_03_0_FH.mzML1655 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000209586 1709 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780277 88922.8 262.423 1.50697 6 0.000259399 172.133 1 temp/skin_04_720_FH.mzML1709 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00010145118 1754 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780267 34517.1 276.394 0.104121 2 3.05176e-05 293.098 1 temp/bld_plt2_08_480_1.mzML1754 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.780267 336575.0 22.7912 2.7929 3 0.000793457 284.099 1 temp/skin_05_90_FH.mzML155 1 CCMSLIB00005746713 1110 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780261 109854.0 171.264 0.252086 4 9.15527e-05 363.18 1 temp/skin_02_360_FH.mzML1110 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003135259 2687 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780255 32151.3 420.815 6.82733 2 0.00143433 210.087 1 temp/derm_000092448.mzML2687 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003060632 1016 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780254 32047.8 154.607 0.337793 2 9.15527e-05 271.032 1 temp/bld_plt2_01_30_1.mzML1016 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00013643520 1305 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.780247 350376.0 199.702 11.8329 5 0.00354004 299.164 1 temp/skin_03_120_UB.mzML1305 1 CCMSLIB00003135932 1998 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78023 36676.1 305.633 4.33344 5 182.095 183.102 2 temp/skin_04_600_UB.mzML1998 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010152594 2278 ccms_peak/raw_data/skin_blank_10.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780228 49847.7 339.485 0.327959 3 9.15527e-05 279.159 1 temp/skin_blank_10.mzML2278 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010149160 2127 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780222 62555.7 331.979 0.711522 6 0.000427246 600.468 1 temp/skin_04_0_OF.mzML2127 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003136765 2575 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780221 47458.6 415.236 2.58566 9 0.000732422 283.264 1 temp/bld_plt2_07_240_1.mzML2575 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135259 2723 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780217 38938.9 426.213 7.33575 2 0.00154114 210.088 1 temp/skin_05_240_FH.mzML2723 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738688 2641 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780188 26346.7 425.999 1.53008 5 0.000427246 279.232 1 temp/bld_plt2_07_240_1.mzML2641 1 Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1.0 463-40-1 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- 3.0 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:CCMSLIB00005738688 CCMSLIB00005738623 1953 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780184 25675.3 311.025 1.31149 5 0.000366211 279.232 1 temp/bld_plt2_03_720_1.mzML1953 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010129864 2050 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780174 65130.6 315.123 2.36845 4 0.000976562 412.322 1 temp/skin_04_720_FH.mzML2050 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003135259 2698 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78017 35778.9 421.1 5.51997 2 0.00115967 210.087 1 temp/derm_000092449.mzML2698 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2882 ccms_peak/raw_data/skin_blank_04_20200808033839.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780151 33490.2 430.759 5.95575 2 0.00125122 210.087 1 temp/skin_blank_04_20200808033839.mzML2882 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005436240 118 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.78015 55909.2 17.6691 1.92247 2 0.000701904 365.106 1 temp/skin_01_1440_FH.mzML118 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00006367888 523 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780135 22598.7 81.684 12.6855 2 0.00369263 291.086 1 temp/skin_04_30_FH.mzML523 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367888 CCMSLIB00010149160 2119 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780128 73415.6 326.371 1.01646 5 0.000610352 600.469 1 temp/skin_04_240_FH.mzML2119 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135932 1764 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780117 43888.8 273.37 4.16677 6 0.000762939 183.102 1 temp/skin_10_1440_FH.mzML1764 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1181 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.780093 548009.0 182.339 11.935 6 0.00357056 299.164 1 temp/skin_11_60_FH.mzML1181 1 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.780091 217287.0 22.9027 3.54483 3 0.00100708 284.099 1 temp/skin_08_60_UB.mzML156 1 CCMSLIB00006679960 2226 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780084 66283.5 343.514 0.646415 10 0.000183105 283.263 1 temp/skin_05_90_OF.mzML2226 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.78007 571199.0 22.5766 3.97451 3 0.00112915 284.099 1 temp/skin_11_240_OF.mzML153 1 CCMSLIB00003135259 2827 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780054 32356.3 435.095 6.39154 2 0.00134277 210.087 1 temp/skin_11_1440_OF.mzML2827 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2782 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780049 36113.8 433.824 5.81049 2 0.0012207 210.087 1 temp/skin_04_120_FH.mzML2782 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2473 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780049 36764.4 394.249 8.71574 2 0.00183105 210.088 1 temp/bld_plt2_10_720_1.mzML2473 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 2574 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780038 23673.5 396.902 2.17016 7 0.000610352 281.248 1 temp/skin_04_480_UB.mzML2574 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 1651 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780006 45103.2 256.858 4.16677 6 0.000762939 183.102 1 temp/skin_09_0_UB.mzML1651 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010118559 1249 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.780001 118229.0 194.627 2.85374 6 0.000488281 171.102 1 temp/skin_03_0_OF.mzML1249 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00005731255 2327 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779995 41474.8 364.628 1.41061 6 0.000396729 281.247 1 temp/skin_07_480_FH.mzML2327 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003136765 2171 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779993 55360.6 342.757 1.40057 10 0.000396729 283.263 1 temp/bld_plt1_04_60_1.mzML2171 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779982 430550.0 22.6166 6.44518 2 0.00183105 284.099 1 temp/skin_01_60_FH.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00005884957 182 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779963 71711.6 27.5683 86.1758 5 0.0157776 183.102 1 temp/skin_07_120_FH.mzML182 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2345 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779912 26628.0 373.444 6.68207 2 0.00140381 210.087 1 temp/bld_plt1_10_360_1.mzML2345 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1654 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779899 64498.4 257.15 3.33341 6 0.000610352 183.102 1 temp/skin_05_60_UB.mzML1654 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003137464 2441 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779898 35935.4 386.532 2.26706 7 0.000610352 269.227 1 temp/bld_plt2_05_0_1.mzML2441 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00013643520 1280 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779877 186656.0 199.448 12.649 5 0.00378418 299.164 1 temp/skin_08_1440_UB.mzML1280 1 CCMSLIB00013654764 1294 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779877 101251.0 201.28 7.62448 2 0.00184631 242.154 1 temp/bld_plt1_05_240_1.mzML1294 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00010152594 2221 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779858 159460.0 339.266 0.655918 2 0.000183105 279.159 1 temp/skin_09_90_OF_20200811221253.mzML2221 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00005733471 2361 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779854 29562.4 365.275 1.41061 5 0.000396729 281.247 1 temp/skin_09_1440_OF.mzML2361 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00000567955 1874 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779851 67771.2 292.107 0.868065 7 0.000244141 281.247 1 temp/skin_09_30_UB.mzML1874 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000209584 1718 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779847 79034.5 261.278 2.12749 6 0.000366211 172.133 1 temp/skin_03_720_OF.mzML1718 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00003136765 2238 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77984 133729.0 344.155 0.107736 11 3.05176e-05 283.263 1 temp/skin_05_1440_UB.mzML2238 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010149160 2195 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779827 67975.2 335.232 1.11811 5 0.000671387 600.467 1 temp/skin_03_600_OF.mzML2195 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005758428 344 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779805 36445.4 52.4226 2.41132 4 0.000701904 291.086 1 temp/skin_11_90_FH.mzML344 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00003135932 1327 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779788 72958.4 207.956 2.91674 6 0.000534058 183.102 1 temp/skin_08_240_OF.mzML1327 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005883946 452 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779781 31950.1 69.2303 63.6102 3 0.0130463 205.084 1 temp/skin_03_480_UB.mzML452 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00010149160 2165 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779774 93737.1 331.484 1.11811 6 0.000671387 600.469 1 temp/skin_05_480_UB.mzML2165 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005736064 2136 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779772 42390.9 327.692 1.84464 8 0.000518799 281.248 1 temp/skin_03_720_UB.mzML2136 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003136870 2143 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77977 66057.2 343.66 1.93925 9 0.000549316 283.264 1 temp/bld_plt1_02_600_1.mzML2143 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006113217 524 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779768 43186.3 81.5153 1.10162 2 0.000198364 180.066 1 temp/bld_plt2_07_240_1.mzML524 1 Hippuric acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 180.066 0.0 1.0 c1ccc(cc1)C(=O)NCC(=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 180.066 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H9NO3 QIAFMBKCNZACKA-UHFFFAOYSA-N QIAFMBKCNZACKA Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006113217 CCMSLIB00013655151 425 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779753 41076.3 65.8852 2.20679 5 0.000518799 235.093 1 temp/bld_plt1_04_60_1.mzML425 1 CCMSLIB00010118559 1252 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779742 142472.0 195.085 2.58621 6 0.000442505 171.102 1 temp/skin_08_240_UB.mzML1252 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00000221217 324 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779736 21918.9 49.7067 2.621 3 0.000762939 291.086 1 temp/skin_05_1440_FH.mzML324 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003140041 130 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779734 39721.5 19.444 2.3467 6 0.000762939 325.113 1 temp/skin_01_0_UB.mzML130 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00000578056 1018 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779728 25463.0 157.859 79.886 4 0.013031 163.133 1 temp/bld_plt1_05_60_1.mzML1018 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00003135932 1972 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779723 34309.4 307.494 3.66676 6 0.000671387 183.102 1 temp/skin_01_600_UB.mzML1972 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010144920 1856 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779721 53264.7 285.694 1.15052 4 0.000366211 318.301 1 temp/skin_10_720_UB.mzML1856 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00005731255 1884 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779711 43019.8 292.37 2.27867 6 0.000640869 281.248 1 temp/skin_07_0_OF.mzML1884 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005464034 126 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779706 83884.6 18.4562 1.60559 5 0.000244141 152.057 1 temp/skin_07_0_OF.mzML126 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00013647550 2284 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779705 177795.0 345.485 1.56109 3 0.000518799 332.331 1 temp/skin_11_30_FH.mzML2284 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00006366743 465 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7797 18707.0 73.3537 12.371 2 0.00360107 291.086 1 temp/skin_08_240_UB.mzML465 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00003135259 2950 ccms_peak/raw_data/skin_blank_29.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779679 42024.3 443.811 7.48101 2 0.00157166 210.088 1 temp/skin_blank_29.mzML2950 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005883947 441 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779671 34751.2 67.3539 64.6518 5 0.0132599 205.084 1 temp/skin_11_600_FH.mzML441 1 D-TRYPTOPHAN - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883947 CCMSLIB00003135932 1634 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779668 62311.6 254.013 4.0001 6 0.000732422 183.102 1 temp/skin_01_720_UB.mzML1634 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00004694538 449 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779653 33194.5 68.1571 63.387 3 0.0130005 205.084 1 temp/skin_04_600_UB.mzML449 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00013645245 157 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779644 457720.0 22.7013 3.75967 3 0.00106812 284.099 1 temp/skin_10_60_OF.mzML157 1 CCMSLIB00010149160 2128 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779635 61054.0 330.587 0.813168 6 0.000488281 600.468 1 temp/skin_02_360_OF.mzML2128 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013643520 1187 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779612 874011.0 180.58 13.2611 5 0.00396729 299.164 1 temp/skin_03_360_OF.mzML1187 1 CCMSLIB00005731255 2142 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779595 61961.4 328.293 2.38718 8 0.000671387 281.248 1 temp/skin_04_0_UB.mzML2142 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00006678966 221 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779595 44967.5 33.7147 0.472939 2 0.00012207 258.11 1 temp/bld_plt1_08_240_1.mzML221 1 SN-GLYCERO-3-PHOSPHOCHOLINE ESI Orbitrap isolated MoNA MoNA:MoNA037512 M+H 258.11 0.0 1.0 C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O """InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1""" 3.0 positive MONA 258.11 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SUHOQUVVVLNYQR-MRVPVSSYSA-N SUHOQUVVVLNYQR Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678966 CCMSLIB00003135932 1861 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779556 44502.8 285.648 3.33341 6 0.000610352 183.102 1 temp/skin_05_30_OF.mzML1861 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655185 955 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779552 37111.9 146.906 2.22732 6 0.000610352 274.031 1 temp/bld_plt1_trep_09_120_T3.mzML955 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013655185 943 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779525 40265.5 147.438 1.89322 6 0.000518799 274.031 1 temp/bld_plt1_09_60_1.mzML943 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013643520 1287 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779519 261182.0 199.049 11.7309 5 0.00350952 299.164 1 temp/skin_04_720_OF.mzML1287 1 CCMSLIB00003135259 2695 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77951 37777.9 429.05 7.55364 2 0.00158691 210.088 1 temp/bld_plt1_11_90_1.mzML2695 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135796 1042 ccms_peak/raw_data/skin_blank_09.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779494 27903.3 153.621 0.675586 3 0.000183105 271.032 1 temp/skin_blank_09.mzML1042 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005877199 1221 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779488 70834.8 191.313 2.48097 2 0.0010376 418.223 1 temp/bld_plt1_03_90_1.mzML1221 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00000577480 2170 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779477 318379.0 337.343 9.26135 2 0.00396729 428.374 1 temp/skin_07_600_OF.mzML2170 1 Sorbitane Monooleate - Polysorbate 20 in-source fragment LC-ESI qTof Lysate PDorrestein AMelnik M+H 428.37 0.0 0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 3.0 Positive GNPS-LIBRARY 428.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H44O6 NWGKJDSIEKMTRX-UHFFFAOYSA-N NWGKJDSIEKMTRX Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577480 CCMSLIB00013647550 2263 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779469 108786.0 348.68 1.46926 4 0.000488281 332.331 1 temp/skin_08_720_UB.mzML2263 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00005746713 1087 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77944 61041.4 171.112 0.420144 4 0.000152588 363.18 1 temp/skin_02_0_UB.mzML1087 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00005738623 2509 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779437 24453.6 401.995 0.98362 4 0.000274658 279.232 1 temp/bld_plt2_03_30_1.mzML2509 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642144 157 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779428 381840.0 23.1122 6.98227 3 0.00198364 284.099 1 temp/skin_01_720_OF.mzML157 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00000578056 1162 ccms_peak/raw_data/diphen_calcurve_blk_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779422 111303.0 172.853 79.6054 4 0.0129852 163.133 1 temp/diphen_calcurve_blk_2.mzML1162 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00005435780 303 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779411 60462.3 46.8644 2.80885 6 0.00088501 315.08 1 temp/bld_plt1_04_60_1.mzML303 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135932 1764 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7794 55594.8 268.165 3.91676 6 0.000717163 183.102 1 temp/skin_05_240_OF.mzML1764 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00004680092 1240 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779372 161082.0 191.601 2.96561 3 0.00128174 432.202 1 temp/bld_plt2_trep_09_120_T1.mzML1240 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00010145118 1744 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77934 54213.3 272.651 1.14533 2 0.000335693 293.098 1 temp/bld_plt1_trep_07_120_T2.mzML1744 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010114338 2244 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779328 96892.2 345.158 1.72576 8 0.000457764 265.253 1 temp/skin_07_120_UB.mzML2244 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779326 408755.0 22.9999 3.86709 3 0.00109863 284.099 1 temp/skin_10_30_OF.mzML155 1 CCMSLIB00003136956 2721 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779314 73067.8 431.879 1.66857 2 0.000976562 585.27 1 temp/bld_plt2_10_240_1.mzML2721 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003134489 117 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779305 89367.4 17.7306 2.54901 2 0.000976562 383.116 1 temp/bld_plt1_04_600_1.mzML117 1 Spectral Match to .beta.-D-Glucose from NIST14 ESI QqQ Isolated Data from Karin Data deposited by aaksenov 2M+Na 383.115 0.0 1.0 492615 3.0 Positive GNPS-NIST14-MATCHES 383.115 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134489 CCMSLIB00005884957 374 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779298 84781.9 58.5909 76.2581 5 0.0139618 183.1 1 temp/skin_07_30_UB.mzML374 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2823 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779298 39806.5 431.942 6.7547 2 0.00141907 210.087 1 temp/skin_11_1440_UB.mzML2823 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1179 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779267 833905.0 180.938 13.057 5 0.00390625 299.164 1 temp/skin_03_90_OF.mzML1179 1 CCMSLIB00006679595 288 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779247 52776.9 45.6156 0.337077 2 6.10352e-05 181.072 1 temp/bld_plt1_03_90_1.mzML288 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00003135969 1176 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779245 101467.0 179.612 1.96195 6 0.000335693 171.102 1 temp/derm_000092372.mzML1176 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135969 CCMSLIB00006682566 332 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779238 47297.3 50.7146 0.0 5 0.0 176.103 1 temp/skin_05_30_UB.mzML332 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA032116 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006682566 CCMSLIB00005435515 1488 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779235 87248.5 232.977 0.992914 10 0.000427246 430.295 1 temp/bld_plt1_trep_09_120_T1.mzML1488 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00013645927 1883 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779233 152971.0 286.735 0.20674 8 6.10352e-05 295.227 1 temp/skin_05_240_OF.mzML1883 1 CCMSLIB00003135259 2782 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779231 40059.4 428.616 7.26312 2 0.00152588 210.088 1 temp/skin_08_600_UB.mzML2782 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779207 347670.0 22.7781 3.00774 3 0.000854492 284.099 1 temp/skin_11_90_UB.mzML153 1 CCMSLIB00000209586 964 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7792 191194.0 151.087 0.886453 6 0.000152588 172.133 1 temp/skin_03_0_OF.mzML964 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00013645104 2001 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779189 48200.0 303.537 2.68763 8 0.000793457 295.227 1 temp/skin_11_600_OF.mzML2001 1 CCMSLIB00010140010 1419 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779183 27389.0 222.097 0.890725 4 0.000244141 274.092 1 temp/bld_plt1_09_600_1.mzML1419 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00013643520 1154 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779181 395097.0 180.898 12.445 5 0.00372314 299.164 1 temp/skin_07_480_FH.mzML1154 1 CCMSLIB00013644959 959 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779163 63850.1 148.296 2.51023 3 0.000793457 316.09 1 temp/bld_plt2_08_360_1.mzML959 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00013643520 1162 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779136 458337.0 181.304 13.3631 5 0.0039978 299.164 1 temp/skin_02_480_OF.mzML1162 1 CCMSLIB00005435780 300 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77913 61464.1 46.0979 2.42142 5 0.000762939 315.08 1 temp/bld_plt1_02_60_1.mzML300 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779117 347541.0 22.4921 3.65225 3 0.0010376 284.099 1 temp/skin_09_120_FH.mzML153 1 CCMSLIB00013643526 166 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779115 138796.0 24.6505 0.567401 5 0.00012207 215.139 1 temp/skin_11_60_OF.mzML166 1 CCMSLIB00003135932 1661 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77911 51780.9 257.032 4.16677 6 0.000762939 183.102 1 temp/skin_08_240_FH.mzML1661 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2356 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7791 41883.2 372.325 0.655747 6 0.000183105 279.232 1 temp/bld_plt2_10_240_1.mzML2356 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005884957 361 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779083 98663.0 54.8331 72.6744 5 0.0133057 183.099 1 temp/skin_09_720_OF.mzML361 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010145118 1784 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.779043 37484.0 279.974 0.937087 2 0.000274658 293.098 1 temp/bld_plt2_03_120_1.mzML1784 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013654764 1306 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.779035 71341.8 200.853 7.56147 3 0.00183105 242.154 1 temp/bld_plt2_04_120_1.mzML1306 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00003135932 854 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77901 82902.7 134.202 2.75007 5 0.00050354 183.102 1 temp/skin_08_0_FH.mzML854 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651275 1568 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778991 73659.6 240.072 1.85341 6 0.000335693 181.122 1 temp/skin_03_60_FH.mzML1568 1 CCMSLIB00003135259 2684 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77898 37543.0 421.195 7.48101 2 0.00157166 210.088 1 temp/derm_000092427.mzML2684 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1180 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778965 373597.0 181.583 13.1591 5 0.00393677 299.164 1 temp/skin_07_240_UB.mzML1180 1 CCMSLIB00013643520 1175 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778959 503820.0 180.812 13.5671 5 0.00405884 299.164 1 temp/skin_05_240_UB.mzML1175 1 CCMSLIB00005884957 181 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778956 74937.3 27.0082 86.1758 5 0.0157776 183.102 1 temp/skin_01_1440_UB.mzML181 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00000567955 2143 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778954 49253.8 327.994 2.60419 8 0.000732422 281.248 1 temp/skin_02_1440_UB.mzML2143 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013642144 151 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778946 468325.0 22.36 6.76744 3 0.00192261 284.099 1 temp/skin_10_360_UB.mzML151 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00010130194 496 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778925 41135.5 76.9332 1.19037 2 0.000244141 205.097 1 temp/bld_plt1_11_600_1.mzML496 1 DL-Tryptophan ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 205.097 204.09 1.0 NC(Cc1c[nH]c2ccccc12)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)""" QIVBCDIJIAJPQS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00010130194 CCMSLIB00006679960 2205 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77892 73468.3 344.052 0.323208 10 9.15527e-05 283.263 1 temp/skin_08_0_OF.mzML2205 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00000221715 302 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778918 28439.5 45.4297 5.4894 4 0.000961304 175.119 1 temp/skin_03_360_FH.mzML302 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00013645344 1535 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778889 40405.7 237.944 83.4103 5 0.0151062 181.122 1 temp/skin_10_600_OF.mzML1535 1 CCMSLIB00006367396 332 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778812 27632.9 51.5525 11.9516 3 0.003479 291.087 1 temp/skin_09_1440_UB.mzML332 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003138721 1765 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77881 35122.7 276.046 2.81876 9 0.00100708 357.279 1 temp/bld_plt2_08_1440_1.mzML1765 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-2H2O 357.278 0.0 1.0 474259 3.0 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138721 CCMSLIB00013643520 1298 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778803 214779.0 199.602 11.4249 5 0.00341797 299.165 1 temp/skin_09_720_UB.mzML1298 1 CCMSLIB00005435780 308 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778801 58563.9 47.5851 2.51828 5 0.000793457 315.08 1 temp/bld_plt1_04_240_1.mzML308 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010149160 2166 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778788 70625.7 332.168 0.609876 5 0.000366211 600.468 1 temp/skin_03_30_UB.mzML2166 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013655185 965 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778767 43658.1 148.173 3.56371 7 0.000976562 274.031 1 temp/bld_plt2_10_720_1.mzML965 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00000567955 2341 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778766 39734.6 361.675 2.38718 7 0.000671387 281.248 1 temp/skin_07_240_FH.mzML2341 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010133244 148 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778741 37222.4 21.9668 0.259593 4 6.10352e-05 235.119 1 temp/skin_01_360_UB.mzML148 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135259 2702 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778733 34213.3 431.592 7.33575 2 0.00154114 210.088 1 temp/bld_plt1_10_1440_1.mzML2702 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1664 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778731 36593.2 260.123 0.416483 2 0.00012207 293.098 1 temp/bld_plt2_04_1440_1.mzML1664 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643520 1159 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778721 503311.0 180.485 12.751 5 0.0038147 299.164 1 temp/skin_08_1440_FH.mzML1159 1 CCMSLIB00003136870 2232 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778708 60279.3 345.285 0.323208 8 9.15527e-05 283.263 1 temp/skin_01_240_OF.mzML2232 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013647776 1862 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778698 144978.0 295.933 3.20331 7 0.000823975 257.227 1 temp/bld_plt2_08_360_1.mzML1862 1 CCMSLIB00006709940 1944 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778692 58220.1 309.482 2.09602 2 0.000610352 291.196 1 temp/bld_plt1_trep_07_120_T3.mzML1944 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00005738623 2607 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77867 33396.7 415.925 0.109291 5 3.05176e-05 279.232 1 temp/bld_plt1_01_600_1.mzML2607 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2716 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778656 33054.5 426.33 7.40838 2 0.0015564 210.088 1 temp/bld_plt2_05_90_1.mzML2716 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435979 1615 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778637 69334.9 254.175 0.944915 11 0.000335693 355.263 1 temp/bld_plt1_10_60_1.mzML1615 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-3H2O+H 355.263 408.288 1.0 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 3.0 Positive GNPS-LIBRARY 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:CCMSLIB00005435979 CCMSLIB00006356283 1698 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778627 83644.2 262.902 83.0856 2 0.0147095 177.055 1 temp/skin_10_0_OF.mzML1698 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356283 CCMSLIB00003135259 2744 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778625 40450.9 428.395 6.60944 2 0.00138855 210.087 1 temp/skin_07_480_UB.mzML2744 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005883946 447 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778612 21797.4 68.8377 63.9822 3 0.0131226 205.084 1 temp/skin_05_90_FH.mzML447 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003135259 2769 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778612 44634.8 440.885 7.11785 2 0.00149536 210.087 1 temp/bld_plt2_08_0_1.mzML2769 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00004680092 1221 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7786 141659.0 191.556 3.24805 3 0.00140381 432.202 1 temp/bld_plt1_01_120_1.mzML1221 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00010108593 410 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778582 48263.4 62.982 2.38869 4 0.000396729 166.086 1 temp/bld_plt2_trep_09_120_T1.mzML410 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005884957 367 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778569 98810.8 56.2579 73.2578 5 0.0134125 183.099 1 temp/skin_02_0_FH.mzML367 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643520 1163 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778562 275608.0 181.737 12.241 5 0.00366211 299.164 1 temp/skin_07_600_FH.mzML1163 1 CCMSLIB00013643520 1293 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778553 274394.0 199.764 12.241 5 0.00366211 299.164 1 temp/skin_04_480_OF.mzML1293 1 CCMSLIB00005731255 2335 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778547 51977.2 365.028 2.27867 9 0.000640869 281.248 1 temp/skin_07_1440_UB.mzML2335 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00006366412 498 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77854 31010.6 77.326 12.4758 3 0.00363159 291.086 1 temp/skin_10_480_UB.mzML498 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013643520 1179 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778535 618129.0 181.344 13.1591 5 0.00393677 299.164 1 temp/skin_04_480_UB.mzML1179 1 CCMSLIB00005883845 121 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778475 70122.1 18.1871 1.75985 5 0.000320435 182.081 1 temp/derm_000092419.mzML121 1 L-TYROSINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883845 CCMSLIB00005464123 512 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778467 47263.7 80.2849 80.6106 5 0.0136261 169.05 1 temp/skin_05_240_FH.mzML512 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013643520 1176 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778464 537004.0 181.312 12.853 5 0.00384521 299.164 1 temp/skin_04_90_FH.mzML1176 1 CCMSLIB00003139005 224 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778444 59681.5 33.7322 1.43258 4 0.000259399 181.072 1 temp/skin_08_480_OF.mzML224 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00013643520 1280 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778405 228132.0 199.414 12.241 5 0.00366211 299.164 1 temp/skin_04_30_UB.mzML1280 1 CCMSLIB00013643520 1293 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778391 292002.0 199.299 11.5269 5 0.00344849 299.164 1 temp/skin_04_1440_UB.mzML1293 1 CCMSLIB00003135259 2720 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778385 43528.7 428.053 6.82733 2 0.00143433 210.087 1 temp/skin_07_1440_UB.mzML2720 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2727 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778385 37025.5 429.992 6.97259 2 0.00146484 210.087 1 temp/skin_07_60_OF.mzML2727 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136956 2715 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778376 80359.9 433.517 1.98143 3 0.00115967 585.27 1 temp/bld_plt1_05_60_1.mzML2715 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005463897 1780 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778372 47693.8 276.264 0.597917 11 0.000213623 357.279 1 temp/bld_plt1_trep_10_120_T2.mzML1780 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00013643520 1165 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778357 446169.0 180.572 12.241 5 0.00366211 299.164 1 temp/skin_07_360_FH.mzML1165 1 CCMSLIB00013655113 1337 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778353 34242.4 204.533 3.28851 3 0.00100708 306.243 1 temp/derm_000092447.mzML1337 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 1.0 3.0 Positive PRIVATE-USER 306.242 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655113 CCMSLIB00003138424 2079 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778347 30616.6 314.12 30.5887 3 0.00930786 304.3 1 temp/bld_plt1_blk_02.mzML2079 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010145118 302 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778314 40429.4 45.8566 0.937087 3 0.000274658 293.098 1 temp/bld_plt1_blk_05.mzML302 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000567955 1892 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778314 54785.6 292.628 1.84464 6 0.000518799 281.248 1 temp/skin_05_60_FH.mzML1892 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00004694538 439 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778287 39034.8 67.3689 65.0982 3 0.0133514 205.084 1 temp/skin_09_720_OF.mzML439 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00000567955 1897 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778284 86280.6 292.119 1.62762 7 0.000457764 281.247 1 temp/skin_05_360_FH.mzML1897 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005464034 153 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778278 35587.6 22.4284 1.70594 6 0.000259399 152.057 1 temp/skin_08_240_UB.mzML153 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00013642900 1571 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778267 558667.0 246.897 4.62158 5 0.00137329 297.149 1 temp/skin_01_1440_FH.mzML1571 1 CCMSLIB00000209586 983 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778253 366963.0 150.262 1.32968 6 0.000228882 172.133 1 temp/skin_11_1440_FH.mzML983 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00000577480 2142 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778247 293164.0 337.01 7.97901 3 0.00341797 428.373 1 temp/skin_07_60_FH.mzML2142 1 Sorbitane Monooleate - Polysorbate 20 in-source fragment LC-ESI qTof Lysate PDorrestein AMelnik M+H 428.37 0.0 0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 3.0 Positive GNPS-LIBRARY 428.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H44O6 NWGKJDSIEKMTRX-UHFFFAOYSA-N NWGKJDSIEKMTRX Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577480 CCMSLIB00013643520 1152 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778239 430482.0 180.65 12.751 5 0.0038147 299.164 1 temp/skin_08_120_UB.mzML1152 1 CCMSLIB00010145118 1824 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778208 32996.6 286.55 0.624725 2 0.000183105 293.098 1 temp/bld_plt1_11_1440_1.mzML1824 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778201 359879.0 23.265 2.47064 3 0.000701904 284.099 1 temp/skin_08_0_FH.mzML156 1 CCMSLIB00010114338 2700 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778194 26048.4 412.567 0.690305 7 0.000183105 265.253 1 temp/skin_11_240_FH.mzML2700 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006679960 2215 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778177 78566.3 342.6 1.29283 10 0.000366211 283.263 1 temp/skin_10_120_FH.mzML2215 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00000209586 959 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778112 385788.0 149.584 0.975099 6 0.000167847 172.133 1 temp/skin_08_480_FH.mzML959 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00000222459 468 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778107 41632.4 71.768 2.30632 4 0.000473022 205.098 1 temp/skin_09_90_OF_20200811221253.mzML468 1 Massbank:PB006082 Tryptophan|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 205.098 0.0 1.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive MASSBANK 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00000222459 CCMSLIB00003135932 1333 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778105 74077.8 208.588 3.50009 6 0.000640869 183.102 1 temp/skin_07_30_OF.mzML1333 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655185 982 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.778098 39781.4 146.849 1.55912 7 0.000427246 274.03 1 temp/bld_plt1_blk_03.mzML982 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003138556 2325 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778068 43024.7 364.195 2.33743 3 0.000701904 300.29 1 temp/skin_01_30_OF.mzML2325 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00010108593 261 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778063 129513.0 40.1351 2.84806 3 0.000473022 166.086 1 temp/bld_plt2_01_1440_1.mzML261 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005731255 2068 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778059 35474.7 326.887 2.60419 7 0.000732422 281.248 1 temp/bld_plt1_03_480_1.mzML2068 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00004680092 1232 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778058 169662.0 191.19 3.38927 3 0.00146484 432.202 1 temp/bld_plt1_trep_09_120_T3.mzML1232 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003135932 1878 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778026 49039.4 289.268 3.83343 6 0.000701904 183.102 1 temp/skin_04_240_UB.mzML1878 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2693 ccms_peak/raw_data/derm_000092429.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.778023 31773.9 421.457 7.04522 2 0.0014801 210.087 1 temp/derm_000092429.mzML2693 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000205903 158 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777992 31595.4 23.1075 1.07621 4 0.000259399 241.031 1 temp/bld_plt1_05_60_1.mzML158 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00003135932 1876 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777991 47788.3 286.321 3.16674 6 0.000579834 183.102 1 temp/skin_03_60_OF.mzML1876 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651275 1564 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777982 59297.4 240.583 2.44313 6 0.000442505 181.122 1 temp/skin_04_240_UB.mzML1564 1 CCMSLIB00013643520 1171 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777962 489304.0 181.332 13.3631 5 0.0039978 299.164 1 temp/skin_04_480_OF.mzML1171 1 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777944 367303.0 23.0831 3.54483 2 0.00100708 284.099 1 temp/skin_08_240_FH.mzML156 1 CCMSLIB00013643520 1296 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777944 175152.0 199.074 11.4249 5 0.00341797 299.165 1 temp/skin_05_90_OF.mzML1296 1 CCMSLIB00013651299 1786 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777937 258291.0 283.811 0.132607 4 6.10352e-05 460.27 1 temp/bld_plt1_trep_07_120_T3.mzML1786 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005884957 356 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777923 89651.6 55.7088 73.3411 5 0.0134277 183.099 1 temp/skin_07_480_FH.mzML356 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013654436 2267 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777919 131921.0 346.312 42.9777 3 0.0142822 332.331 1 temp/skin_11_480_FH.mzML2267 1 CCMSLIB00003135259 2762 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777891 32151.1 438.712 7.19048 2 0.00151062 210.088 1 temp/bld_plt2_03_120_1.mzML2762 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 3006 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77789 35703.7 468.948 6.97259 3 0.00146484 210.087 1 temp/derm_000092418.mzML3006 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1792 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777886 57480.8 273.402 4.66678 6 0.000854492 183.102 1 temp/skin_11_720_FH.mzML1792 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005436240 117 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77786 61276.2 17.0221 1.25379 2 0.000457764 365.105 1 temp/skin_08_240_UB.mzML117 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013643520 1175 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777856 402647.0 181.369 13.4651 5 0.00402832 299.164 1 temp/skin_05_0_OF.mzML1175 1 CCMSLIB00013643520 1286 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777854 204357.0 199.919 12.241 5 0.00366211 299.164 1 temp/skin_01_480_FH.mzML1286 1 CCMSLIB00013642900 1593 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777846 674897.0 246.623 5.2378 5 0.0015564 297.149 1 temp/skin_10_600_FH.mzML1593 1 CCMSLIB00003136956 1837 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777843 99934.6 289.61 4.17143 2 0.00244141 585.271 1 temp/bld_plt2_02_1440_1.mzML1837 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013643520 1289 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777837 217823.0 199.422 11.3229 5 0.00338745 299.165 1 temp/skin_03_720_FH.mzML1289 1 CCMSLIB00006581639 2689 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77783 62088.9 414.296 0.754151 12 0.000213623 283.263 1 temp/skin_04_600_UB.mzML2689 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00003135259 3084 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777808 36473.0 475.839 6.82733 2 0.00143433 210.087 1 temp/derm_000092455.mzML3084 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135796 1004 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777795 35748.9 156.475 0.0 3 0.0 271.032 1 temp/bld_plt1_04_60_1.mzML1004 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010149160 2175 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777788 63303.7 333.705 1.42304 6 0.000854492 600.467 1 temp/skin_04_0_UB.mzML2175 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010130194 492 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777779 29156.1 75.5259 1.78555 2 0.000366211 205.098 1 temp/bld_plt2_11_360_1.mzML492 1 DL-Tryptophan ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 205.097 204.09 1.0 NC(Cc1c[nH]c2ccccc12)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)""" QIVBCDIJIAJPQS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00010130194 CCMSLIB00003135932 1982 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777772 29406.0 305.49 4.2501 6 0.000778198 183.102 1 temp/skin_09_480_UB.mzML1982 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006678666 483 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777753 45353.0 76.0091 1.48796 3 0.000305176 205.097 1 temp/bld_plt1_02_480_1.mzML483 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA037080 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678666 CCMSLIB00005738623 2488 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777746 38197.5 395.649 1.31149 5 0.000366211 279.232 1 temp/bld_plt2_01_240_1.mzML2488 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005736064 2143 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777746 33077.6 328.785 2.60419 8 0.000732422 281.248 1 temp/skin_04_480_UB.mzML2143 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013642144 158 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777737 339238.0 23.3751 6.98227 3 0.00198364 284.099 1 temp/skin_10_120_OF.mzML158 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013655151 518 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.77772 35032.9 79.1775 2.85585 6 0.000671387 235.093 1 temp/bld_plt1_09_360_1.mzML518 1 CCMSLIB00013655185 945 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777717 42835.7 147.301 2.00459 6 0.000549316 274.031 1 temp/bld_plt1_02_600_1.mzML945 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005463909 1856 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777693 70031.0 292.4 0.597917 10 0.000213623 357.279 1 temp/bld_plt1_07_120_1.mzML1856 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00003135932 1643 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777684 62766.1 256.111 4.2501 6 0.000778198 183.102 1 temp/skin_04_1440_OF.mzML1643 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651275 1548 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777675 64662.1 239.389 2.0219 7 0.000366211 181.122 1 temp/skin_10_120_OF.mzML1548 1 CCMSLIB00013642900 1596 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777668 699083.0 247.258 4.31348 5 0.00128174 297.148 1 temp/skin_02_600_FH.mzML1596 1 CCMSLIB00010111615 178 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777648 88982.5 26.6706 0.666197 6 0.000137329 206.139 1 temp/skin_03_0_FH.mzML178 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00003135932 1622 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777643 85740.8 252.903 3.58342 6 0.000656128 183.102 1 temp/skin_10_0_UB.mzML1622 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679960 2206 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77764 73144.0 343.63 1.07736 11 0.000305176 283.263 1 temp/skin_07_30_FH.mzML2206 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00000578056 1142 ccms_peak/raw_data/diphen_calcurve_blk_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777634 245020.0 170.891 79.9796 4 0.0130463 163.133 1 temp/diphen_calcurve_blk_1.mzML1142 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00000221217 434 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777633 28890.2 68.7006 1.46776 3 0.000427246 291.087 1 temp/skin_08_120_OF.mzML434 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010149160 2108 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777624 52145.7 328.382 0.813168 5 0.000488281 600.468 1 temp/skin_09_1440_FH.mzML2108 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135932 1583 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777604 58281.4 245.907 3.58342 6 0.000656128 183.102 1 temp/skin_01_480_FH.mzML1583 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777594 387387.0 22.9397 3.43741 3 0.000976562 284.099 1 temp/skin_11_90_OF.mzML156 1 CCMSLIB00004680092 1235 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77758 107416.0 191.986 3.10683 3 0.00134277 432.202 1 temp/bld_plt2_09_480_1.mzML1235 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003135932 1646 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777554 99162.6 254.268 3.33341 6 0.000610352 183.102 1 temp/skin_10_30_FH.mzML1646 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010145118 1544 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777552 45525.3 243.473 2.4989 3 0.000732422 293.097 1 temp/bld_plt2_09_480_1.mzML1544 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1943 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777546 49707.1 296.855 3.58342 6 0.000656128 183.102 1 temp/skin_03_360_UB.mzML1943 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777521 369724.0 22.9039 7.41195 3 0.00210571 284.099 1 temp/skin_11_0_OF.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013651150 175 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777506 152618.0 26.3746 2.90793 3 0.00062561 215.139 1 temp/skin_01_480_OF.mzML175 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006116803 191 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777502 33885.5 29.5315 0.0842692 4 1.52588e-05 181.072 1 temp/bld_plt1_02_0_1.mzML191 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116803 CCMSLIB00003136025 2012 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777489 52590.4 313.099 2.30661 3 0.000701904 304.3 1 temp/skin_09_360_UB.mzML2012 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003135259 2569 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777486 32412.0 412.755 7.55364 2 0.00158691 210.088 1 temp/bld_plt1_01_120_1.mzML2569 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006680127 1388 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777459 103953.0 214.068 1.25887 11 0.000671387 533.325 1 temp/derm_000092388.mzML1388 1 TAUROCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038726 M+NH4 533.326 0.0 1.0 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""" 3.0 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 CCMSLIB00003135796 1039 ccms_peak/raw_data/skin_blank_19.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777441 33824.4 153.165 0.0 3 0.0 271.032 1 temp/skin_blank_19.mzML1039 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006366412 520 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777429 32153.5 80.9171 13.1049 3 0.0038147 291.086 1 temp/skin_04_0_FH.mzML520 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013643520 1154 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777414 476998.0 181.662 12.445 5 0.00372314 299.164 1 temp/skin_01_600_UB.mzML1154 1 CCMSLIB00005738623 1807 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777405 46096.9 276.835 0.546456 6 0.000152588 279.232 1 temp/skin_05_600_OF.mzML1807 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1640 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777398 53132.9 254.616 4.2501 6 0.000778198 183.102 1 temp/skin_02_90_OF.mzML1640 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2855 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777333 51180.1 456.385 7.62627 2 0.00160217 210.088 1 temp/bld_plt2_10_30_1.mzML2855 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2919 ccms_peak/raw_data/diphen_calcurve_500ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777313 37141.5 432.67 6.02839 2 0.00126648 210.087 1 temp/diphen_calcurve_500ngmL_1.mzML2919 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00004680092 1251 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777303 142090.0 191.862 3.38927 3 0.00146484 432.202 1 temp/bld_plt2_04_90_1.mzML1251 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00010145118 1672 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777288 45160.4 260.363 0.416483 2 0.00012207 293.098 1 temp/bld_plt2_01_30_1.mzML1672 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643520 1154 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777268 334308.0 181.131 12.445 5 0.00372314 299.164 1 temp/skin_10_0_UB.mzML1154 1 CCMSLIB00013643520 1161 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777268 286372.0 181.235 13.6691 5 0.00408936 299.164 1 temp/skin_03_0_OF.mzML1161 1 CCMSLIB00006682090 826 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777266 7600.01 124.913 41.9985 2 0.00735474 175.112 1 temp/skin_11_0_OF.mzML826 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA036468 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006682090 CCMSLIB00010149160 2169 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777265 68103.0 331.565 2.94773 5 0.00177002 600.47 1 temp/skin_11_60_UB.mzML2169 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135932 1661 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777234 51543.9 257.276 4.2501 6 0.000778198 183.102 1 temp/skin_10_1440_FH.mzML1661 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2651 ccms_peak/raw_data/derm_000092444.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777225 41630.5 423.148 6.7547 2 0.00141907 210.087 1 temp/derm_000092444.mzML2651 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651299 1797 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777213 390600.0 283.94 0.132607 4 6.10352e-05 460.27 1 temp/bld_plt2_08_0_1.mzML1797 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013643520 1283 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777207 114130.0 199.978 10.5068 4 0.00314331 299.165 1 temp/skin_08_60_UB.mzML1283 1 CCMSLIB00003135259 2744 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777206 35433.3 431.79 5.5926 2 0.00117493 210.087 1 temp/skin_08_240_OF.mzML2744 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 181 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777204 93137.2 27.5662 86.2592 5 0.0157928 183.102 1 temp/skin_01_30_OF.mzML181 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2805 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777186 33428.1 430.976 6.82733 2 0.00143433 210.087 1 temp/skin_03_480_OF.mzML2805 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1942 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777179 50645.6 301.826 3.75009 6 0.000686646 183.102 1 temp/skin_02_90_OF.mzML1942 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2665 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777158 49289.6 426.235 7.98943 2 0.00167847 210.088 1 temp/bld_plt2_09_480_1.mzML2665 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010141354 2408 ccms_peak/raw_data/diphen_1ugmL_test_LC_retention.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777139 54197.2 378.744 0.0 2 0.0 311.164 1 temp/diphen_1ugmL_test_LC_retention.mzML2408 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141354 CCMSLIB00003135932 1991 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77712 42043.2 306.241 4.50011 6 0.000823975 183.102 1 temp/skin_03_720_FH.mzML1991 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.777099 524526.0 22.7068 3.65225 2 0.0010376 284.099 1 temp/skin_08_120_FH.mzML154 1 CCMSLIB00003135259 2892 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777063 29083.9 444.941 7.26312 2 0.00152588 210.088 1 temp/skin_05_0_FH.mzML2892 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010118560 1584 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777047 27028.0 243.669 81.6548 4 0.0154419 189.127 1 temp/skin_10_120_FH.mzML1584 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010118560 CCMSLIB00003135796 1013 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777037 32446.9 155.25 0.675586 3 0.000183105 271.032 1 temp/bld_plt2_04_1440_1.mzML1013 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000567955 1951 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777019 76541.2 301.478 1.62762 6 0.000457764 281.247 1 temp/skin_05_1440_OF.mzML1951 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005435563 1393 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.777013 73027.4 214.768 1.96978 9 0.000946045 480.278 1 temp/derm_000092415.mzML1393 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 480.279 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 480.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435563 CCMSLIB00013651299 1817 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.77701 211275.0 284.203 0.663037 4 0.000305176 460.27 1 temp/derm_000092420.mzML1817 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005738623 2704 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776996 33002.7 432.835 0.218582 6 6.10352e-05 279.232 1 temp/bld_plt1_02_480_1.mzML2704 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651275 1552 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776973 30198.8 241.346 1.43218 6 0.000259399 181.122 1 temp/skin_02_90_UB.mzML1552 1 CCMSLIB00013643520 1185 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776967 378091.0 181.25 11.6289 5 0.003479 299.164 1 temp/skin_02_720_UB.mzML1185 1 CCMSLIB00005738623 2551 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776938 51818.8 407.589 1.31149 5 0.000366211 279.232 1 temp/bld_plt2_08_360_1.mzML2551 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000221217 450 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776907 26744.7 70.7176 2.30648 3 0.000671387 291.086 1 temp/skin_01_600_UB.mzML450 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135259 2690 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776892 36773.5 425.482 6.89996 2 0.00144958 210.087 1 temp/bld_plt1_07_30_1.mzML2690 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1791 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776873 44818.2 277.818 4.08343 6 0.000747681 183.102 1 temp/skin_01_120_FH.mzML1791 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2676 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776872 27954.5 426.65 6.68207 2 0.00140381 210.087 1 temp/bld_plt1_04_600_1.mzML2676 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136956 2714 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776852 57661.5 432.595 1.46 2 0.000854492 585.27 1 temp/bld_plt1_05_1440_1.mzML2714 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003135932 1883 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77684 51861.4 288.581 4.75012 6 0.000869751 183.102 1 temp/skin_05_600_OF.mzML1883 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2132 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776826 89522.3 325.901 1.42078 6 0.000396729 279.232 1 temp/skin_03_120_OF.mzML2132 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1755 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776822 45967.5 268.886 3.50009 6 0.000640869 183.102 1 temp/skin_11_90_UB.mzML1755 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776812 400332.0 22.6792 3.22258 3 0.000915527 284.099 1 temp/skin_10_60_FH.mzML153 1 CCMSLIB00006681219 198 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776807 160164.0 29.6362 0.522803 5 9.15527e-05 175.119 1 temp/skin_02_600_FH.mzML198 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003139773 1375 ccms_peak/raw_data/diphen_1ugmL_test_LC_retention_correct_checkcoltemp.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776805 196803.0 206.127 10.5021 3 0.00175476 167.085 1 temp/diphen_1ugmL_test_LC_retention_correct_checkcoltemp.mzML1375 1 Spectral Match to Cyclizine from NIST14 ESI QqQ Isolated Data from Pieter C. Dorrestein Data deposited by negarg M+H-C5H12N2 167.087 0.0 1.0 82928 3.0 Positive GNPS-NIST14-MATCHES 167.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139773 CCMSLIB00010149160 2176 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776787 57222.9 331.753 0.711522 6 0.000427246 600.468 1 temp/skin_11_30_UB.mzML2176 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010152594 2183 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776787 119200.0 339.76 1.31184 2 0.000366211 279.159 1 temp/skin_07_30_FH.mzML2183 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003136956 2720 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776786 81287.1 432.588 2.50286 2 0.00146484 585.27 1 temp/bld_plt1_04_60_1.mzML2720 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00000221217 333 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776776 27265.2 51.77 3.35488 3 0.000976562 291.086 1 temp/skin_02_60_OF.mzML333 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013643520 1171 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776772 616410.0 180.62 12.955 5 0.00387573 299.164 1 temp/skin_03_240_FH.mzML1171 1 CCMSLIB00000578056 1025 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776764 25593.6 158.918 79.7925 4 0.0130157 163.133 1 temp/bld_plt1_11_30_1.mzML1025 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00010108593 297 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776751 103515.0 45.7021 2.29682 3 0.00038147 166.086 1 temp/bld_plt2_04_360_1.mzML297 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013654623 1027 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776746 35116.6 159.273 2.85758 6 0.000854492 299.027 1 temp/bld_plt1_05_1440_1.mzML1027 1 CCMSLIB00010135642 1521 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776741 137389.0 234.727 0.0 9 0.0 450.321 1 temp/derm_000092447.mzML1521 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013643520 1144 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776738 398770.0 181.21 13.4651 5 0.00402832 299.164 1 temp/skin_08_90_FH.mzML1144 1 CCMSLIB00013642312 1860 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776735 26741.8 286.801 14.8614 5 0.00411987 277.216 1 temp/skin_05_30_FH.mzML1860 1 CCMSLIB00004694538 443 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776734 38491.8 67.9278 64.503 4 0.0132294 205.084 1 temp/skin_03_0_FH.mzML443 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00013642900 1603 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776732 682193.0 248.043 4.82699 5 0.00143433 297.149 1 temp/skin_10_90_FH.mzML1603 1 CCMSLIB00004680092 1233 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776719 169079.0 191.542 2.96561 3 0.00128174 432.202 1 temp/bld_plt2_07_480_1.mzML1233 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00005738623 1809 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776712 64452.2 277.522 0.437164 4 0.00012207 279.232 1 temp/skin_04_480_UB.mzML1809 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2572 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776689 30643.3 408.562 7.40838 2 0.0015564 210.088 1 temp/bld_plt1_03_90_1.mzML2572 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655151 525 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776688 34508.2 80.1479 2.79094 5 0.000656128 235.093 1 temp/bld_plt1_05_60_1.mzML525 1 CCMSLIB00003137276 149 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776675 30147.8 22.2668 17.0597 5 0.00259399 152.057 1 temp/skin_01_360_FH.mzML149 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 152.054 0.0 1.0 73405 3.0 Positive GNPS-NIST14-MATCHES 152.054 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137276 CCMSLIB00005435514 1574 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776675 409247.0 243.84 0.544585 17 0.000244141 448.306 1 temp/derm_000092416.mzML1574 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00005884957 353 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77665 98242.9 53.9223 72.2577 5 0.0132294 183.099 1 temp/skin_01_480_OF.mzML353 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005884957 1809 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776648 106309.0 281.953 28.3363 6 0.00518799 183.081 1 temp/bld_plt2_01_30_1.mzML1809 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643520 1172 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776645 388510.0 181.442 13.3631 5 0.0039978 299.164 1 temp/skin_08_720_FH.mzML1172 1 CCMSLIB00010150325 2428 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776616 65984.5 373.955 0.187049 6 6.10352e-05 326.305 1 temp/skin_02_720_FH.mzML2428 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00005464123 686 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776614 230435.0 108.946 79.3469 5 0.0134125 169.049 1 temp/skin_09_1440_FH.mzML686 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013642900 1615 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776583 599497.0 248.445 5.5459 5 0.00164795 297.149 1 temp/skin_11_60_FH.mzML1615 1 CCMSLIB00000424785 299 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776582 57121.3 46.9377 5.64607 2 0.00102234 181.072 1 temp/bld_plt1_03_480_1.mzML299 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00013642900 1599 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776581 359915.0 246.854 5.85401 5 0.0017395 297.149 1 temp/skin_10_240_UB.mzML1599 1 CCMSLIB00000567955 2161 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776579 21071.8 329.449 1.08508 6 0.000305176 281.247 1 temp/skin_11_30_UB.mzML2161 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2671 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776559 37195.2 422.107 7.04522 2 0.0014801 210.087 1 temp/derm_000092447.mzML2671 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654623 1029 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776546 37160.0 159.597 3.46992 6 0.0010376 299.027 1 temp/bld_plt1_11_30_1.mzML1029 1 CCMSLIB00003135932 1852 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776536 44569.1 286.023 4.33344 6 0.000793457 183.102 1 temp/skin_02_240_OF.mzML1852 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005883946 445 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77653 33265.2 68.8367 64.503 3 0.0132294 205.084 1 temp/skin_05_30_FH.mzML445 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003135796 1045 ccms_peak/raw_data/skin_blank_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776508 32578.0 154.325 0.900782 3 0.000244141 271.032 1 temp/skin_blank_04.mzML1045 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010149160 1986 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776505 58558.6 309.062 0.203292 5 0.00012207 600.468 1 temp/skin_10_30_OF.mzML1986 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005884957 359 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776505 92635.7 55.0957 72.2577 5 0.0132294 183.099 1 temp/skin_09_90_FH.mzML359 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2981 ccms_peak/raw_data/skin_blank_06.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776504 29880.5 447.65 5.95575 2 0.00125122 210.087 1 temp/skin_blank_06.mzML2981 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1625 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776501 92898.2 253.405 4.16677 6 0.000762939 183.102 1 temp/skin_10_90_UB.mzML1625 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136765 2684 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776482 83462.1 414.918 0.323208 10 9.15527e-05 283.263 1 temp/skin_05_0_UB.mzML2684 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013654502 325 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776469 31754.0 50.2066 2.59622 5 0.000610352 235.093 1 temp/bld_plt2_03_720_1.mzML325 1 CCMSLIB00005435514 1489 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776467 76289.5 233.029 0.136146 10 6.10352e-05 448.306 1 temp/bld_plt2_04_360_1.mzML1489 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00003135932 1348 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77646 65981.8 208.731 3.00007 6 0.000549316 183.102 1 temp/skin_07_600_UB.mzML1348 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2695 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776452 36631.1 428.074 7.55364 2 0.00158691 210.088 1 temp/bld_plt1_03_90_1.mzML2695 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2068 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776432 50425.1 320.748 0.218582 5 6.10352e-05 279.232 1 temp/skin_08_60_OF.mzML2068 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010133612 1825 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776426 107908.0 285.355 43.033 2 0.0198059 460.269 1 temp/skin_02_30_OF.mzML1825 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005733471 2452 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776421 32590.1 373.41 1.3021 5 0.000366211 281.247 1 temp/skin_11_1440_UB.mzML2452 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00013643520 1184 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776414 689078.0 180.137 13.057 5 0.00390625 299.164 1 temp/skin_05_240_OF.mzML1184 1 CCMSLIB00003135932 1997 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776399 47814.2 302.924 2.75007 6 0.00050354 183.102 1 temp/skin_11_600_OF.mzML1997 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010145118 1675 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776398 50734.2 259.128 0.416483 4 0.00012207 293.098 1 temp/bld_plt2_11_240_1.mzML1675 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005731255 2335 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776387 47004.1 363.472 1.84464 7 0.000518799 281.248 1 temp/skin_01_480_FH.mzML2335 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013645245 157 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776363 538786.0 22.856 3.22258 2 0.000915527 284.099 1 temp/skin_05_600_FH.mzML157 1 CCMSLIB00005884957 193 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77635 83989.6 28.9016 85.5924 5 0.0156708 183.102 1 temp/skin_07_90_OF.mzML193 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776338 405072.0 22.7748 3.32999 3 0.000946045 284.099 1 temp/skin_04_0_UB.mzML155 1 CCMSLIB00013651275 1529 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776337 55366.5 240.67 1.60067 7 0.000289917 181.122 1 temp/skin_08_90_FH.mzML1529 1 CCMSLIB00010149160 2187 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776316 63814.4 333.036 1.21975 5 0.000732422 600.469 1 temp/skin_11_90_OF.mzML2187 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013642900 1613 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776294 800933.0 247.615 4.72429 5 0.00140381 297.149 1 temp/skin_09_90_FH.mzML1613 1 CCMSLIB00005884957 358 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77628 88280.5 55.1011 73.0078 5 0.0133667 183.099 1 temp/skin_07_600_UB.mzML358 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005435979 1664 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776276 42561.2 253.521 0.859014 11 0.000305176 355.263 1 temp/derm_000092454.mzML1664 1 Cholic acid LC-ESI qTof Commercial Uwe Karst Robin Schmid M-3H2O+H 355.263 408.288 1.0 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 3.0 Positive GNPS-LIBRARY 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:CCMSLIB00005435979 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776269 281805.0 22.9799 3.11516 3 0.00088501 284.099 1 temp/skin_08_360_FH.mzML154 1 CCMSLIB00006366826 350 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776261 36879.4 52.9884 12.2662 5 0.00357056 291.086 1 temp/skin_11_360_OF.mzML350 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366826 CCMSLIB00005884957 364 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776252 103010.0 56.1581 72.7577 5 0.0133209 183.099 1 temp/skin_07_0_OF.mzML364 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006367396 490 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776243 32138.4 76.1246 13.1049 3 0.0038147 291.086 1 temp/skin_07_360_FH.mzML490 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013642479 154 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776217 444896.0 22.5874 2.47064 3 0.000701904 284.099 1 temp/skin_04_90_UB.mzML154 1 CCMSLIB00000221217 485 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776204 45358.3 74.9143 3.04036 3 0.00088501 291.086 1 temp/skin_05_360_UB.mzML485 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003136765 2183 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776202 73418.9 342.514 1.18509 9 0.000335693 283.263 1 temp/skin_07_120_FH.mzML2183 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00006366743 497 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776195 30008.7 77.148 12.6855 2 0.00369263 291.086 1 temp/skin_05_240_UB.mzML497 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005435812 723 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776184 27193.7 114.059 4.38006 2 0.000854492 195.088 1 temp/bld_plt1_02_480_1.mzML723 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00006367396 346 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776179 28605.1 53.5786 12.371 3 0.00360107 291.086 1 temp/skin_10_90_UB.mzML346 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013655151 330 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776167 31481.0 50.969 2.46641 5 0.000579834 235.093 1 temp/bld_plt2_05_30_1.mzML330 1 CCMSLIB00003135932 1815 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776166 40774.5 276.548 3.91676 6 0.000717163 183.102 1 temp/skin_11_120_FH.mzML1815 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2742 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776152 38242.9 429.639 6.82733 2 0.00143433 210.087 1 temp/skin_08_60_OF.mzML2742 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1648 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776146 68443.7 254.342 3.75009 6 0.000686646 183.102 1 temp/skin_05_1440_OF.mzML1648 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1793 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776139 392031.0 284.335 0.132607 4 6.10352e-05 460.27 1 temp/bld_plt2_09_480_1.mzML1793 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010135391 199 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776139 37682.3 29.6009 0.074022 6 1.52588e-05 206.139 1 temp/skin_05_600_UB.mzML199 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00005738623 2207 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776136 124887.0 342.279 0.437164 8 0.00012207 279.232 1 temp/skin_08_90_OF.mzML2207 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1648 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776123 63518.4 258.333 3.75009 6 0.000686646 183.102 1 temp/skin_02_30_OF.mzML1648 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135498 1132 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776112 36912.0 169.062 1.35357 3 0.000396729 293.098 1 temp/bld_plt2_blk_02.mzML1132 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 ESI qTof Isolated Data from Piel, Dittmann Data deposited by eriche M+H 293.098 292.091 1.0 60004 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135498 CCMSLIB00000209586 965 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776096 150257.0 150.9 1.15239 6 0.000198364 172.133 1 temp/skin_10_0_OF.mzML965 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00005884957 170 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776092 87035.9 25.018 85.6758 5 0.015686 183.102 1 temp/skin_08_240_UB.mzML170 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005436240 111 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776074 123573.0 16.4677 1.92247 2 0.000701904 365.106 1 temp/skin_01_240_UB.mzML111 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135932 1972 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776057 41961.5 302.425 2.66673 6 182.095 183.101 2 temp/skin_11_360_FH.mzML1972 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2560 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776028 43102.4 405.929 0.655747 6 0.000183105 279.232 1 temp/bld_plt2_11_360_1.mzML2560 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1600 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.776017 1170090.0 247.574 5.03239 5 0.00149536 297.149 1 temp/skin_01_60_OF.mzML1600 1 CCMSLIB00000567955 2577 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.776015 44660.7 398.353 1.41061 8 0.000396729 281.247 1 temp/skin_08_720_OF.mzML2577 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003137228 922 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775996 274692.0 147.085 1.68897 5 0.000457764 271.031 1 temp/skin_08_90_FH.mzML922 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 1.0 144821 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) 3.0 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 CCMSLIB00006366412 517 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775948 28438.4 81.9924 12.0565 3 0.00350952 291.086 1 temp/skin_10_90_UB.mzML517 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00003139097 2435 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775946 88948.8 378.071 0.893886 5 0.000274658 307.263 1 temp/skin_10_60_FH.mzML2435 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 1.0 1783842 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- 3.0 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 CCMSLIB00003135932 1647 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77593 56481.0 256.164 3.16674 6 0.000579834 183.102 1 temp/skin_04_30_UB.mzML1647 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642144 147 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.77593 314518.0 21.7494 7.73421 3 0.00219727 284.099 1 temp/skin_08_30_UB.mzML147 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013655151 411 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775926 33509.9 63.1997 2.3366 6 0.000549316 235.093 1 temp/bld_plt1_01_360_1.mzML411 1 CCMSLIB00013645245 147 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775925 815227.0 21.9476 3.65225 2 0.0010376 284.099 1 temp/skin_07_240_FH.mzML147 1 CCMSLIB00005738623 2098 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775901 125583.0 324.882 2.84157 4 0.000793457 279.231 1 temp/skin_05_60_OF.mzML2098 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738688 2054 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775895 39603.8 318.619 0.546456 4 0.000152588 279.232 1 temp/derm_000092448.mzML2054 1 Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1.0 463-40-1 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- 3.0 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:CCMSLIB00005738688 CCMSLIB00004680092 1241 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775893 100296.0 191.631 3.38927 3 0.00146484 432.202 1 temp/bld_plt2_10_90_1.mzML1241 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013651275 1565 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775864 34992.9 240.923 1.0952 6 0.000198364 181.122 1 temp/skin_02_360_FH.mzML1565 1 CCMSLIB00013651275 1548 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775857 82299.1 238.456 2.35889 6 0.000427246 181.122 1 temp/skin_03_720_FH.mzML1548 1 CCMSLIB00003135259 2882 ccms_peak/raw_data/diphen_calcurve_50ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775853 35837.4 429.332 6.60944 2 0.00138855 210.087 1 temp/diphen_calcurve_50ngmL_3.mzML2882 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2228 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775846 173438.0 343.952 1.2022 8 0.000335693 279.232 1 temp/skin_01_360_OF.mzML2228 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010113456 1457 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775822 26457.0 226.63 2.47556 7 0.000671387 271.205 1 temp/bld_plt2_04_1440_1.mzML1457 1 Dehydroepiandrosterone CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 271.206 0.0 1.0 CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O """InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1""" 3.0 Positive BERKELEY-LAB 271.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C19H28O2 FMGSKLZLMKYGDP-UHFFFAOYSA-N FMGSKLZLMKYGDP Lipids and lipid-like molecules Steroids and steroid derivatives Androstane steroids Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010113456 CCMSLIB00003135259 2566 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775819 32555.8 412.025 7.6989 2 0.00161743 210.088 1 temp/bld_plt1_02_600_1.mzML2566 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1287 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775787 249549.0 198.817 11.6289 4 0.003479 299.164 1 temp/skin_02_720_FH.mzML1287 1 CCMSLIB00003135259 3591 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77578 34922.2 551.827 6.39154 2 0.00134277 210.087 1 temp/skin_03_720_FH.mzML3591 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003140183 1333 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775768 62193.0 206.365 2.94072 9 0.00106812 363.217 1 temp/bld_plt2_10_240_1.mzML1333 1 Spectral Match to Hydrocortisone from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 363.216 0.0 1.0 50237 3.0 Positive GNPS-NIST14-MATCHES 363.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140183 CCMSLIB00003135259 2585 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77576 29469.6 412.337 7.98943 2 0.00167847 210.088 1 temp/bld_plt1_02_0_1.mzML2585 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010129864 2056 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775747 56000.2 318.001 0.222042 3 9.15527e-05 412.321 1 temp/skin_02_480_OF.mzML2056 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00010135642 1539 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77574 79646.7 236.839 0.609916 9 0.000274658 450.321 1 temp/derm_000092418.mzML1539 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00005435515 1481 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775732 66865.9 231.786 1.56029 10 0.000671387 430.296 1 temp/bld_plt2_02_360_1.mzML1481 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00006116820 187 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775685 13741.1 28.5914 0.421346 2 7.62939e-05 181.072 1 temp/bld_plt2_09_30_1.mzML187 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116820 CCMSLIB00003138424 2093 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775664 28000.5 320.01 30.0872 3 0.00915527 304.3 1 temp/skin_03_600_FH.mzML2093 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003134780 2420 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775647 107348.0 384.594 2.68798 11 0.00088501 329.248 1 temp/bld_plt1_trep_09_120_T1.mzML2420 1 Spectral Match to cis-4,7,10,13,16,19-Docosahexaenoic acid from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 329.247 0.0 1.0 6217545 3.0 Positive GNPS-NIST14-MATCHES 329.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134780 CCMSLIB00003136870 2633 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775629 65173.6 413.361 1.18509 8 0.000335693 283.263 1 temp/skin_01_360_UB.mzML2633 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 673 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775628 190916.0 106.667 3.41675 5 0.00062561 183.102 1 temp/skin_10_60_OF.mzML673 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003137228 921 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775628 157023.0 143.923 2.47716 5 0.000671387 271.032 1 temp/skin_10_1440_OF.mzML921 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 1.0 144821 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) 3.0 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 CCMSLIB00000567955 2060 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775625 37875.2 327.569 3.79778 9 0.00106812 281.248 1 temp/bld_plt1_07_600_1.mzML2060 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643520 1277 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775595 195111.0 199.109 11.4249 5 0.00341797 299.165 1 temp/skin_01_480_UB.mzML1277 1 CCMSLIB00000424785 405 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775592 71036.6 62.6836 6.06741 2 0.00109863 181.072 1 temp/bld_plt1_04_60_1.mzML405 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00013642900 1617 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.77553 802200.0 247.112 5.5459 5 0.00164795 297.149 1 temp/skin_02_720_UB.mzML1617 1 CCMSLIB00013645362 2572 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775521 29419.2 411.627 78.4926 6 0.0148468 189.164 1 temp/bld_plt2_08_09_1.mzML2572 1 CCMSLIB00013642144 151 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775513 291240.0 22.6153 6.98227 3 0.00198364 284.099 1 temp/skin_09_90_UB.mzML151 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135259 2687 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775479 31930.7 430.038 7.40838 2 0.0015564 210.088 1 temp/bld_plt1_11_600_1.mzML2687 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005736064 2580 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775469 38171.9 398.096 2.38718 8 0.000671387 281.248 1 temp/skin_08_360_FH.mzML2580 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013654623 1077 ccms_peak/raw_data/skin_blank_23.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775451 31677.0 158.7 2.75553 5 0.000823975 299.027 1 temp/skin_blank_23.mzML1077 1 CCMSLIB00010114338 2445 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775442 45457.8 391.348 0.0 7 0.0 265.253 1 temp/bld_plt2_10_30_1.mzML2445 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135259 2774 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775435 34145.3 434.902 6.5368 2 0.00137329 210.087 1 temp/skin_10_240_OF.mzML2774 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005436240 114 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775428 62139.0 16.5898 1.92247 2 0.000701904 365.106 1 temp/skin_02_1440_OF.mzML114 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135259 2768 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775427 42998.4 422.936 8.06206 2 0.00169373 210.088 1 temp/bld_plt2_blk_03.mzML2768 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00004680092 1257 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775422 62560.6 191.844 3.24805 2 0.00140381 432.202 1 temp/bld_plt2_05_90_1.mzML1257 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013643520 1162 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775399 317258.0 181.53 12.037 5 0.00360107 299.164 1 temp/skin_08_120_OF.mzML1162 1 CCMSLIB00006367396 886 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775389 47597.2 139.685 13.0 3 0.00378418 291.086 1 temp/skin_08_30_FH.mzML886 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003134732 2349 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775371 52771.2 365.133 2.94719 3 0.00088501 300.29 1 temp/skin_02_360_OF.mzML2349 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 1.0 544310 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) 3.0 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 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775348 416481.0 22.844 3.43741 3 0.000976562 284.099 1 temp/skin_04_360_OF.mzML153 1 CCMSLIB00000567955 2794 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77534 70414.9 447.784 2.82121 8 0.000793457 281.248 1 temp/bld_plt1_trep_07_120_T3.mzML2794 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 2383 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775327 41833.8 373.396 1.42078 6 0.000396729 279.232 1 temp/bld_plt2_11_240_1.mzML2383 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005733471 2287 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775309 48719.1 353.732 1.73613 5 0.000488281 281.247 1 temp/skin_07_720_OF.mzML2287 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00003135932 1331 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775287 59781.0 207.887 3.50009 6 0.000640869 183.102 1 temp/skin_09_0_UB.mzML1331 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77527 151040.0 16.3107 1.83889 2 0.000671387 365.106 1 temp/skin_08_360_FH.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013643520 1284 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775264 171394.0 199.426 12.139 5 0.00363159 299.164 1 temp/skin_08_480_FH.mzML1284 1 CCMSLIB00005464198 257 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775263 52615.9 39.205 75.4209 5 0.0136566 181.086 1 temp/skin_05_360_FH.mzML257 1 THEOBROMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 181.072 180.065 1.0 83-67-0 CN1C=NC2=C1C(=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)""" 1.0 Positive GNPS-MSMLS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464198 CCMSLIB00003136493 180 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775253 70070.8 26.857 0.666197 5 0.000137329 206.139 1 temp/skin_04_600_OF.mzML180 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00013643520 1170 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775239 559800.0 179.951 12.445 5 0.00372314 299.164 1 temp/skin_05_720_UB.mzML1170 1 CCMSLIB00013651275 1562 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775205 60661.5 238.1 1.68492 5 0.000305176 181.122 1 temp/skin_05_90_UB.mzML1562 1 CCMSLIB00000221371 102 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775199 609910.0 15.0624 2.94781 4 0.000442505 150.113 1 temp/skin_11_360_OF.mzML102 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00013643520 1287 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775196 234711.0 199.524 11.0169 5 0.0032959 299.165 1 temp/skin_01_60_OF.mzML1287 1 CCMSLIB00005884957 348 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775192 102244.0 53.9917 72.7577 5 0.0133209 183.099 1 temp/skin_02_1440_FH.mzML348 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006679780 223 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775185 57950.5 33.578 1.43258 4 0.000259399 181.072 1 temp/skin_08_120_UB.mzML223 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00013642900 1620 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775171 585746.0 247.877 3.69727 5 0.00109863 297.148 1 temp/skin_03_60_FH.mzML1620 1 CCMSLIB00010118559 1423 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775167 131692.0 219.971 2.05113 6 0.000350952 171.102 1 temp/skin_02_600_UB.mzML1423 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00005883695 1756 ccms_peak/raw_data/skin_blank_28.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775163 45406.5 261.399 89.464 4 0.0158386 177.055 1 temp/skin_blank_28.mzML1756 1 ASCORBATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 177.039 0.0 1.0 50-81-7 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 1.0 Positive GNPS-LIBRARY 177.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883695 CCMSLIB00010133244 114 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775157 303686.0 16.9947 0.0648982 7 1.52588e-05 235.119 1 temp/skin_11_30_OF.mzML114 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00006366743 363 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775154 22672.7 56.002 13.7339 2 0.0039978 291.086 1 temp/skin_02_90_UB.mzML363 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005738623 2540 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7751 34448.5 406.275 0.546456 4 0.000152588 279.232 1 temp/bld_plt1_02_60_1.mzML2540 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003138424 1993 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775054 30771.8 314.146 29.5858 3 0.00900269 304.3 1 temp/skin_08_90_FH.mzML1993 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00000223091 466 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775053 28075.7 71.7029 3.1452 4 0.000915527 291.086 1 temp/skin_04_360_FH.mzML466 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013643520 1188 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775053 615676.0 180.704 12.751 5 0.0038147 299.164 1 temp/skin_11_120_OF.mzML1188 1 CCMSLIB00003137539 1186 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775026 2193700.0 182.472 11.3522 3 0.00350952 309.145 1 temp/skin_05_90_OF.mzML1186 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00003135932 1665 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775015 62971.3 256.473 3.50009 6 0.000640869 183.102 1 temp/skin_05_90_FH.mzML1665 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000205944 107 ccms_peak/raw_data/derm_000092443.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775008 24847.1 15.9408 1.42096 2 0.000518799 365.106 1 temp/derm_000092443.mzML107 1 Massbank:CE000640 Trehalose ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+Na]+ 365.105 0.0 1.0 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 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 3.0 Positive MASSBANK 365.105 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:CCMSLIB00000205944 CCMSLIB00013643526 161 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.775008 147110.0 23.7961 0.0709251 4 1.52588e-05 215.139 1 temp/skin_08_720_UB.mzML161 1 CCMSLIB00000567955 1920 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775003 72543.7 292.736 2.27867 7 0.000640869 281.248 1 temp/skin_03_90_FH.mzML1920 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010118560 1576 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775002 31831.1 243.894 81.8161 4 0.0154724 189.127 1 temp/skin_10_90_FH.mzML1576 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010118560 CCMSLIB00006121255 1584 ccms_peak/raw_data/diphen_calcurve_1000ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.775001 49125.4 234.295 1.42956 2 0.000366211 256.17 1 temp/diphen_calcurve_1000ngmL_1.mzML1584 1 diphenhydramine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121255 CCMSLIB00003135932 2005 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774998 36549.2 306.428 3.66676 6 0.000671387 183.102 1 temp/skin_11_60_UB.mzML2005 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1635 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774947 77232.8 254.553 3.41675 6 0.00062561 183.102 1 temp/skin_07_90_OF.mzML1635 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655185 949 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774931 41471.6 147.263 3.34097 7 0.000915527 274.031 1 temp/bld_plt2_10_30_1.mzML949 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013643520 1280 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774927 202818.0 199.606 12.955 5 0.00387573 299.164 1 temp/skin_02_360_UB.mzML1280 1 CCMSLIB00005435812 729 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77491 47492.2 111.86 3.12861 2 0.000610352 195.088 1 temp/skin_03_60_FH.mzML729 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00003136870 2209 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77491 55910.2 344.658 1.07736 8 0.000305176 283.263 1 temp/skin_09_360_UB.mzML2209 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1627 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774909 122112.0 253.07 3.58342 6 0.000656128 183.102 1 temp/skin_08_480_OF.mzML1627 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645245 158 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774909 593103.0 23.0414 3.32999 2 0.000946045 284.099 1 temp/skin_03_360_UB.mzML158 1 CCMSLIB00003138870 1483 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774907 73514.6 234.624 0.243992 9 0.00012207 500.304 1 temp/derm_000092419.mzML1483 1 Spectral Match to Tauroursodeoxycholic acid from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 500.304 499.297 1.0 14605222 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 3.0 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:CCMSLIB00003138870 CCMSLIB00003135932 1349 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774902 82695.4 207.707 3.58342 6 0.000656128 183.102 1 temp/skin_08_720_OF.mzML1349 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 1797 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774894 79789.5 277.478 0.327873 6 9.15527e-05 279.232 1 temp/skin_04_240_FH.mzML1797 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1611 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.77489 756841.0 247.344 5.85401 5 0.0017395 297.149 1 temp/skin_07_120_UB.mzML1611 1 CCMSLIB00010108593 259 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774888 146992.0 39.9596 2.38869 2 0.000396729 166.086 1 temp/bld_plt1_01_600_1.mzML259 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013655185 973 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774872 44636.1 148.005 2.11595 6 0.000579834 274.031 1 temp/bld_plt2_11_240_1.mzML973 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013651299 1820 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774866 292177.0 284.022 0.795644 4 0.000366211 460.269 1 temp/skin_07_30_OF.mzML1820 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000221715 294 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774865 25422.5 45.4797 6.36073 3 0.00111389 175.119 1 temp/skin_02_600_FH.mzML294 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00003136870 2647 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774862 56337.3 414.544 0.861887 9 0.000244141 283.263 1 temp/skin_07_1440_OF.mzML2647 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 3200 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774849 42366.9 502.69 7.04522 2 0.0014801 210.087 1 temp/bld_plt2_trep_09_120_T2.mzML3200 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2635 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774843 34846.4 416.602 7.26312 2 0.00152588 210.088 1 temp/bld_plt1_09_360_1.mzML2635 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1156 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774817 297003.0 180.394 12.037 5 0.00360107 299.164 1 temp/skin_09_360_UB.mzML1156 1 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774788 346255.0 22.5875 2.36322 2 0.000671387 284.099 1 temp/skin_07_240_OF.mzML154 1 CCMSLIB00003135932 885 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774784 115890.0 136.969 2.75007 5 0.00050354 183.102 1 temp/skin_04_360_FH.mzML885 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2231 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77478 180447.0 343.57 0.874329 8 0.000244141 279.232 1 temp/skin_07_360_OF.mzML2231 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003137228 950 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774773 276542.0 146.113 2.36456 5 0.000640869 271.032 1 temp/skin_04_0_UB.mzML950 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 1.0 144821 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) 3.0 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 CCMSLIB00005436240 117 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77477 38861.3 17.265 1.67172 2 0.000610352 365.106 1 temp/skin_07_120_FH.mzML117 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010149160 2122 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774756 51282.2 329.061 0.304938 5 0.000183105 600.468 1 temp/skin_08_360_UB.mzML2122 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135259 3060 ccms_peak/raw_data/skin_blank_25.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774732 31387.5 460.033 6.82733 2 0.00143433 210.087 1 temp/skin_blank_25.mzML3060 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1875 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774719 47883.4 288.202 4.33344 6 0.000793457 183.102 1 temp/skin_04_120_OF.mzML1875 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645344 1554 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774712 97146.4 236.503 83.6631 5 0.015152 181.122 1 temp/skin_11_120_OF.mzML1554 1 CCMSLIB00003135259 2850 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7747 34483.3 443.342 5.30207 2 0.00111389 210.087 1 temp/skin_07_120_UB.mzML2850 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435780 286 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77466 55779.1 44.3478 3.19628 5 0.00100708 315.08 1 temp/bld_plt1_10_60_1.mzML286 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774647 395455.0 22.6428 2.47064 2 0.000701904 284.099 1 temp/skin_02_120_UB.mzML153 1 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774641 820724.0 22.653 2.57806 2 0.000732422 284.099 1 temp/skin_03_1440_FH.mzML154 1 CCMSLIB00003135259 3079 ccms_peak/raw_data/diphen_calcurve_blk_8.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774638 29783.7 456.75 6.60944 2 0.00138855 210.087 1 temp/diphen_calcurve_blk_8.mzML3079 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651275 1536 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774614 52924.1 240.553 1.76917 6 0.000320435 181.122 1 temp/skin_04_0_OF.mzML1536 1 CCMSLIB00004680092 1252 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774587 142782.0 192.797 3.45987 3 0.00149536 432.202 1 temp/bld_plt1_trep_09_120_T2.mzML1252 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013643526 159 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774571 137175.0 23.592 0.851102 4 0.000183105 215.139 1 temp/skin_04_480_UB.mzML159 1 CCMSLIB00006366412 578 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774567 25794.2 90.8599 12.7904 3 0.00372314 291.086 1 temp/skin_09_0_UB.mzML578 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013643520 1310 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774565 330741.0 199.972 11.935 5 0.00357056 299.164 1 temp/skin_03_360_UB.mzML1310 1 CCMSLIB00005738623 2681 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774559 40635.7 427.093 0.765038 4 0.000213623 279.232 1 temp/bld_plt1_05_480_1.mzML2681 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774506 123034.0 16.339 0.919443 2 0.000335693 365.105 1 temp/skin_01_360_OF.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013642738 2276 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.77449 316029.0 357.638 3.30585 4 0.00109863 332.331 1 temp/derm_000092447.mzML2276 1 CCMSLIB00003135932 1616 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774479 72602.8 252.808 3.25008 6 0.000595093 183.102 1 temp/skin_08_240_OF.mzML1616 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013647776 1865 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774471 444580.0 294.761 3.55924 7 0.000915527 257.227 1 temp/bld_plt2_08_0_1.mzML1865 1 CCMSLIB00013651299 1825 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774457 348629.0 283.672 0.464126 4 0.000213623 460.27 1 temp/skin_08_120_OF.mzML1825 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000567923 2569 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774443 25026.8 398.696 1.41061 7 0.000396729 281.247 1 temp/skin_04_0_FH.mzML2569 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005883630 149 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774442 58700.5 22.0262 1.53458 4 0.000259399 169.036 1 temp/bld_plt2_02_120_1.mzML149 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005774141 1153 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774435 1401430.0 179.031 1.69481 2 0.000259399 153.055 1 temp/skin_07_60_UB.mzML1153 1 Massbank:AU237106 Methylparaben|methyl 4-hydroxybenzoate ESI qTof Isolated Massbank Massbank M+H 153.055 0.0 1.0 99-76-3 COC(=O)C1=CC=C(O)C=C1 1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 3.0 Positive MASSBANK 153.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H8O3 LXCFILQKKLGQFO-UHFFFAOYSA-N LXCFILQKKLGQFO Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774141 CCMSLIB00003135259 3137 ccms_peak/raw_data/diphen_calcurve_blk_7.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77441 34255.8 466.837 6.46417 2 0.00135803 210.087 1 temp/diphen_calcurve_blk_7.mzML3137 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006679960 2229 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774409 48419.4 345.944 0.430943 9 0.00012207 283.263 1 temp/skin_01_120_FH.mzML2229 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003135932 1998 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774405 34885.7 306.7 4.08343 5 182.095 183.102 2 temp/skin_03_1440_OF.mzML1998 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136025 1983 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774402 42301.5 313.126 2.60747 3 0.000793457 304.3 1 temp/bld_plt1_trep_09_120_T3.mzML1983 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003135796 1038 ccms_peak/raw_data/skin_blank_25.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7744 34971.1 153.814 0.562988 3 0.000152588 271.032 1 temp/skin_blank_25.mzML1038 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135932 1778 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774399 49132.7 271.552 4.08343 6 0.000747681 183.102 1 temp/skin_04_90_UB.mzML1778 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000209572 946 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774362 240638.0 150.682 1.24103 6 0.000213623 172.133 1 temp/skin_10_0_FH.mzML946 1 Massbank:EA256104 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209572 CCMSLIB00005884957 353 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774352 103879.0 54.9908 72.591 5 0.0132904 183.099 1 temp/skin_02_600_OF.mzML353 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006367396 497 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774347 37638.7 78.0145 13.2097 3 0.00384521 291.086 1 temp/skin_09_60_OF.mzML497 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00005720200 472 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774346 41460.0 72.4078 4.09187 3 0.000839233 205.097 1 temp/bld_plt1_02_60_1.mzML472 1 Tryptophan LC-ESI qTof Commercial Naydja M+H 205.098 204.09 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-LIBRARY 205.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00005720200 CCMSLIB00013642900 1620 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.77434 877900.0 247.945 5.85401 5 0.0017395 297.149 1 temp/skin_05_360_OF.mzML1620 1 CCMSLIB00010152336 2403 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77433 187147.0 379.948 0.846858 5 0.000305176 360.363 1 temp/derm_000092385.mzML2403 1 Cetalkonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 360.362 360.362 1.0 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 3.0 Positive MCE-DRUG 360.362 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QDYLMAYUEZBUFO-UHFFFAOYSA-N QDYLMAYUEZBUFO Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152336 CCMSLIB00000223091 520 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774322 31337.6 79.5298 1.67744 4 0.000488281 291.087 1 temp/skin_05_0_FH.mzML520 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774296 421203.0 22.8751 3.54483 2 0.00100708 284.099 1 temp/skin_05_1440_FH.mzML152 1 CCMSLIB00005435812 826 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774294 26896.9 128.291 4.45827 2 0.000869751 195.088 1 temp/bld_plt1_09_60_1.mzML826 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00013645245 151 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774291 504106.0 22.2742 2.68548 2 0.000762939 284.099 1 temp/skin_04_360_FH.mzML151 1 CCMSLIB00003135259 2726 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774286 30740.2 423.725 5.51997 2 0.00115967 210.087 1 temp/skin_08_360_UB.mzML2726 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1603 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774274 1198300.0 247.372 4.62158 5 0.00137329 297.149 1 temp/skin_10_480_UB.mzML1603 1 CCMSLIB00003136025 2077 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774262 32293.0 318.989 3.2092 3 0.000976562 304.3 1 temp/skin_10_480_OF.mzML2077 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013643520 1184 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774241 634761.0 180.549 12.853 5 0.00384521 299.164 1 temp/skin_11_1440_OF.mzML1184 1 CCMSLIB00005738623 2228 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774233 163226.0 343.571 0.218582 8 6.10352e-05 279.232 1 temp/skin_10_480_FH.mzML2228 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005884957 304 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774222 93187.3 46.0941 74.1746 5 0.0135803 183.1 1 temp/skin_08_720_UB.mzML304 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651299 1800 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774217 347544.0 283.777 0.198911 4 9.15527e-05 460.27 1 temp/bld_plt2_10_90_1.mzML1800 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006117011 1321 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774216 46024.4 206.603 0.672162 8 0.000244141 363.217 1 temp/bld_plt2_10_30_1.mzML1321 1 Cortisol - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 363.217 0.0 1.0 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 363.217 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117011 CCMSLIB00013642900 1589 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774209 1332470.0 247.328 4.51888 5 0.00134277 297.149 1 temp/skin_10_60_UB.mzML1589 1 CCMSLIB00010149160 2184 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774189 72976.6 332.163 1.42304 6 0.000854492 600.467 1 temp/skin_11_600_OF.mzML2184 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135932 1678 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774178 43669.7 256.829 3.41675 5 0.00062561 183.102 1 temp/skin_09_0_FH.mzML1678 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006367396 329 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774165 30524.6 50.7338 13.3146 3 0.00387573 291.086 1 temp/skin_10_60_FH.mzML329 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00010145118 49 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774158 44090.7 7.55974 1.24945 3 0.000366211 293.098 1 temp/bld_plt1_09_60_1.mzML49 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010118559 1272 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774156 163850.0 195.021 3.12128 6 0.000534058 171.101 1 temp/skin_09_720_OF.mzML1272 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00005884957 312 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774134 99180.6 47.2931 72.8411 5 0.0133362 183.099 1 temp/skin_05_30_OF.mzML312 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651299 1830 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774129 186602.0 285.193 0.861948 4 0.000396729 460.269 1 temp/skin_10_60_UB.mzML1830 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010152594 2233 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774124 175467.0 342.667 0.0 2 0.0 279.159 1 temp/skin_03_90_OF.mzML2233 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013651275 1546 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774124 63169.0 239.944 2.86436 6 0.000518799 181.122 1 temp/skin_10_60_FH.mzML1546 1 CCMSLIB00003136528 2442 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774121 38399.0 386.601 2.15371 8 0.000579834 269.227 1 temp/bld_plt2_11_60_1.mzML2442 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00013643520 1160 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774092 486478.0 182.109 11.5269 5 0.00344849 299.164 1 temp/skin_04_1440_OF.mzML1160 1 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774086 375778.0 22.9162 3.32999 2 0.000946045 284.099 1 temp/skin_05_720_OF.mzML154 1 CCMSLIB00000567955 1898 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774081 28566.6 293.112 1.51911 7 0.000427246 281.247 1 temp/skin_08_720_FH.mzML1898 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010152594 2269 ccms_peak/raw_data/skin_blank_28.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774071 42976.8 338.944 0.546598 2 0.000152588 279.159 1 temp/skin_blank_28.mzML2269 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135259 2871 ccms_peak/raw_data/skin_blank_10.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774067 31411.2 429.608 5.66523 2 0.00119019 210.087 1 temp/skin_blank_10.mzML2871 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010151338 2443 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774061 64784.4 381.661 1.68592 3 0.000671387 398.233 1 temp/skin_07_90_UB.mzML2443 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00013643520 1161 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774043 504992.0 181.3 12.547 5 0.00375366 299.164 1 temp/skin_10_60_FH.mzML1161 1 CCMSLIB00013645344 1525 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.77404 96434.5 236.331 84.1686 5 0.0152435 181.122 1 temp/skin_10_60_OF.mzML1525 1 CCMSLIB00013648836 1884 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.774034 25645.6 294.188 0.31011 6 9.15527e-05 295.227 1 temp/skin_10_360_UB.mzML1884 1 CCMSLIB00005738623 2729 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774032 40338.3 436.013 0.327873 4 9.15527e-05 279.232 1 temp/bld_plt1_10_1440_1.mzML2729 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00004680092 1229 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774028 154797.0 191.897 3.74231 3 0.00161743 432.203 1 temp/bld_plt1_trep_07_120_T3.mzML1229 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003136765 2667 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.774025 58548.9 411.894 0.107736 8 3.05176e-05 283.263 1 temp/skin_02_600_UB.mzML2667 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.77401 461539.0 22.6498 2.47064 3 0.000701904 284.099 1 temp/skin_05_90_UB.mzML155 1 CCMSLIB00013643520 1176 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773952 450968.0 180.65 12.343 5 0.00369263 299.164 1 temp/skin_04_120_OF.mzML1176 1 CCMSLIB00003139251 1604 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773928 57284.0 253.332 3.10676 8 0.00115967 373.274 1 temp/bld_plt1_02_0_1.mzML1604 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-2H2O 373.273 408.288 1.0 81254 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 3.0 Positive GNPS-NIST14-MATCHES 373.273 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:CCMSLIB00003139251 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773911 291650.0 23.0739 3.22258 2 0.000915527 284.099 1 temp/skin_03_0_OF.mzML155 1 CCMSLIB00013643520 1189 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773866 407758.0 181.841 13.2611 5 0.00396729 299.164 1 temp/skin_03_120_OF.mzML1189 1 CCMSLIB00013643520 1178 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.77384 457601.0 181.248 12.853 5 0.00384521 299.164 1 temp/skin_04_360_UB.mzML1178 1 CCMSLIB00003138424 2058 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773832 22647.2 320.586 30.3881 3 0.00924683 304.3 1 temp/skin_08_60_FH.mzML2058 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003136000 216 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773831 49580.3 32.5946 86.3004 4 0.0151978 176.118 1 temp/skin_01_60_UB.mzML216 1 Spectral Match to L-Citrulline from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 176.103 175.096 1.0 372758 C(C[C@@H](C(=O)O)N)CNC(=O)N InChI=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)/t4-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00003136000 CCMSLIB00005738623 2201 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773818 156985.0 342.162 0.218582 8 6.10352e-05 279.232 1 temp/skin_02_90_OF.mzML2201 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136870 2220 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7738 29820.9 346.721 0.107736 7 3.05176e-05 283.263 1 temp/skin_02_600_OF.mzML2220 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 1788 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773799 29891.8 277.198 0.218582 6 6.10352e-05 279.232 1 temp/skin_02_120_OF.mzML1788 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2689 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773793 40546.5 422.582 8.13469 2 0.00170898 210.088 1 temp/skin_07_600_FH.mzML2689 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 1825 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77377 51957.6 277.062 0.327873 5 9.15527e-05 279.232 1 temp/skin_11_240_OF.mzML1825 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1164 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773748 481989.0 181.183 12.955 5 0.00387573 299.164 1 temp/skin_10_600_OF.mzML1164 1 CCMSLIB00013651275 1580 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773733 58551.8 241.569 1.93766 6 0.000350952 181.122 1 temp/skin_03_240_OF.mzML1580 1 CCMSLIB00003136765 2248 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773731 121518.0 344.446 0.107736 10 3.05176e-05 283.263 1 temp/skin_04_360_OF.mzML2248 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003136765 2687 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773718 61477.7 413.87 1.07736 9 0.000305176 283.263 1 temp/skin_11_600_UB.mzML2687 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00000567955 2589 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773677 83285.7 413.615 2.27867 8 0.000640869 281.248 1 temp/bld_plt1_10_1440_1.mzML2589 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567955 1906 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773675 97383.4 291.655 1.95315 8 0.000549316 281.248 1 temp/skin_04_360_OF.mzML1906 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005884957 347 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773673 95291.1 54.2011 72.6744 5 0.0133057 183.099 1 temp/skin_04_480_OF.mzML347 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643520 1172 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773671 415540.0 182.248 12.241 5 0.00366211 299.164 1 temp/skin_07_600_OF.mzML1172 1 CCMSLIB00003135932 876 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773657 90309.2 136.239 2.75007 5 0.00050354 183.102 1 temp/skin_10_1440_UB.mzML876 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1151 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773651 361539.0 181.041 13.3631 5 0.0039978 299.164 1 temp/skin_08_240_OF.mzML1151 1 CCMSLIB00013642900 1580 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773642 1079970.0 247.818 4.92969 5 0.00146484 297.149 1 temp/skin_07_120_FH.mzML1580 1 CCMSLIB00013654560 1443 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.77364 48032.6 224.772 1.2379 2 0.000427246 345.137 1 temp/bld_plt2_03_120_1.mzML1443 1 CCMSLIB00013654623 1026 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773636 38156.0 159.551 3.36787 5 0.00100708 299.027 1 temp/bld_plt2_07_0_1.mzML1026 1 CCMSLIB00005738623 2245 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773628 261879.0 343.358 0.0 8 0.0 279.232 1 temp/skin_11_720_FH.mzML2245 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006366743 613 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773623 19992.2 96.2247 12.5807 2 0.00366211 291.086 1 temp/skin_07_240_FH.mzML613 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773621 454616.0 22.6652 3.43741 2 0.000976562 284.099 1 temp/skin_04_480_UB.mzML153 1 CCMSLIB00000221217 471 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773596 43061.3 72.6007 3.04036 4 0.00088501 291.086 1 temp/skin_03_60_OF.mzML471 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010150326 2417 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773596 49030.1 373.156 0.654672 5 0.000213623 326.305 1 temp/skin_09_0_FH.mzML2417 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150326 CCMSLIB00003135259 2797 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773574 37923.7 433.482 6.68207 2 0.00140381 210.087 1 temp/skin_03_720_FH.mzML2797 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642738 2206 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773555 252237.0 345.998 3.76499 4 0.00125122 332.331 1 temp/derm_000092416.mzML2206 1 CCMSLIB00005731255 2655 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773533 62245.3 424.246 2.82121 7 0.000793457 281.248 1 temp/bld_plt1_08_600_1.mzML2655 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00004680092 1252 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773522 136145.0 192.431 3.38927 3 0.00146484 432.202 1 temp/bld_plt2_02_120_1.mzML1252 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013643520 1179 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773516 371331.0 180.694 12.853 5 0.00384521 299.164 1 temp/skin_05_30_OF.mzML1179 1 CCMSLIB00010149160 2189 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773506 61794.8 331.335 3.15102 5 0.00189209 600.47 1 temp/skin_11_240_FH.mzML2189 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00004719735 1322 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773482 57982.3 206.366 0.672162 9 0.000244141 363.217 1 temp/bld_plt1_05_480_1.mzML1322 1 Hydrocortisone ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001965 [M+H]+ 363.217 0.0 1.0 C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719735 CCMSLIB00005435596 1488 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77347 72855.6 234.932 0.350585 2 0.000183105 522.286 1 temp/derm_000092430.mzML1488 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+Na 522.286 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 522.286 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:CCMSLIB00005435596 CCMSLIB00003135932 1957 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773455 41409.1 301.723 3.16674 6 0.000579834 183.102 1 temp/skin_05_0_UB.mzML1957 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2376 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773447 38463.5 373.137 0.765038 6 0.000213623 279.232 1 temp/bld_plt2_trep_10_120_T3.mzML2376 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013645245 148 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773438 424150.0 21.924 3.97451 2 0.00112915 284.099 1 temp/skin_04_1440_OF.mzML148 1 CCMSLIB00005884957 178 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773421 99388.6 26.7729 86.3425 5 0.0158081 183.102 1 temp/skin_08_30_UB.mzML178 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135932 1749 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773392 49417.7 269.047 3.75009 6 0.000686646 183.102 1 temp/skin_05_0_OF.mzML1749 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010114338 2271 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773379 44445.8 345.321 1.61071 6 0.000427246 265.253 1 temp/skin_11_120_UB.mzML2271 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013642738 2248 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773379 135834.0 347.805 2.57122 4 0.000854492 332.331 1 temp/skin_08_720_FH.mzML2248 1 CCMSLIB00010149160 2124 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773371 55259.3 329.529 3.45596 5 0.0020752 600.47 1 temp/skin_01_480_UB.mzML2124 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006367888 624 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773311 26491.7 99.4558 14.0484 2 0.00408936 291.086 1 temp/skin_01_0_UB.mzML624 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367888 CCMSLIB00010118559 1257 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773307 129309.0 194.982 2.49703 5 0.000427246 171.102 1 temp/skin_02_1440_OF.mzML1257 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00003135259 2748 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773297 39766.5 425.871 7.40838 2 0.0015564 210.088 1 temp/skin_05_0_UB.mzML2748 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 21 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773276 39762.0 3.2702 0.937087 2 0.000274658 293.098 1 temp/bld_plt1_10_60_1.mzML21 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005884957 1058 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77323 77475.6 165.343 86.0091 5 0.0157471 183.102 1 temp/derm_000092430.mzML1058 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651150 152 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773215 290007.0 22.575 2.05683 3 0.000442505 215.139 1 temp/skin_02_600_FH.mzML152 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013643305 1238 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773201 32243.6 195.11 0.990025 6 0.000335693 339.076 1 temp/derm_000092430.mzML1238 1 CCMSLIB00010150328 2391 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7732 59098.2 373.206 0.374098 6 0.00012207 326.305 1 temp/skin_09_1440_FH.mzML2391 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150328 CCMSLIB00000578056 1074 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773194 47697.0 165.961 80.5408 4 0.0131378 163.133 1 temp/bld_plt2_03_30_1.mzML1074 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00013642323 1499 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773191 37531.4 228.946 33.9053 6 0.00939941 277.216 1 temp/skin_02_720_UB.mzML1499 1 CCMSLIB00003060632 1008 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773175 30797.1 154.798 0.562988 2 0.000152588 271.032 1 temp/bld_plt2_05_30_1.mzML1008 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00003135259 2714 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773156 38440.8 426.557 6.97259 2 0.00146484 210.087 1 temp/skin_01_240_UB.mzML2714 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000578056 1070 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773156 32729.9 165.536 80.4473 4 0.0131226 163.133 1 temp/bld_plt2_07_90_1.mzML1070 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00006675278 144 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773149 82061.4 21.4317 1.53123 2 0.000396729 259.092 1 temp/skin_01_240_OF.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013642144 155 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773145 275424.0 23.1264 6.98227 2 0.00198364 284.099 1 temp/skin_08_30_FH.mzML155 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135259 2786 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77314 33865.7 431.696 5.30207 2 0.00111389 210.087 1 temp/skin_08_720_OF.mzML2786 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2778 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773107 42211.3 429.874 7.33575 2 0.00154114 210.088 1 temp/skin_02_720_FH.mzML2778 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642870 1546 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773087 67603.0 237.893 2.61161 6 0.000473022 181.122 1 temp/skin_04_60_UB.mzML1546 1 CCMSLIB00013651150 153 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773085 302217.0 23.0037 2.48238 3 0.000534058 215.139 1 temp/skin_02_480_FH.mzML153 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005435780 299 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773083 56899.5 46.1345 2.51828 4 0.000793457 315.08 1 temp/bld_plt1_05_240_1.mzML299 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013643520 1300 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773069 202355.0 199.68 12.343 5 0.00369263 299.164 1 temp/skin_04_0_UB.mzML1300 1 CCMSLIB00013650598 1670 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773057 27081.4 259.648 1.24193 7 0.000274658 221.154 1 temp/skin_07_600_FH.mzML1670 1 CCMSLIB00013642900 1589 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773057 1472540.0 247.869 5.75131 5 0.00170898 297.149 1 temp/skin_01_1440_UB.mzML1589 1 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.773052 456054.0 22.6456 4.08193 2 0.00115967 284.099 1 temp/skin_09_360_FH.mzML155 1 CCMSLIB00005436240 115 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773044 56547.3 17.0065 1.67172 2 0.000610352 365.106 1 temp/skin_04_480_OF.mzML115 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005884957 354 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773041 99451.4 53.9697 73.1744 5 0.0133972 183.099 1 temp/skin_04_120_OF.mzML354 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643520 1165 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.77303 341979.0 181.272 12.037 5 0.00360107 299.164 1 temp/skin_08_240_FH.mzML1165 1 CCMSLIB00003137464 2485 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.773026 31522.1 388.691 2.72047 7 0.000732422 269.227 1 temp/bld_plt1_trep_10_120_T2.mzML2485 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00006674961 1191 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772987 92050.2 182.848 81.7244 2 0.0155334 190.087 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML1191 1 N_acety_glutamic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M+H 190.071 189.064 1.0 1188-37-0 70914.0 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)/t5-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 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:CCMSLIB00006674961 CCMSLIB00010149160 2124 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772974 87430.6 328.327 1.3214 6 0.000793457 600.467 1 temp/skin_08_720_FH.mzML2124 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013649166 2422 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772969 44993.9 371.448 2.93314 6 0.00115967 395.368 1 temp/skin_11_120_FH.mzML2422 1 CCMSLIB00013651299 1816 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772953 418133.0 284.424 0.861948 4 0.000396729 460.269 1 temp/skin_07_60_OF.mzML1816 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010107222 1603 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772941 141475.0 243.593 2.22949 5 0.00038147 171.102 1 temp/skin_03_90_FH.mzML1603 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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 CCMSLIB00010145118 1594 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772937 37505.6 247.09 0.104121 2 3.05176e-05 293.098 1 temp/bld_plt2_09_90_1.mzML1594 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772932 587768.0 16.6905 0.0 6 0.0 235.119 1 temp/skin_05_30_UB.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00004680092 1230 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772931 92836.6 191.875 3.45987 3 0.00149536 432.202 1 temp/bld_plt1_05_480_1.mzML1230 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013643520 1168 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772927 449226.0 181.359 13.4651 5 0.00402832 299.164 1 temp/skin_10_1440_UB.mzML1168 1 CCMSLIB00010118559 1274 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772925 251759.0 195.172 2.22949 5 0.00038147 171.102 1 temp/skin_03_90_OF.mzML1274 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00000424785 294 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772918 40598.2 45.6123 5.89888 2 0.00106812 181.072 1 temp/bld_plt2_03_60_1.mzML294 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00003135259 2791 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772908 32974.8 436.651 6.46417 2 0.00135803 210.087 1 temp/skin_02_120_UB.mzML2791 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1156 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772858 276650.0 180.881 12.751 5 0.0038147 299.164 1 temp/skin_09_90_UB.mzML1156 1 CCMSLIB00003137228 947 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772833 233279.0 146.422 2.58976 5 0.000701904 271.032 1 temp/skin_05_1440_OF.mzML947 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 1.0 144821 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) 3.0 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 CCMSLIB00003135259 2799 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772833 36033.3 431.386 6.31891 2 0.00132751 210.087 1 temp/skin_11_90_OF.mzML2799 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654623 1043 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772825 40796.8 160.088 3.36787 5 0.00100708 299.027 1 temp/bld_plt2_04_360_1.mzML1043 1 CCMSLIB00013654421 1280 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772814 122462.0 196.43 55.3944 8 0.015686 283.154 1 temp/skin_09_120_UB.mzML1280 1 CCMSLIB00003140196 1378 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77281 53815.5 214.79 9.00053 7 0.00454712 505.211 1 temp/skin_09_60_OF.mzML1378 1 Spectral Match to Chlorhexidine from NIST14 ESI HCD Isolated Data from P.Dorrestein Data deposited by amelnik M+H 505.206 0.0 1.0 55561 3.0 Positive GNPS-NIST14-MATCHES 505.206 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140196 CCMSLIB00003135932 1631 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772787 89635.6 252.157 3.41675 6 0.00062561 183.102 1 temp/skin_08_0_UB.mzML1631 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2791 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772783 29359.0 430.781 7.19048 2 0.00151062 210.088 1 temp/skin_03_480_UB.mzML2791 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013645344 1558 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772782 70771.2 236.734 83.4103 5 0.0151062 181.122 1 temp/skin_11_120_UB.mzML1558 1 CCMSLIB00013645245 147 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772777 456720.0 21.8462 3.86709 2 0.00109863 284.099 1 temp/skin_08_30_OF.mzML147 1 CCMSLIB00013643520 1172 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772771 481459.0 181.031 12.751 5 0.0038147 299.164 1 temp/skin_04_1440_UB.mzML1172 1 CCMSLIB00003135932 1984 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772768 33706.7 307.287 4.2501 6 0.000778198 183.102 1 temp/skin_10_240_OF.mzML1984 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1198 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772767 650390.0 180.756 12.649 5 0.00378418 299.164 1 temp/skin_11_1440_UB.mzML1198 1 CCMSLIB00005435780 216 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772763 43845.5 33.0811 3.48685 4 0.00109863 315.08 1 temp/bld_plt2_03_720_1.mzML216 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013651299 1811 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772754 474040.0 284.561 0.72934 4 0.000335693 460.269 1 temp/bld_plt1_03_480_1.mzML1811 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005738623 1851 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772742 45658.3 283.354 0.0 5 0.0 279.232 1 temp/skin_02_1440_UB.mzML1851 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010111615 180 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772737 42258.3 27.1173 1.03631 5 0.000213623 206.139 1 temp/skin_02_0_FH.mzML180 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00010144920 1849 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772722 27473.7 284.202 0.28763 3 9.15527e-05 318.3 1 temp/skin_04_1440_UB.mzML1849 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00013643520 1186 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772688 559176.0 181.098 11.935 5 0.00357056 299.164 1 temp/skin_03_480_UB.mzML1186 1 CCMSLIB00013651275 1562 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772675 53706.4 237.877 2.35889 6 0.000427246 181.122 1 temp/skin_11_120_FH.mzML1562 1 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772671 477340.0 22.4411 3.54483 2 0.00100708 284.099 1 temp/skin_02_600_UB.mzML152 1 CCMSLIB00013642144 152 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772665 299365.0 22.916 6.87485 3 0.00195312 284.099 1 temp/skin_01_360_OF.mzML152 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00005738623 2710 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772663 26008.5 433.506 0.218582 5 6.10352e-05 279.232 1 temp/bld_plt1_03_360_1.mzML2710 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651299 1829 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772648 401903.0 284.371 0.72934 4 0.000335693 460.269 1 temp/skin_08_60_FH.mzML1829 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013651275 1528 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772639 49258.1 239.03 2.61163 6 0.000473022 181.122 1 temp/skin_04_60_OF.mzML1528 1 CCMSLIB00000567955 1896 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772631 83033.2 291.75 2.27867 8 0.000640869 281.248 1 temp/skin_08_600_UB.mzML1896 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010145118 1510 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772629 36852.6 234.982 0.208242 2 6.10352e-05 293.098 1 temp/bld_plt2_03_1440_1.mzML1510 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010125664 2664 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772628 28480.7 415.082 1.15051 7 0.000305176 265.253 1 temp/skin_10_480_FH.mzML2664 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010133711 1487 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77262 66167.0 233.785 0.130888 8 6.10352e-05 466.316 1 temp/bld_plt2_08_360_1.mzML1487 1 Glycocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 466.316 465.309 1.0 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]3C[C@H](O)[C@]12C """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""" RFDAIACWWDREDC-FRVQLJSFSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010133711 CCMSLIB00013651299 1874 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772607 77924.4 285.251 0.132607 4 6.10352e-05 460.27 1 temp/skin_09_360_FH.mzML1874 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010118559 1243 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772602 124993.0 194.467 3.12128 6 0.000534058 171.101 1 temp/skin_09_30_UB.mzML1243 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00013651150 156 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772595 158939.0 23.0494 2.05683 3 0.000442505 215.139 1 temp/skin_02_60_UB.mzML156 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003136956 2696 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772594 84624.5 431.773 3.44143 2 0.00201416 585.271 1 temp/bld_plt2_10_30_1.mzML2696 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003135932 1342 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772593 69351.5 207.587 3.33341 6 0.000610352 183.102 1 temp/skin_02_600_UB.mzML1342 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006681219 203 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772576 259748.0 30.3122 0.261401 4 4.57764e-05 175.119 1 temp/skin_08_600_UB.mzML203 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013651150 162 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772554 305222.0 23.8199 1.48943 3 0.000320435 215.139 1 temp/skin_09_720_UB.mzML162 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013642323 1465 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772543 32341.0 229.209 33.3549 6 0.00924683 277.216 1 temp/skin_07_90_FH.mzML1465 1 CCMSLIB00013655151 328 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772539 29697.0 50.6191 2.46641 5 0.000579834 235.093 1 temp/bld_plt2_11_360_1.mzML328 1 CCMSLIB00000209586 960 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772533 154538.0 150.294 1.15239 6 0.000198364 172.133 1 temp/skin_08_240_UB.mzML960 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00013645245 151 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772509 413508.0 22.7553 2.2558 2 0.000640869 284.099 1 temp/skin_02_0_OF.mzML151 1 CCMSLIB00000567955 2150 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772499 46144.9 329.154 1.95315 8 0.000549316 281.248 1 temp/skin_05_480_UB.mzML2150 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006366247 643 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772492 32425.2 100.559 12.5807 3 0.00366211 291.086 1 temp/skin_07_480_OF.mzML643 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366247 CCMSLIB00005884957 360 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772476 96421.0 54.8045 72.7577 5 0.0133209 183.099 1 temp/skin_05_120_UB.mzML360 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135932 1843 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772472 42267.3 285.81 3.66676 6 0.000671387 183.102 1 temp/skin_07_480_OF.mzML1843 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1289 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772469 197913.0 200.13 11.935 5 0.00357056 299.164 1 temp/skin_10_600_OF.mzML1289 1 CCMSLIB00005731255 1893 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772457 27831.8 293.298 1.51911 7 0.000427246 281.247 1 temp/skin_10_720_OF.mzML1893 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003136870 2207 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772453 33437.3 345.723 0.861887 7 0.000244141 283.263 1 temp/skin_01_30_OF.mzML2207 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005465559 1527 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77244 98857.1 238.158 0.0657306 10 3.05176e-05 464.283 1 temp/bld_plt2_11_360_1.mzML1527 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 1.0 [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""" 1.0 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 CCMSLIB00003135259 2470 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772435 29528.4 393.703 6.5368 2 0.00137329 210.087 1 temp/bld_plt1_01_0_1.mzML2470 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 2116 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772426 31127.7 328.746 1.62762 7 0.000457764 281.247 1 temp/skin_10_720_FH.mzML2116 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013647776 1865 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772417 162792.0 295.453 3.20331 7 0.000823975 257.227 1 temp/bld_plt1_08_240_1.mzML1865 1 CCMSLIB00003135259 2694 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772414 32000.6 425.094 7.19048 2 0.00151062 210.088 1 temp/skin_05_720_FH.mzML2694 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000205903 159 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772413 27534.8 23.8351 1.51935 4 0.000366211 241.031 1 temp/bld_plt2_10_240_1.mzML159 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00013651150 158 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772404 147913.0 23.4802 2.34053 3 0.00050354 215.139 1 temp/skin_02_360_UB.mzML158 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013651299 1830 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772403 275722.0 284.187 0.530429 4 0.000244141 460.27 1 temp/skin_01_480_UB.mzML1830 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003136870 2662 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772402 48352.9 413.242 0.969623 8 0.000274658 283.263 1 temp/skin_10_360_FH.mzML2662 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010114338 2620 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772392 25766.6 414.19 0.0 6 0.0 265.253 1 temp/bld_plt2_09_0_1.mzML2620 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010148019 1918 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772378 35246.8 295.592 0.0 5 0.0 300.29 1 temp/skin_05_120_UB.mzML1918 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010139965 1540 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772373 94966.3 234.294 0.657306 7 0.000305176 464.283 1 temp/derm_000092423.mzML1540 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 464.283 499.297 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" BHTRKEVKTKCXOH-LBSADWJPSA-N 3.0 Positive MCE-DRUG 464.283 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:CCMSLIB00010139965 CCMSLIB00005464198 196 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772363 41609.2 29.5387 0.168538 5 3.05176e-05 181.072 1 temp/skin_08_720_OF.mzML196 1 THEOBROMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 181.072 180.065 1.0 83-67-0 CN1C=NC2=C1C(=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)""" 1.0 Positive GNPS-MSMLS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464198 CCMSLIB00010145118 21 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772338 46544.2 3.28028 0.624725 2 0.000183105 293.098 1 temp/bld_plt1_07_1440_1.mzML21 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013651299 1831 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772329 276794.0 282.538 0.72934 4 0.000335693 460.269 1 temp/derm_000092375.mzML1831 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013643520 1259 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772325 123514.0 199.327 10.8129 5 0.00323486 299.165 1 temp/skin_08_30_UB.mzML1259 1 CCMSLIB00005435812 739 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772304 25001.7 112.956 4.38006 2 0.000854492 195.088 1 temp/bld_plt1_02_90_1.mzML739 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00010148100 304 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772286 82875.5 45.3351 31.9484 2 0.0108032 338.135 1 temp/skin_03_480_OF.mzML304 1 Tecadenoson ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 338.146 337.139 1.0 OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O """InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1""" OESBDSFYJMDRJY-BAYCTPFLSA-N 3.0 Positive MCE-DRUG 338.146 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C14H19N5O5 OESBDSFYJMDRJY-BAYCTPFLSA-N OESBDSFYJMDRJY Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010148100 CCMSLIB00010132844 1658 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772281 95699.5 258.221 0.368303 10 0.000152588 414.3 1 temp/bld_plt2_04_90_1.mzML1658 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00006581639 2691 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772279 116421.0 415.219 0.107736 14 3.05176e-05 283.263 1 temp/skin_04_1440_UB.mzML2691 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00003136870 2667 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772276 51056.8 412.96 0.969623 8 0.000274658 283.263 1 temp/skin_11_360_UB.mzML2667 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010145118 1582 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772272 37487.1 243.609 0.416483 2 0.00012207 293.098 1 temp/bld_plt2_05_90_1.mzML1582 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013651299 1886 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772257 214951.0 284.306 0.198911 4 9.15527e-05 460.27 1 temp/bld_plt2_blk_03.mzML1886 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013655185 944 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772255 42913.0 147.359 2.45005 5 0.000671387 274.031 1 temp/bld_plt1_04_240_1.mzML944 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013643520 1190 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772249 477585.0 181.64 13.3631 5 0.0039978 299.164 1 temp/skin_05_600_UB.mzML1190 1 CCMSLIB00000221217 635 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772244 30919.0 99.6799 2.20164 3 0.000640869 291.086 1 temp/skin_10_30_UB.mzML635 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013642900 1621 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772236 330763.0 247.13 5.95671 5 0.00177002 297.149 1 temp/skin_05_600_UB.mzML1621 1 CCMSLIB00013654436 2274 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772229 132518.0 345.825 42.6104 3 0.0141602 332.331 1 temp/skin_11_1440_UB.mzML2274 1 CCMSLIB00010114338 2691 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772216 35219.0 412.369 0.575254 7 0.000152588 265.253 1 temp/skin_05_0_FH.mzML2691 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772215 413879.0 22.5458 2.36322 2 0.000671387 284.099 1 temp/skin_02_360_UB.mzML152 1 CCMSLIB00006118804 2580 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772214 105233.0 413.063 3.68697 5 0.000564575 153.128 1 temp/bld_plt2_03_30_1.mzML2580 1 D-camphor - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 153.127 0.0 1.0 C[C@@]12CC[C@@H](C1(C)C)CC2=O InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 153.127 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H16O DSSYKIVIOFKYAU-XCBNKYQSSA-N DSSYKIVIOFKYAU Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Camphane monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118804 CCMSLIB00006581639 2230 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7722 108368.0 344.106 0.107736 12 3.05176e-05 283.263 1 temp/skin_04_240_UB.mzML2230 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00005738636 223 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772188 24069.2 34.1912 1.38642 3 0.000305176 220.118 1 temp/bld_plt1_07_120_1.mzML223 1 Massbank:RP012301 Pantothenic acid|D-pantothenic acid|3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid ESI qTof Isolated Massbank Massbank M+H 220.118 0.0 1.0 61-67-6 CC(C)(CO)C(O)C(=O)NCCC(O)=O 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) 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00005738636 CCMSLIB00005464123 681 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772177 271081.0 106.47 80.9717 5 0.0136871 169.05 1 temp/skin_07_720_UB.mzML681 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772175 475430.0 22.3046 2.36322 2 0.000671387 284.099 1 temp/skin_10_120_UB.mzML153 1 CCMSLIB00003138556 2385 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772151 51277.1 365.732 1.93092 3 0.000579834 300.29 1 temp/skin_03_120_FH.mzML2385 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00003135932 1114 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772149 135184.0 173.664 4.33344 5 0.000793457 183.102 1 temp/skin_07_30_FH.mzML1114 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 3198 ccms_peak/raw_data/diphen_calcurve_100ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772148 29515.9 476.089 6.7547 2 0.00141907 210.087 1 temp/diphen_calcurve_100ngmL_1.mzML3198 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2815 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772142 36028.1 432.512 5.73786 2 0.00120544 210.087 1 temp/skin_03_1440_FH.mzML2815 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005731255 2365 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772123 63692.0 363.323 2.17016 7 0.000610352 281.248 1 temp/skin_03_30_UB.mzML2365 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013654763 1393 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772104 92341.2 213.443 0.784903 2 0.000213623 272.165 1 temp/bld_plt1_trep_10_120_T3.mzML1393 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010149160 2081 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772102 77051.6 324.845 0.0 5 0.0 600.468 1 temp/skin_02_0_UB.mzML2081 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010118559 1252 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772066 160856.0 194.285 2.85374 6 0.000488281 171.102 1 temp/skin_08_0_UB.mzML1252 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00010150328 2406 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772057 52448.4 373.447 0.280574 4 9.15527e-05 326.305 1 temp/skin_05_60_FH.mzML2406 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150328 CCMSLIB00010114338 2656 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77204 21799.6 414.64 1.26556 6 0.000335693 265.253 1 temp/skin_02_90_UB.mzML2656 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005884957 348 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772038 94558.6 53.3393 72.2577 5 0.0132294 183.099 1 temp/skin_10_1440_UB.mzML348 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005738623 2538 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772037 38942.4 404.603 1.09291 4 0.000305176 279.232 1 temp/bld_plt2_trep_07_120_T2.mzML2538 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003139085 137 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.772031 39950.3 20.1178 3.81312 5 0.00137329 360.15 1 temp/skin_11_480_FH.mzML137 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00013643520 1189 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.772017 694616.0 180.889 12.853 5 0.00384521 299.164 1 temp/skin_11_720_UB.mzML1189 1 CCMSLIB00013643520 1166 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771997 388400.0 181.172 13.057 5 0.00390625 299.164 1 temp/skin_09_240_UB.mzML1166 1 CCMSLIB00000567923 1874 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771989 81502.1 291.805 0.651049 9 0.000183105 281.247 1 temp/skin_09_1440_FH.mzML1874 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006366743 323 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771978 22524.3 48.2482 12.371 2 0.00360107 291.086 1 temp/skin_05_0_FH.mzML323 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013643520 1191 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771974 600979.0 180.384 11.4249 5 0.00341797 299.165 1 temp/skin_11_240_OF.mzML1191 1 CCMSLIB00005884957 343 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77193 95737.0 53.9046 73.8412 5 0.0135193 183.1 1 temp/skin_07_1440_FH.mzML343 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651299 1813 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771929 565336.0 283.804 0.0663037 4 3.05176e-05 460.27 1 temp/skin_07_90_FH.mzML1813 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003136025 2051 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77192 42402.2 318.464 2.50719 3 0.000762939 304.3 1 temp/skin_07_600_OF.mzML2051 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771907 483598.0 22.7256 3.86709 2 0.00109863 284.099 1 temp/skin_01_1440_UB.mzML155 1 CCMSLIB00005435564 1403 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77189 70699.3 214.711 3.0368 9 0.00140381 462.267 1 temp/derm_000092418.mzML1403 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00005738623 2486 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771885 34556.0 394.446 0.655747 4 0.000183105 279.232 1 temp/bld_plt2_04_1440_1.mzML2486 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010150325 2394 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771875 75931.5 372.734 0.374098 6 0.00012207 326.305 1 temp/skin_01_720_UB.mzML2394 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00013651272 2004 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771867 40401.5 309.44 0.833488 4 0.000213623 256.3 1 temp/skin_10_30_FH.mzML2004 1 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771859 432699.0 22.6175 2.2558 2 0.000640869 284.099 1 temp/skin_01_1440_OF.mzML152 1 CCMSLIB00003135932 1670 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771855 177402.0 253.567 3.75009 6 0.000686646 183.102 1 temp/skin_03_360_OF.mzML1670 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1171 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771854 208755.0 181.174 12.955 5 0.00387573 299.164 1 temp/skin_07_360_OF.mzML1171 1 CCMSLIB00010140012 1428 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771834 15257.9 211.825 1.55877 3 0.000427246 274.093 1 temp/bld_plt2_trep_07_120_T1.mzML1428 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00010140010 1428 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771831 26923.6 222.097 0.334022 4 9.15527e-05 274.092 1 temp/bld_plt1_05_240_1.mzML1428 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00010118559 1253 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771814 160844.0 194.395 2.40785 6 0.000411987 171.102 1 temp/skin_09_240_UB.mzML1253 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00000209586 964 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771808 171248.0 151.033 0.265936 6 4.57764e-05 172.133 1 temp/skin_02_600_OF.mzML964 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00003135259 2949 ccms_peak/raw_data/skin_blank_24.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771805 36936.7 442.24 6.7547 2 0.00141907 210.087 1 temp/skin_blank_24.mzML2949 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2842 ccms_peak/raw_data/diphen_calcurve_5ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771784 31694.1 428.434 6.31891 2 0.00132751 210.087 1 temp/diphen_calcurve_5ngmL_3.mzML2842 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010132843 1632 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771781 177583.0 259.226 0.368303 12 0.000152588 414.3 1 temp/bld_plt1_02_60_1.mzML1632 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00005738688 1819 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771779 29578.2 277.5 0.874329 5 0.000244141 279.232 1 temp/skin_09_30_FH.mzML1819 1 Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1.0 463-40-1 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- 3.0 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:CCMSLIB00005738688 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771774 305558.0 22.6814 3.43741 2 0.000976562 284.099 1 temp/skin_08_480_UB.mzML152 1 CCMSLIB00005436240 105 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77176 154512.0 15.8563 1.42096 2 0.000518799 365.106 1 temp/skin_01_60_OF.mzML105 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00006366412 477 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771753 29056.8 75.6944 13.1049 3 0.0038147 291.086 1 temp/skin_01_720_FH.mzML477 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00003136870 2274 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771741 45177.1 344.019 2.15472 8 0.000610352 283.264 1 temp/bld_plt2_blk_02.mzML2274 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 3400 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771733 43445.1 534.148 7.48101 2 0.00157166 210.088 1 temp/bld_plt2_trep_09_120_T2.mzML3400 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654764 1280 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771727 91416.9 200.674 7.93954 2 0.00192261 242.154 1 temp/bld_plt1_10_360_1.mzML1280 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00003135932 1527 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771713 80388.1 233.758 3.08341 6 0.000564575 183.102 1 temp/skin_11_90_UB.mzML1527 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000209586 977 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771703 159081.0 151.939 0.975099 6 0.000167847 172.133 1 temp/skin_09_1440_OF.mzML977 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00013643520 1153 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771701 407116.0 181.029 13.2611 5 0.00396729 299.164 1 temp/skin_10_360_UB.mzML1153 1 CCMSLIB00003136870 2607 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77167 36225.6 415.322 2.04698 8 0.000579834 283.264 1 temp/bld_plt1_09_600_1.mzML2607 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136956 2703 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771666 80178.8 430.741 3.85857 2 0.0022583 585.271 1 temp/bld_plt2_08_0_1.mzML2703 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003135932 1655 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771664 57956.6 256.079 4.2501 6 0.000778198 183.102 1 temp/skin_10_90_FH.mzML1655 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1998 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771652 49807.4 303.718 3.75009 6 0.000686646 183.102 1 temp/skin_11_720_UB.mzML1998 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 1900 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771629 105264.0 290.732 2.38718 8 0.000671387 281.248 1 temp/skin_05_120_OF.mzML1900 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013642900 1616 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771626 845192.0 248.253 4.51888 5 0.00134277 297.149 1 temp/skin_07_240_UB.mzML1616 1 CCMSLIB00013651150 163 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771607 227817.0 23.6824 1.77313 3 0.00038147 215.139 1 temp/skin_01_600_OF.mzML163 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013647456 1856 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771601 120903.0 287.748 3.10111 10 0.000915527 295.227 1 temp/skin_08_1440_FH.mzML1856 1 CCMSLIB00003135932 1756 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771585 43188.9 273.221 3.16674 6 0.000579834 183.102 1 temp/skin_05_60_UB.mzML1756 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010149160 2132 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771579 265925.0 331.805 2.33786 5 0.00140381 600.47 1 temp/skin_07_600_FH.mzML2132 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013643520 1190 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771575 839991.0 182.873 12.853 5 0.00384521 299.164 1 temp/skin_11_360_UB.mzML1190 1 CCMSLIB00006367396 519 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771567 30888.8 81.0138 12.6855 3 0.00369263 291.086 1 temp/skin_07_0_UB.mzML519 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013651150 158 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771564 277024.0 23.3828 1.63128 3 0.000350952 215.139 1 temp/skin_02_120_FH.mzML158 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003060632 1004 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771537 28630.7 154.797 0.788184 2 0.000213623 271.032 1 temp/bld_plt1_11_480_1.mzML1004 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00013643520 1158 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771537 513285.0 181.109 13.5671 5 0.00405884 299.164 1 temp/skin_05_60_UB.mzML1158 1 CCMSLIB00013643520 1159 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771535 423375.0 180.911 12.853 5 0.00384521 299.164 1 temp/skin_08_1440_UB.mzML1159 1 CCMSLIB00010114338 2218 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771518 44379.7 345.809 0.920407 6 0.000244141 265.253 1 temp/skin_08_60_UB.mzML2218 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010140012 1438 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771517 18879.4 220.944 1.22475 3 0.000335693 274.092 1 temp/bld_plt2_11_240_1.mzML1438 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00010149160 2147 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771497 54493.4 332.342 0.101646 6 6.10352e-05 600.468 1 temp/skin_09_720_FH.mzML2147 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010149160 2162 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771495 62562.4 331.724 1.62634 5 0.000976562 600.467 1 temp/skin_01_480_OF.mzML2162 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135932 1691 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771479 59341.1 256.029 3.50009 5 0.000640869 183.102 1 temp/skin_11_90_FH.mzML1691 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2781 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771441 35338.2 443.931 0.874329 5 0.000244141 279.232 1 temp/bld_plt2_04_720_1.mzML2781 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2779 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771432 32601.5 429.059 7.77153 2 0.00163269 210.088 1 temp/skin_04_600_UB.mzML2779 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003137228 908 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771407 159946.0 142.648 1.91417 5 0.000518799 271.032 1 temp/skin_01_1440_OF.mzML908 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 1.0 144821 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) 3.0 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 CCMSLIB00003135259 3001 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771389 35090.6 467.168 6.5368 2 0.00137329 210.087 1 temp/derm_000092425.mzML3001 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2749 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771383 46937.0 426.662 8.06206 2 0.00169373 210.088 1 temp/skin_05_720_UB.mzML2749 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655151 317 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.77137 40681.3 49.4618 2.20679 5 0.000518799 235.093 1 temp/bld_plt2_04_720_1.mzML317 1 CCMSLIB00005738623 2261 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77134 169874.0 344.343 0.327873 8 9.15527e-05 279.232 1 temp/skin_11_1440_OF.mzML2261 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651299 1860 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.77132 204953.0 284.768 0.861948 4 0.000396729 460.269 1 temp/skin_04_600_OF.mzML1860 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010114338 2726 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7713 53305.9 415.234 2.07092 7 0.000549316 265.252 1 temp/skin_03_1440_UB.mzML2726 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135259 2690 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771297 32541.6 426.433 7.9168 2 0.00166321 210.088 1 temp/bld_plt2_11_60_1.mzML2690 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2968 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771291 33590.3 468.341 6.17365 2 0.001297 210.087 1 temp/derm_000092373.mzML2968 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1787 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771289 32592.9 277.298 3.75009 5 0.000686646 183.102 1 temp/skin_02_720_OF.mzML1787 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645344 1550 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771288 71709.3 236.382 84.8426 6 0.0153656 181.122 1 temp/skin_03_60_UB.mzML1550 1 CCMSLIB00010130194 478 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771287 36066.2 73.1136 1.48796 3 0.000305176 205.097 1 temp/bld_plt2_trep_09_120_T3.mzML478 1 DL-Tryptophan ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 205.097 204.09 1.0 NC(Cc1c[nH]c2ccccc12)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)""" QIVBCDIJIAJPQS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00010130194 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771283 178354.0 16.2575 1.83889 2 0.000671387 365.106 1 temp/skin_07_480_UB.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010129864 2058 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771282 58027.3 320.574 0.148028 4 6.10352e-05 412.321 1 temp/skin_02_30_OF.mzML2058 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771281 423074.0 23.1081 3.00774 2 0.000854492 284.099 1 temp/skin_09_240_UB.mzML155 1 CCMSLIB00003136870 2235 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771257 113905.0 342.845 1.29283 9 0.000366211 283.263 1 temp/skin_09_360_OF.mzML2235 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000578056 1143 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771256 148243.0 169.562 79.2312 4 0.0129242 163.133 1 temp/diphen_calcurve_25ngmL_2_1.mzML1143 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00003137444 2401 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771234 28722.3 369.678 1.48725 6 0.000305176 205.195 1 temp/skin_04_720_FH.mzML2401 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 1.0 515695 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 3.0 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 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771214 356766.0 22.9654 3.86709 2 0.00109863 284.099 1 temp/skin_05_360_OF.mzML155 1 CCMSLIB00006681219 200 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7712 170245.0 30.0226 0.784204 5 0.000137329 175.119 1 temp/skin_08_360_FH.mzML200 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00005884957 1040 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771198 85873.4 162.888 86.0091 5 0.0157471 183.102 1 temp/derm_000092419.mzML1040 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013647776 1890 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771194 37265.1 294.602 3.08467 6 0.000793457 257.226 1 temp/bld_plt2_04_90_1.mzML1890 1 CCMSLIB00003139536 1479 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771191 71441.6 232.603 1.37432 8 0.000640869 466.317 1 temp/bld_plt1_09_600_1.mzML1479 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00013642144 157 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771151 384108.0 23.2577 7.19711 2 0.00204468 284.099 1 temp/skin_02_360_OF.mzML157 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00010150325 2403 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771136 70821.4 375.017 0.374098 5 0.00012207 326.305 1 temp/skin_01_720_OF.mzML2403 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00003135259 2706 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771132 35215.7 433.083 7.62627 2 0.00160217 210.088 1 temp/bld_plt1_07_600_1.mzML2706 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651299 1802 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771114 235116.0 285.022 0.663037 4 0.000305176 460.27 1 temp/bld_plt1_10_1440_1.mzML1802 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000209586 958 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771097 212241.0 150.345 0.620517 6 0.000106812 172.133 1 temp/skin_08_0_FH.mzML958 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00010152336 2494 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771078 85253.1 391.37 0.169372 4 6.10352e-05 360.363 1 temp/derm_000092382.mzML2494 1 Cetalkonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 360.362 360.362 1.0 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 3.0 Positive MCE-DRUG 360.362 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QDYLMAYUEZBUFO-UHFFFAOYSA-N QDYLMAYUEZBUFO Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152336 CCMSLIB00005738623 2081 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771076 51510.2 322.604 1.42078 5 0.000396729 279.232 1 temp/skin_01_1440_OF.mzML2081 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651299 1818 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.771041 222767.0 283.795 0.72934 4 0.000335693 460.269 1 temp/skin_01_1440_UB.mzML1818 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000424785 290 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771035 49731.3 44.7121 6.32022 2 0.00114441 181.072 1 temp/bld_plt2_trep_10_120_T3.mzML290 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.77103 292718.0 22.8564 3.43741 2 0.000976562 284.099 1 temp/skin_09_0_UB.mzML153 1 CCMSLIB00003135259 2712 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771024 33321.0 425.15 7.33575 2 0.00154114 210.088 1 temp/skin_01_30_UB.mzML2712 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006116803 195 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771004 23857.3 29.58 0.168538 3 3.05176e-05 181.072 1 temp/bld_plt2_02_720_1.mzML195 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116803 CCMSLIB00010111615 177 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.771 51037.9 26.6255 0.518153 5 0.000106812 206.139 1 temp/skin_07_1440_FH.mzML177 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00013647243 2181 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770999 56223.4 337.149 0.72359 7 0.000213623 295.227 1 temp/skin_10_240_FH.mzML2181 1 CCMSLIB00005435513 1447 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770979 181419.0 225.017 0.719884 13 0.000335693 466.316 1 temp/derm_000092407.mzML1447 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00003135932 686 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770964 230284.0 107.604 3.50009 5 0.000640869 183.102 1 temp/skin_07_360_FH.mzML686 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00004680092 1233 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770952 85000.8 191.973 3.17744 3 0.00137329 432.202 1 temp/bld_plt1_07_600_1.mzML1233 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013642738 2188 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770941 154073.0 346.024 3.58134 4 0.00119019 332.331 1 temp/derm_000092386.mzML2188 1 CCMSLIB00013645927 1887 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770903 154731.0 286.773 0.620219 7 0.000183105 295.227 1 temp/skin_11_240_OF.mzML1887 1 CCMSLIB00000209586 961 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770894 118982.0 150.765 0.443227 6 7.62939e-05 172.133 1 temp/skin_02_60_OF.mzML961 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00003136870 2668 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770894 45446.8 415.311 1.29283 8 0.000366211 283.263 1 temp/skin_10_1440_FH.mzML2668 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006675448 386 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770881 43746.0 59.8224 0.447486 3 0.000183105 409.187 1 temp/bld_plt2_03_30_1.mzML386 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00013655151 411 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770873 28473.2 64.1355 2.3366 5 0.000549316 235.093 1 temp/bld_plt1_10_120_1.mzML411 1 CCMSLIB00003138334 1641 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770864 64953.0 253.614 1.07375 4 0.000457764 426.321 1 temp/bld_plt2_trep_10_120_T2.mzML1641 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from PDorrestein Data deposited by amelnik M+NH4 426.321 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138334 CCMSLIB00006366743 484 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770851 39754.1 74.9565 13.8387 4 0.00402832 291.086 1 temp/skin_03_60_FH.mzML484 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00010140010 1428 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770842 30872.3 221.872 0.779384 4 0.000213623 274.092 1 temp/bld_plt2_11_360_1.mzML1428 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00000221217 342 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770834 34135.5 52.2252 2.93552 3 0.000854492 291.086 1 temp/skin_11_90_OF.mzML342 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005435514 1477 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770814 336352.0 224.154 0.88495 15 0.000396729 448.306 1 temp/derm_000092452.mzML1477 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00005884957 1786 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770808 94209.2 281.789 28.4197 6 0.00520325 183.081 1 temp/bld_plt2_05_120_1.mzML1786 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013642900 1632 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770804 967518.0 247.611 5.03239 4 0.00149536 297.149 1 temp/skin_09_600_FH.mzML1632 1 CCMSLIB00013643520 1267 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770804 161902.0 199.018 10.7109 5 0.00320435 299.165 1 temp/skin_05_720_FH.mzML1267 1 CCMSLIB00013642900 1609 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.77079 610307.0 247.545 5.2378 4 0.0015564 297.149 1 temp/skin_03_720_FH.mzML1609 1 CCMSLIB00005738623 2557 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770785 31864.3 405.216 0.765038 5 0.000213623 279.232 1 temp/bld_plt2_11_60_1.mzML2557 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000567923 2338 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770785 46332.1 372.281 2.82121 8 0.000793457 281.248 1 temp/bld_plt1_07_120_1.mzML2338 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006681219 198 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770776 320923.0 29.1216 0.435669 5 7.62939e-05 175.119 1 temp/skin_05_480_UB.mzML198 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003135259 2771 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770759 37231.0 426.229 7.04522 2 0.0014801 210.087 1 temp/skin_03_90_UB.mzML2771 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651275 1562 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770745 55707.6 240.199 1.76917 6 0.000320435 181.122 1 temp/skin_09_480_UB.mzML1562 1 CCMSLIB00010125664 2263 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770738 47875.8 346.198 2.18597 9 0.000579834 265.252 1 temp/skin_11_0_UB.mzML2263 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00003135259 2836 ccms_peak/raw_data/skin_blank_25.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77072 44463.2 426.38 6.97259 2 0.00146484 210.087 1 temp/skin_blank_25.mzML2836 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005731255 2152 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770712 34637.5 327.333 1.84464 7 0.000518799 281.248 1 temp/skin_03_720_OF.mzML2152 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013643520 1279 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770705 218675.0 200.245 10.8129 5 0.00323486 299.165 1 temp/skin_04_1440_OF.mzML1279 1 CCMSLIB00003137325 1744 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770658 18500.2 277.268 22.7543 5 0.00466919 205.195 1 temp/bld_plt1_09_60_1.mzML1744 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.2 222.198 1.0 515695 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 3.0 Positive GNPS-NIST14-MATCHES 205.2 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:CCMSLIB00003137325 CCMSLIB00000205804 299 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770651 26119.3 45.8213 0.348535 4 6.10352e-05 175.119 1 temp/skin_07_720_OF.mzML299 1 Massbank:CE000269 Arginine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 175.119 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.119 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000205804 CCMSLIB00013643520 1281 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770644 150036.0 199.723 11.2209 4 0.00335693 299.165 1 temp/skin_01_30_UB.mzML1281 1 CCMSLIB00013643520 1156 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770642 348114.0 180.55 11.935 5 0.00357056 299.164 1 temp/skin_08_60_UB.mzML1156 1 CCMSLIB00003134732 2338 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770619 54482.1 364.912 1.93092 4 0.000579834 300.29 1 temp/skin_08_30_FH.mzML2338 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 1.0 544310 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) 3.0 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 CCMSLIB00013651299 1899 ccms_peak/raw_data/skin_blank_11.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770608 496594.0 281.616 0.530429 4 0.000244141 460.27 1 temp/skin_blank_11.mzML1899 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006679960 2257 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770608 95650.8 344.255 0.646415 10 0.000183105 283.263 1 temp/skin_05_240_OF.mzML2257 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00005884957 342 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770603 105318.0 53.4265 72.7577 5 0.0133209 183.099 1 temp/skin_08_240_UB.mzML342 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00000223091 470 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770583 34015.1 73.9451 2.621 4 0.000762939 291.086 1 temp/skin_10_120_OF.mzML470 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003136870 2245 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770547 154659.0 345.293 0.107736 10 3.05176e-05 283.263 1 temp/skin_05_360_UB.mzML2245 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2799 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770538 34998.0 437.282 6.31891 2 0.00132751 210.087 1 temp/skin_10_30_FH.mzML2799 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005758428 437 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770529 32602.4 69.4223 2.20164 4 0.000640869 291.086 1 temp/skin_01_1440_FH.mzML437 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00013651299 1824 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770499 306738.0 283.511 0.795644 4 0.000366211 460.269 1 temp/skin_02_90_OF.mzML1824 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005731255 2313 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770494 53580.5 355.18 1.19359 6 0.000335693 281.247 1 temp/skin_05_120_OF.mzML2313 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003138962 133 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770477 26548.8 19.5748 2.15896 4 0.000701904 325.113 1 temp/skin_04_360_OF.mzML133 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H-H2O 325.112 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 325.112 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:CCMSLIB00003138962 CCMSLIB00013648836 1466 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770469 159528.0 229.128 0.41348 7 0.00012207 295.227 1 temp/skin_10_360_UB.mzML1466 1 CCMSLIB00013655151 418 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770444 35319.3 65.148 2.40151 6 0.000564575 235.093 1 temp/bld_plt1_01_60_1.mzML418 1 CCMSLIB00003135259 2664 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77044 33395.4 422.465 7.33575 2 0.00154114 210.088 1 temp/bld_plt1_01_360_1.mzML2664 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1577 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770438 498574.0 247.55 5.2378 4 0.0015564 297.149 1 temp/skin_10_0_FH.mzML1577 1 CCMSLIB00005435780 300 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770438 69715.0 46.2905 2.42142 6 0.000762939 315.08 1 temp/bld_plt1_08_600_1.mzML300 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135932 1782 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770434 53117.7 273.699 3.08341 6 0.000564575 183.102 1 temp/skin_04_1440_UB.mzML1782 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654763 1367 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770432 63484.7 213.944 1.23342 2 0.000335693 272.165 1 temp/bld_plt1_08_600_1.mzML1367 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003135932 1347 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770429 103961.0 207.619 3.58342 6 0.000656128 183.102 1 temp/skin_04_720_FH.mzML1347 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010152336 2566 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770428 75344.5 405.091 0.169372 3 6.10352e-05 360.363 1 temp/derm_000092447.mzML2566 1 Cetalkonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 360.362 360.362 1.0 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 3.0 Positive MCE-DRUG 360.362 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QDYLMAYUEZBUFO-UHFFFAOYSA-N QDYLMAYUEZBUFO Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152336 CCMSLIB00003135259 2653 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770391 33410.7 422.324 7.62627 2 0.00160217 210.088 1 temp/bld_plt1_01_60_1.mzML2653 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010140010 1482 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77037 20864.3 221.756 0.890725 4 0.000244141 274.092 1 temp/bld_plt2_blk_02.mzML1482 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00010102043 387 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770363 11919.3 60.2839 0.67196 3 0.000152588 227.079 1 temp/bld_plt2_01_480_1.mzML387 1 tryptophan CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 227.079 204.09 1.0 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 Positive BERKELEY-LAB 227.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00010102043 CCMSLIB00003135259 2800 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770361 33412.5 434.073 6.39154 2 0.00134277 210.087 1 temp/skin_11_360_FH.mzML2800 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2962 ccms_peak/raw_data/skin_blank_12.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77036 30630.5 442.849 7.11785 2 0.00149536 210.087 1 temp/skin_blank_12.mzML2962 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643526 162 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770359 241464.0 23.6115 0.780177 4 0.000167847 215.139 1 temp/skin_07_480_UB.mzML162 1 CCMSLIB00005738623 2351 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770333 38114.8 372.198 0.0 6 0.0 279.232 1 temp/bld_plt1_01_360_1.mzML2351 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651299 1819 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770315 136409.0 284.649 0.265215 4 0.00012207 460.27 1 temp/bld_plt1_trep_07_120_T2.mzML1819 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013642900 1597 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770313 620257.0 247.236 5.75131 4 0.00170898 297.149 1 temp/skin_08_240_FH.mzML1597 1 CCMSLIB00010108593 295 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770291 88253.2 45.3396 2.57244 3 0.000427246 166.086 1 temp/bld_plt2_07_720_1.mzML295 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003138966 1773 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77029 105983.0 273.708 3.21046 6 0.000549316 171.101 1 temp/skin_04_240_FH.mzML1773 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00005767999 1783 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770276 25398.8 277.278 0.319953 2 9.15527e-05 286.144 1 temp/skin_02_360_OF.mzML1783 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767999 CCMSLIB00013645245 150 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770255 321084.0 22.635 2.68548 2 0.000762939 284.099 1 temp/skin_04_30_OF.mzML150 1 CCMSLIB00010108593 262 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770253 143754.0 40.2366 1.83746 3 0.000305176 166.086 1 temp/bld_plt2_02_120_1.mzML262 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00000209584 978 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770251 261541.0 149.039 0.531872 5 9.15527e-05 172.133 1 temp/skin_11_0_UB.mzML978 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00003138870 1487 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770233 96589.4 234.777 0.487985 11 0.000244141 500.304 1 temp/derm_000092430.mzML1487 1 Spectral Match to Tauroursodeoxycholic acid from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 500.304 499.297 1.0 14605222 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 3.0 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:CCMSLIB00003138870 CCMSLIB00003138424 2039 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77023 33246.5 318.173 29.5858 3 0.00900269 304.3 1 temp/skin_08_1440_UB.mzML2039 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013651299 1781 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770185 386569.0 284.537 0.265215 4 0.00012207 460.27 1 temp/bld_plt2_07_240_1.mzML1781 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013642900 1586 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770183 619352.0 246.944 5.13509 4 0.00152588 297.149 1 temp/skin_01_30_UB.mzML1586 1 CCMSLIB00003139005 209 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77013 33242.9 31.3299 1.26404 4 0.000228882 181.072 1 temp/skin_09_60_FH.mzML209 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00010133612 1865 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770128 74675.5 285.251 42.4362 2 0.0195312 460.269 1 temp/skin_03_90_OF.mzML1865 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013642900 1566 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770127 262812.0 246.613 6.26482 5 0.00186157 297.149 1 temp/skin_08_30_UB.mzML1566 1 CCMSLIB00013645245 147 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770122 317871.0 22.0818 3.65225 2 0.0010376 284.099 1 temp/skin_05_1440_OF.mzML147 1 CCMSLIB00003135259 2662 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770118 39015.9 426.017 8.27995 2 0.0017395 210.088 1 temp/bld_plt2_10_30_1.mzML2662 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013649586 2581 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770116 151038.0 397.84 1.21262 9 0.000793457 654.331 1 temp/derm_000092454.mzML2581 1 CCMSLIB00000205903 150 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770113 30053.9 22.5302 2.08911 4 0.00050354 241.032 1 temp/bld_plt1_11_90_1.mzML150 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00013651299 1816 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.770101 230171.0 284.091 0.861948 4 0.000396729 460.269 1 temp/derm_000092384.mzML1816 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003136765 2301 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770098 103708.0 345.278 1.5083 11 0.000427246 283.263 1 temp/bld_plt1_blk_01.mzML2301 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135259 2610 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770094 31325.5 417.082 7.48101 2 0.00157166 210.088 1 temp/bld_plt1_08_600_1.mzML2610 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2759 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77009 30859.4 430.081 7.55364 2 0.00158691 210.088 1 temp/skin_07_240_FH.mzML2759 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005877199 1238 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.77008 50630.3 191.454 2.48097 2 0.0010376 418.223 1 temp/bld_plt2_05_30_1.mzML1238 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00005774649 2200 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770077 96970.3 340.371 0.223421 4 6.10352e-05 273.185 1 temp/skin_10_30_FH.mzML2200 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003135932 1763 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770062 49194.1 273.08 3.91676 6 0.000717163 183.102 1 temp/skin_10_60_FH.mzML1763 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000578056 1093 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770056 26952.5 172.013 80.1666 4 0.0130768 163.133 1 temp/bld_plt1_07_1440_1.mzML1093 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00006581638 2124 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.770007 79764.1 323.02 1.42078 8 0.000396729 279.232 1 temp/skin_11_480_OF.mzML2124 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00005738623 2551 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769999 33302.7 404.517 0.98362 5 0.000274658 279.232 1 temp/bld_plt2_02_720_1.mzML2551 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651150 155 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769958 359703.0 23.2727 2.69515 3 0.000579834 215.139 1 temp/skin_02_360_FH.mzML155 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003139605 195 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76995 21768.6 30.1473 0.252808 5 4.57764e-05 181.072 1 temp/bld_plt2_07_90_1.mzML195 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00005884957 307 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769934 71070.3 47.147 73.1744 5 0.0133972 183.099 1 temp/skin_09_0_UB.mzML307 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2798 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769931 39218.3 432.848 6.82733 2 0.00143433 210.087 1 temp/skin_05_1440_FH.mzML2798 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655151 228 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769925 58416.9 35.146 2.85585 5 0.000671387 235.093 1 temp/bld_plt2_trep_09_120_T1.mzML228 1 CCMSLIB00000221217 460 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769902 33586.9 70.7469 2.621 3 0.000762939 291.086 1 temp/skin_04_720_FH.mzML460 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006709940 1965 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769901 48658.0 309.338 2.41043 2 0.000701904 291.196 1 temp/bld_plt2_03_120_1.mzML1965 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00013651150 151 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769883 301136.0 22.6831 2.19868 3 0.000473022 215.139 1 temp/skin_02_1440_FH.mzML151 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00000221217 493 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769873 25095.2 76.3195 1.67744 3 0.000488281 291.087 1 temp/skin_04_480_FH.mzML493 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013642900 1612 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76987 490900.0 247.242 4.72429 4 0.00140381 297.149 1 temp/skin_11_360_FH.mzML1612 1 CCMSLIB00010145118 612 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76987 45561.5 90.8974 1.24945 2 0.000366211 293.098 1 temp/bld_plt1_blk_04.mzML612 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006675278 147 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769858 98700.7 21.822 2.00237 3 0.000518799 259.093 1 temp/skin_10_30_OF.mzML147 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003135259 3149 ccms_peak/raw_data/derm_condition2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769851 38765.7 469.536 6.31891 2 0.00132751 210.087 1 temp/derm_condition2.mzML3149 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655185 967 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769832 39561.9 147.453 2.67278 5 0.000732422 274.031 1 temp/bld_plt2_09_240_1.mzML967 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003136870 2197 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769831 60829.4 342.493 1.07736 8 0.000305176 283.263 1 temp/skin_10_90_UB.mzML2197 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013647776 1880 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769829 61656.3 295.363 3.20331 7 0.000823975 257.227 1 temp/bld_plt2_04_1440_1.mzML1880 1 CCMSLIB00005884957 1877 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769823 83216.1 281.178 28.9197 7 0.0052948 183.081 1 temp/bld_plt2_blk_04.mzML1877 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643520 1273 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769817 308341.0 199.719 12.547 5 0.00375366 299.164 1 temp/skin_01_600_UB.mzML1273 1 CCMSLIB00013647776 1889 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769801 96953.0 294.941 3.20331 7 0.000823975 257.227 1 temp/bld_plt2_07_720_1.mzML1889 1 CCMSLIB00003135932 1536 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769792 105848.0 233.935 3.25008 6 0.000595093 183.102 1 temp/skin_11_90_OF.mzML1536 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435812 747 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76979 31527.3 113.695 4.69292 2 0.000915527 195.088 1 temp/bld_plt2_02_120_1.mzML747 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00010149160 2128 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769783 58237.6 332.392 3.25267 5 0.00195312 600.47 1 temp/skin_02_480_FH.mzML2128 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010145118 1389 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769782 45726.7 212.445 0.0 2 292.091 293.098 2 temp/bld_plt2_09_720_1.mzML1389 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003137264 925 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769779 108114.0 144.302 1.95748 8 295.208 296.215 2 temp/skin_07_600_OF.mzML925 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 1.0 83905015 3.0 Positive GNPS-NIST14-MATCHES 296.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137264 CCMSLIB00013643520 1284 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769769 189363.0 199.625 12.649 4 0.00378418 299.164 1 temp/skin_08_360_UB.mzML1284 1 CCMSLIB00006684613 133 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76976 53796.4 19.515 0.677886 4 0.000244141 360.15 1 temp/skin_05_30_FH.mzML133 1 LACTULOSE ESI qTof isolated MoNA MoNA:MoNA036769 M+NH4 360.15 0.0 1.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO)O[C@](CO)([C@H]2O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1""" 3.0 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684613 CCMSLIB00010133244 109 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769734 450792.0 16.131 0.648982 6 0.000152588 235.119 1 temp/skin_02_360_UB.mzML109 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013651299 1895 ccms_peak/raw_data/skin_blank_13.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769705 615734.0 281.498 0.795644 4 0.000366211 460.269 1 temp/skin_blank_13.mzML1895 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135259 2688 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769701 31598.6 425.057 7.55364 2 0.00158691 210.088 1 temp/bld_plt2_08_60_1.mzML2688 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003060632 1011 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769663 40137.3 152.933 0.788184 2 0.000213623 271.032 1 temp/derm_000092416.mzML1011 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00010145118 1518 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769659 50630.7 227.549 1.04121 2 0.000305176 293.098 1 temp/bld_plt1_blk_04.mzML1518 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013645245 158 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769654 264429.0 23.324 3.54483 2 0.00100708 284.099 1 temp/skin_10_240_FH.mzML158 1 CCMSLIB00013645245 151 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769642 504100.0 22.6357 2.36322 2 0.000671387 284.099 1 temp/skin_03_60_FH.mzML151 1 CCMSLIB00003135259 2781 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769638 34400.7 434.383 6.17365 2 0.001297 210.087 1 temp/skin_05_60_OF.mzML2781 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005774141 1145 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769622 1500320.0 179.263 2.89115 2 0.000442505 153.055 1 temp/skin_07_30_UB.mzML1145 1 Massbank:AU237106 Methylparaben|methyl 4-hydroxybenzoate ESI qTof Isolated Massbank Massbank M+H 153.055 0.0 1.0 99-76-3 COC(=O)C1=CC=C(O)C=C1 1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 3.0 Positive MASSBANK 153.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H8O3 LXCFILQKKLGQFO-UHFFFAOYSA-N LXCFILQKKLGQFO Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774141 CCMSLIB00013642900 1597 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769619 483548.0 246.84 5.03239 4 0.00149536 297.149 1 temp/skin_09_30_OF.mzML1597 1 CCMSLIB00013643520 1155 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769612 355384.0 181.323 12.445 5 0.00372314 299.164 1 temp/skin_07_120_OF.mzML1155 1 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769606 272401.0 22.9423 4.08193 3 0.00115967 284.099 1 temp/skin_07_600_FH.mzML156 1 CCMSLIB00005464123 674 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769598 212603.0 109.022 80.9717 5 0.0136871 169.05 1 temp/skin_08_30_UB.mzML674 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769595 610958.0 22.5312 6.33776 2 0.00180054 284.099 1 temp/skin_03_600_OF.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769593 442010.0 22.5482 3.43741 2 0.000976562 284.099 1 temp/skin_07_480_UB.mzML155 1 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769587 472593.0 22.6117 3.32999 2 0.000946045 284.099 1 temp/skin_07_480_OF.mzML155 1 CCMSLIB00013642900 1601 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76957 870067.0 247.669 4.21078 4 0.00125122 297.148 1 temp/skin_10_1440_UB.mzML1601 1 CCMSLIB00006366743 332 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769556 16243.2 51.2939 13.6291 2 0.00396729 291.086 1 temp/skin_05_30_FH.mzML332 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005731255 2051 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769544 32318.0 326.283 2.92972 6 0.000823975 281.248 1 temp/bld_plt1_05_1440_1.mzML2051 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013645344 1534 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769536 74794.5 237.853 84.2528 5 0.0152588 181.122 1 temp/skin_10_30_UB.mzML1534 1 CCMSLIB00013643520 1154 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769536 302056.0 181.491 12.241 5 0.00366211 299.164 1 temp/skin_10_90_UB.mzML1154 1 CCMSLIB00013642144 158 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769531 295889.0 23.0151 6.87485 2 0.00195312 284.099 1 temp/skin_07_240_UB.mzML158 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013645344 1534 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769505 54636.6 237.212 84.0001 5 0.015213 181.122 1 temp/skin_07_480_OF.mzML1534 1 CCMSLIB00005763496 1666 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769499 52068.4 250.606 8.9664 2 0.00250244 279.094 1 temp/bld_plt1_trep_07_120_T1.mzML1666 1 Massbank:LU130902 Sulfamethazine|4-amino-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide ESI Hybrid FT Isolated Massbank Massbank M+H 279.091 0.0 1.0 57-68-1 CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1 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) 3.0 Positive MASSBANK 279.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H14N4O2S ASWVTGNCAZCNNR-UHFFFAOYSA-N ASWVTGNCAZCNNR Benzenoids Benzene and substituted derivatives Benzenesulfonamides Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005763496 CCMSLIB00013642144 153 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769485 487544.0 22.7524 6.5526 2 0.00186157 284.099 1 temp/skin_04_240_OF.mzML153 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135932 1874 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769466 77919.7 284.781 3.25008 6 0.000595093 183.102 1 temp/skin_11_480_OF.mzML1874 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000223091 472 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769459 31946.0 74.3802 1.5726 4 0.000457764 291.087 1 temp/skin_08_30_OF.mzML472 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76944 453918.0 22.7579 2.7929 2 0.000793457 284.099 1 temp/skin_01_120_OF.mzML152 1 CCMSLIB00013642900 1639 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769432 1048660.0 247.387 5.75131 5 0.00170898 297.149 1 temp/skin_11_480_UB.mzML1639 1 CCMSLIB00013642900 1593 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769423 799702.0 247.345 4.92969 4 0.00146484 297.149 1 temp/skin_05_240_FH.mzML1593 1 CCMSLIB00013643520 1290 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76942 187055.0 200.037 12.547 5 0.00375366 299.164 1 temp/skin_10_1440_UB.mzML1290 1 CCMSLIB00003135259 2754 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769412 34067.7 429.701 6.89996 2 0.00144958 210.087 1 temp/skin_08_1440_FH.mzML2754 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010118559 1256 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7694 132801.0 194.723 3.12128 6 0.000534058 171.101 1 temp/skin_07_240_OF.mzML1256 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00003137228 918 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769384 141389.0 143.957 2.36456 5 0.000640869 271.032 1 temp/skin_08_240_UB.mzML918 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 1.0 144821 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) 3.0 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 CCMSLIB00006679960 2416 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769372 30211.8 375.838 0.754151 9 0.000213623 283.263 1 temp/skin_01_120_FH.mzML2416 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013643520 1151 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76936 367005.0 180.747 12.241 5 0.00366211 299.164 1 temp/skin_07_1440_FH.mzML1151 1 CCMSLIB00003135259 2739 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769359 36191.1 430.084 7.04522 2 0.0014801 210.087 1 temp/skin_01_360_UB.mzML2739 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006675448 385 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769357 53750.5 59.9129 0.074581 3 3.05176e-05 409.187 1 temp/bld_plt1_01_60_1.mzML385 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00003135932 1347 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769354 86747.9 208.821 2.08338 6 0.00038147 183.101 1 temp/skin_09_240_OF.mzML1347 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003139542 1183 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769351 46091.4 181.869 0.0806865 5 1.52588e-05 189.112 1 temp/skin_01_120_OF.mzML1183 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139542 CCMSLIB00013651299 1812 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769347 535885.0 284.269 0.331518 4 0.000152588 460.27 1 temp/bld_plt2_11_360_1.mzML1812 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769341 406836.0 22.6028 3.86709 2 0.00109863 284.099 1 temp/skin_09_720_UB.mzML154 1 CCMSLIB00013645927 1892 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769338 151278.0 287.085 0.41348 8 0.00012207 295.227 1 temp/skin_11_600_OF.mzML1892 1 CCMSLIB00005774649 2221 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769338 95184.3 339.458 0.558551 5 0.000152588 273.185 1 temp/skin_03_360_UB.mzML2221 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00010125664 2693 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76933 17808.1 415.149 2.18597 6 0.000579834 265.252 1 temp/skin_11_30_UB.mzML2693 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00003139605 209 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76931 15849.6 32.0238 0.421346 5 7.62939e-05 181.072 1 temp/bld_plt2_01_240_1.mzML209 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00013651299 1847 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769309 194061.0 283.274 0.464126 4 0.000213623 460.27 1 temp/skin_09_360_OF.mzML1847 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005738623 1811 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769303 92711.3 276.795 0.0 7 0.0 279.232 1 temp/skin_11_600_UB.mzML1811 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010114338 2693 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7693 37772.2 415.426 1.95586 7 0.000518799 265.252 1 temp/skin_03_1440_OF.mzML2693 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006680127 1373 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769297 95537.9 213.363 0.228885 10 0.00012207 533.326 1 temp/derm_000092385.mzML1373 1 TAUROCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038726 M+NH4 533.326 0.0 1.0 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""" 3.0 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 CCMSLIB00003139933 1632 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769289 62653.2 254.553 1.50325 5 0.000640869 426.322 1 temp/bld_plt2_trep_09_120_T1.mzML1632 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+NH4 426.321 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 426.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139933 CCMSLIB00005738623 1687 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769287 43278.3 263.708 0.0 5 0.0 279.232 1 temp/skin_09_1440_UB.mzML1687 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1194 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769282 612724.0 181.024 13.057 4 0.00390625 299.164 1 temp/skin_03_480_OF.mzML1194 1 CCMSLIB00013642738 2246 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769253 134809.0 345.122 3.12219 4 0.0010376 332.331 1 temp/skin_01_480_OF.mzML2246 1 CCMSLIB00013651007 1895 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76925 28132.7 294.494 0.72359 6 0.000213623 295.227 1 temp/skin_03_0_OF.mzML1895 1 CCMSLIB00013643520 1192 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769244 461888.0 180.203 12.649 5 0.00378418 299.164 1 temp/skin_11_0_FH.mzML1192 1 CCMSLIB00005884957 349 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769232 88753.2 53.671 73.6745 5 0.0134888 183.099 1 temp/skin_07_90_FH.mzML349 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135932 686 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769219 150780.0 110.137 3.58342 5 0.000656128 183.102 1 temp/skin_10_0_FH.mzML686 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013647776 1862 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769217 48771.1 295.513 3.4406 7 0.00088501 257.227 1 temp/bld_plt1_02_60_1.mzML1862 1 CCMSLIB00013643520 1272 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769216 170907.0 199.58 11.8329 4 0.00354004 299.164 1 temp/skin_10_90_UB.mzML1272 1 CCMSLIB00003135932 1351 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769202 92745.9 208.2 3.58342 6 0.000656128 183.102 1 temp/skin_03_30_UB.mzML1351 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1507 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769182 78752.0 233.611 4.0001 6 0.000732422 183.102 1 temp/skin_10_30_UB.mzML1507 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884957 344 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769168 108691.0 53.7909 72.9244 5 0.0133514 183.099 1 temp/skin_02_90_FH.mzML344 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013655185 974 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769161 32348.5 145.826 1.22502 6 0.000335693 274.03 1 temp/derm_000092426.mzML974 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013645245 157 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769141 284579.0 22.7475 3.86709 2 0.00109863 284.099 1 temp/skin_02_240_OF.mzML157 1 CCMSLIB00013642900 1629 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769132 548452.0 248.039 4.82699 5 0.00143433 297.149 1 temp/skin_11_60_OF.mzML1629 1 CCMSLIB00010145118 1638 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769122 38703.9 257.962 0.208242 2 6.10352e-05 293.098 1 temp/bld_plt1_08_240_1.mzML1638 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005738623 2199 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769117 118540.0 343.392 0.765038 8 0.000213623 279.232 1 temp/skin_02_90_FH.mzML2199 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010125664 2673 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769111 29782.0 414.76 2.41607 8 0.000640869 265.252 1 temp/skin_08_360_UB.mzML2673 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00000567955 2839 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769109 83290.2 453.934 2.92972 6 0.000823975 281.248 1 temp/bld_plt2_08_360_1.mzML2839 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2758 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769097 33082.4 432.91 6.24628 2 0.00131226 210.087 1 temp/skin_07_240_OF.mzML2758 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651299 1803 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76909 361873.0 284.045 0.0663037 4 3.05176e-05 460.27 1 temp/bld_plt1_05_600_1.mzML1803 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010145118 441 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769088 34161.0 66.9332 1.56181 3 0.000457764 293.098 1 temp/bld_plt1_blk_05.mzML441 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003139945 1610 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769086 54540.5 253.929 1.71689 9 0.000640869 373.274 1 temp/bld_plt1_05_1440_1.mzML1610 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00003136870 2228 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769067 67926.6 343.55 0.969623 8 0.000274658 283.263 1 temp/skin_07_240_FH.mzML2228 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00004694538 448 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769058 36551.9 68.8755 64.131 4 0.0131531 205.084 1 temp/skin_04_480_FH.mzML448 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00005435563 1406 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.769038 74349.1 216.779 2.09686 9 0.00100708 480.278 1 temp/derm_000092388.mzML1406 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 480.279 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 480.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435563 CCMSLIB00013642144 156 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.769031 338563.0 23.1807 6.5526 2 0.00186157 284.099 1 temp/skin_10_720_OF.mzML156 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013651299 1823 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768982 195310.0 284.27 0.132607 4 6.10352e-05 460.27 1 temp/bld_plt2_01_30_1.mzML1823 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000209584 1729 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768978 95209.3 262.203 2.03884 5 0.000350952 172.133 1 temp/skin_03_480_OF.mzML1729 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00013643520 1282 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768971 260181.0 199.065 11.6289 4 0.003479 299.164 1 temp/skin_10_240_OF.mzML1282 1 CCMSLIB00003136956 1835 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768968 79731.0 289.915 3.54571 2 0.0020752 585.271 1 temp/bld_plt1_04_600_1.mzML1835 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00006681102 133 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768963 19493.2 20.344 1.56981 2 0.000320435 204.123 1 temp/bld_plt2_blk_01.mzML133 1 ACETYL-CARNITINE ESI qTof isolated MoNA MoNA:MoNA032799 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006681102 CCMSLIB00013655185 954 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768958 38585.5 146.688 2.89551 6 0.000793457 274.031 1 temp/bld_plt1_10_600_1.mzML954 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135796 1040 ccms_peak/raw_data/skin_blank_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768955 40192.3 153.498 1.23857 3 0.000335693 271.032 1 temp/skin_blank_05.mzML1040 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000205903 154 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768948 30303.2 22.4418 2.72217 4 0.000656128 241.032 1 temp/bld_plt1_trep_09_120_T1.mzML154 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00013651299 1802 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768932 230988.0 284.665 0.198911 4 9.15527e-05 460.27 1 temp/bld_plt1_04_600_1.mzML1802 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000567955 2377 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768921 43139.8 365.973 1.08508 7 0.000305176 281.247 1 temp/skin_02_720_FH.mzML2377 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006684613 138 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768913 30158.8 20.0393 1.35577 4 0.000488281 360.15 1 temp/skin_08_120_OF.mzML138 1 LACTULOSE ESI qTof isolated MoNA MoNA:MoNA036769 M+NH4 360.15 0.0 1.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO)O[C@](CO)([C@H]2O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1""" 3.0 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684613 CCMSLIB00003136870 2232 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7689 67259.1 344.726 0.107736 9 3.05176e-05 283.263 1 temp/skin_09_90_FH.mzML2232 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005884957 259 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768894 87809.8 40.3185 77.0082 5 0.0140991 183.1 1 temp/skin_07_480_FH.mzML259 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651299 1826 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768879 227000.0 282.865 0.530429 4 0.000244141 460.27 1 temp/skin_08_240_FH.mzML1826 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000209586 970 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768854 123192.0 149.589 1.59562 6 0.000274658 172.133 1 temp/skin_05_90_OF.mzML970 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00003135932 1138 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768851 242348.0 175.921 3.50009 5 0.000640869 183.102 1 temp/skin_03_30_UB.mzML1138 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768848 401282.0 22.6931 2.68548 2 0.000762939 284.099 1 temp/skin_08_90_FH.mzML153 1 CCMSLIB00013651275 1552 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768838 60965.7 238.52 1.93766 5 0.000350952 181.122 1 temp/skin_05_360_UB.mzML1552 1 CCMSLIB00013651299 1812 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768826 359132.0 283.259 0.72934 4 0.000335693 460.269 1 temp/derm_000092385.mzML1812 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006679126 1177 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768802 134335.0 183.09 0.369706 3 6.10352e-05 165.091 1 temp/skin_08_360_UB.mzML1177 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00013647776 1883 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768798 216995.0 295.39 3.4406 7 0.00088501 257.227 1 temp/bld_plt2_08_1440_1.mzML1883 1 CCMSLIB00013643520 1285 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768788 202161.0 198.856 12.343 5 0.00369263 299.164 1 temp/skin_05_30_FH.mzML1285 1 CCMSLIB00005738623 2227 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768775 131791.0 342.456 0.218582 7 6.10352e-05 279.232 1 temp/skin_10_360_FH.mzML2227 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010149160 2152 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768771 59341.7 329.134 1.11811 5 0.000671387 600.469 1 temp/skin_09_360_FH.mzML2152 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013642144 150 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768762 386735.0 22.6251 6.5526 2 0.00186157 284.099 1 temp/skin_08_0_OF.mzML150 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135932 1334 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768754 70089.4 208.307 3.16674 6 0.000579834 183.102 1 temp/skin_08_0_FH.mzML1334 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1792 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768753 227450.0 283.426 0.0 4 0.0 460.27 1 temp/bld_plt2_05_30_1.mzML1792 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768739 236913.0 22.6703 3.75967 3 0.00106812 284.099 1 temp/skin_09_360_UB.mzML155 1 CCMSLIB00013651272 1887 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768727 103440.0 291.984 0.476279 3 0.00012207 256.3 1 temp/skin_10_60_FH.mzML1887 1 CCMSLIB00003135259 2807 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768724 35171.3 432.056 6.24628 2 0.00131226 210.087 1 temp/skin_03_360_UB.mzML2807 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005731255 2330 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768714 52285.6 355.204 1.95315 6 0.000549316 281.248 1 temp/skin_11_600_OF.mzML2330 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005731255 2527 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768701 30454.0 395.774 1.51911 7 0.000427246 281.247 1 temp/skin_02_480_FH.mzML2527 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005738623 2240 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768701 229007.0 342.75 0.0 9 0.0 279.232 1 temp/skin_04_600_FH.mzML2240 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2091 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768693 46691.3 322.7 0.546456 5 0.000152588 279.232 1 temp/skin_01_360_OF.mzML2091 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 1021 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76869 36424.5 152.116 1.14533 2 0.000335693 293.098 1 temp/bld_plt2_blk_02.mzML1021 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1846 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768661 54798.9 285.411 3.50009 6 0.000640869 183.102 1 temp/skin_05_30_UB.mzML1846 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645245 147 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76866 399738.0 21.621 3.54483 2 0.00100708 284.099 1 temp/skin_08_60_FH.mzML147 1 CCMSLIB00003136528 2473 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768635 35323.6 388.279 2.83383 7 0.000762939 269.227 1 temp/bld_plt2_11_240_1.mzML2473 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00006679654 125 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768628 158962.0 18.3173 2.6355 4 0.000427246 162.112 1 temp/skin_01_60_FH.mzML125 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00013645245 157 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768617 233506.0 23.1801 4.51161 3 0.00128174 284.099 1 temp/skin_08_720_UB.mzML157 1 CCMSLIB00003135259 2768 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768599 35188.7 431.342 6.60944 2 0.00138855 210.087 1 temp/skin_01_60_OF.mzML2768 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1584 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768594 679566.0 248.283 4.31348 4 0.00128174 297.148 1 temp/skin_08_0_OF.mzML1584 1 CCMSLIB00006366412 392 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768587 28114.7 61.6399 11.8468 3 0.00344849 291.087 1 temp/skin_04_1440_OF.mzML392 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005884957 348 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768585 92669.1 53.8209 73.2578 5 0.0134125 183.099 1 temp/skin_10_30_OF.mzML348 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00000578056 1074 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76858 36089.4 165.368 80.3537 4 0.0131073 163.133 1 temp/bld_plt2_05_30_1.mzML1074 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00013651299 1826 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768559 321589.0 283.134 0.72934 4 0.000335693 460.269 1 temp/derm_000092442.mzML1826 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135932 1886 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768559 41717.9 289.334 4.08343 5 0.000747681 183.102 1 temp/skin_11_90_UB.mzML1886 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 888 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768524 126468.0 137.001 2.8334 5 0.000518799 183.102 1 temp/skin_11_360_FH.mzML888 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642870 1541 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76849 32144.1 237.603 2.61161 6 0.000473022 181.122 1 temp/skin_01_360_OF.mzML1541 1 CCMSLIB00013651299 1810 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768483 225826.0 284.787 0.331518 4 0.000152588 460.27 1 temp/bld_plt1_07_120_1.mzML1810 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003136956 2727 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768479 65835.6 432.984 4.06714 2 0.00238037 585.271 1 temp/bld_plt1_07_240_1.mzML2727 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013642900 1593 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768475 524223.0 247.865 4.51888 4 0.00134277 297.149 1 temp/skin_07_90_OF.mzML1593 1 CCMSLIB00005884957 362 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768472 86862.3 55.961 72.4244 5 0.0132599 183.099 1 temp/skin_07_0_UB.mzML362 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2739 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768468 40379.1 428.608 7.40838 2 0.0015564 210.088 1 temp/skin_09_720_FH.mzML2739 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1672 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768457 58295.7 255.965 3.91676 6 0.000717163 183.102 1 temp/skin_10_360_FH.mzML1672 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1162 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768443 141754.0 181.858 3.25633 5 0.000915527 281.154 1 temp/skin_07_1440_OF.mzML1162 1 CCMSLIB00003135932 915 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768426 82665.2 143.316 2.16672 6 0.000396729 183.101 1 temp/skin_02_0_OF.mzML915 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136765 2181 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768421 49075.2 342.062 1.72377 8 0.000488281 283.263 1 temp/bld_plt2_01_30_1.mzML2181 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013642144 152 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768419 321256.0 22.8346 6.98227 2 0.00198364 284.099 1 temp/skin_07_480_FH.mzML152 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003136765 2173 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768414 115626.0 343.883 1.61604 10 0.000457764 283.263 1 temp/bld_plt1_09_120_1.mzML2173 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005738623 2193 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768414 166883.0 343.312 0.765038 8 0.000213623 279.232 1 temp/skin_08_1440_OF.mzML2193 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000205903 147 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768409 38686.0 21.8235 1.64596 4 0.000396729 241.031 1 temp/bld_plt1_02_60_1.mzML147 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00006679960 2529 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768409 179243.0 390.189 1.07736 10 0.000305176 283.263 1 temp/skin_05_720_OF.mzML2529 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00005774649 2209 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768407 92923.9 340.185 0.670262 4 0.000183105 273.185 1 temp/skin_07_360_OF.mzML2209 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00013643520 1174 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768406 408196.0 180.576 12.343 5 0.00369263 299.164 1 temp/skin_05_90_OF.mzML1174 1 CCMSLIB00013642900 1593 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768405 1285900.0 247.766 5.2378 4 0.0015564 297.149 1 temp/skin_07_600_FH.mzML1593 1 CCMSLIB00000209586 946 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768391 188239.0 150.717 0.265936 6 4.57764e-05 172.133 1 temp/skin_08_90_FH.mzML946 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00005733471 2430 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768386 27048.5 373.514 2.27867 5 0.000640869 281.248 1 temp/skin_05_120_OF.mzML2430 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00000567955 1895 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768369 106845.0 291.001 3.14673 6 0.00088501 281.248 1 temp/skin_09_360_OF.mzML1895 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2991 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76835 40793.1 467.625 6.39154 2 0.00134277 210.087 1 temp/derm_000092424.mzML2991 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1603 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768339 867763.0 246.871 4.92969 4 0.00146484 297.149 1 temp/skin_07_360_OF.mzML1603 1 CCMSLIB00013642900 1614 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768338 877490.0 247.481 5.2378 4 0.0015564 297.149 1 temp/skin_03_1440_OF.mzML1614 1 CCMSLIB00006367396 459 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768332 37948.7 70.2897 12.5807 4 0.00366211 291.086 1 temp/skin_11_60_OF.mzML459 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013642900 1603 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76833 841913.0 247.537 4.92969 4 0.00146484 297.149 1 temp/skin_09_240_UB.mzML1603 1 CCMSLIB00013642900 1627 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768327 1523740.0 248.155 5.3405 5 0.00158691 297.149 1 temp/skin_03_360_UB.mzML1627 1 CCMSLIB00013642900 1584 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768311 629575.0 247.095 4.31348 4 0.00128174 297.148 1 temp/skin_08_1440_OF.mzML1584 1 CCMSLIB00010147050 2272 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768304 38999.5 346.285 0.429324 2 0.00012207 284.331 1 temp/skin_11_30_OF.mzML2272 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00010149160 2175 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768285 69192.4 330.846 1.42304 6 0.000854492 600.467 1 temp/skin_03_1440_FH.mzML2175 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135932 2004 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768277 35709.8 307.557 4.50011 6 0.000823975 183.102 1 temp/skin_11_60_FH.mzML2004 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136956 2716 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768271 68298.3 432.493 2.50286 2 0.00146484 585.27 1 temp/bld_plt1_05_480_1.mzML2716 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005731255 2152 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768263 33122.4 327.634 1.73613 7 0.000488281 281.247 1 temp/skin_11_90_OF.mzML2152 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013647776 1858 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768263 102008.0 295.158 3.79652 7 0.000976562 257.227 1 temp/bld_plt1_trep_07_120_T3.mzML1858 1 CCMSLIB00013651299 1844 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768246 335108.0 284.468 0.464126 4 0.000213623 460.27 1 temp/skin_09_60_FH.mzML1844 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000209586 938 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768244 151272.0 149.751 1.68426 6 0.000289917 172.133 1 temp/skin_08_30_UB.mzML938 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00003136870 2656 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76824 50083.6 415.205 1.18509 8 0.000335693 283.263 1 temp/skin_07_1440_FH.mzML2656 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013645344 1519 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768223 94733.7 236.553 84.4213 5 0.0152893 181.122 1 temp/skin_08_480_OF.mzML1519 1 CCMSLIB00005777971 437 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768217 16929.6 68.1915 64.7262 4 0.0132751 205.084 1 temp/skin_07_90_OF.mzML437 1 Massbank:FIO00629 Tryptophan ESI qTof Isolated Massbank Massbank M+H 205.097 0.0 1.0 73-22-3 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive MASSBANK 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00005777971 CCMSLIB00005738623 2233 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768207 181627.0 342.296 0.218582 9 6.10352e-05 279.232 1 temp/skin_09_600_FH.mzML2233 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1637 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768206 534487.0 248.291 2.77295 4 0.000823975 297.148 1 temp/skin_03_1440_FH.mzML1637 1 CCMSLIB00013642144 150 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768206 402738.0 22.3519 6.5526 2 0.00186157 284.099 1 temp/skin_01_240_OF.mzML150 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003139097 2401 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768205 41892.7 376.846 0.695245 5 0.000213623 307.263 1 temp/skin_07_60_OF.mzML2401 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 1.0 1783842 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- 3.0 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 CCMSLIB00013642144 152 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768198 361562.0 22.663 6.5526 2 0.00186157 284.099 1 temp/skin_04_0_FH.mzML152 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768191 369698.0 23.02 3.00774 2 0.000854492 284.099 1 temp/skin_04_120_OF.mzML156 1 CCMSLIB00003135932 1692 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768189 66484.0 260.815 3.41675 6 0.00062561 183.102 1 temp/skin_02_720_FH.mzML1692 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2652 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768157 40459.5 418.475 6.31891 2 0.00132751 210.087 1 temp/derm_000092407.mzML2652 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010125664 2041 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768153 19576.5 321.568 0.230102 6 6.10352e-05 265.253 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML2041 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00000567955 2273 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76814 60001.2 354.518 1.62762 6 0.000457764 281.247 1 temp/skin_01_720_OF.mzML2273 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010144920 1843 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768139 19576.3 284.307 0.191753 3 6.10352e-05 318.3 1 temp/skin_05_90_FH.mzML1843 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00013651299 1832 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768136 321528.0 284.753 0.596733 4 0.000274658 460.27 1 temp/skin_09_360_UB.mzML1832 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013651299 1824 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768131 352201.0 284.078 0.331518 4 0.000152588 460.27 1 temp/bld_plt2_04_90_1.mzML1824 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010114338 2273 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768131 68274.5 345.671 1.38061 7 0.000366211 265.253 1 temp/skin_11_1440_UB.mzML2273 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005762905 189 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768122 22652.9 28.3268 0.138642 4 3.05176e-05 220.118 1 temp/bld_plt1_trep_09_120_T1.mzML189 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1.0 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 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)/t7-/m0/s1 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00010135391 442 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768102 28186.6 67.9781 0.074022 4 1.52588e-05 206.139 1 temp/skin_04_0_FH.mzML442 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00013643520 1153 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7681 537349.0 180.415 12.343 4 0.00369263 299.164 1 temp/skin_08_480_OF.mzML1153 1 CCMSLIB00013642900 1590 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768099 803830.0 247.737 5.2378 4 0.0015564 297.149 1 temp/skin_08_120_UB.mzML1590 1 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768082 431757.0 22.8264 3.22258 2 0.000915527 284.099 1 temp/skin_05_60_FH.mzML153 1 CCMSLIB00010133612 1830 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768062 79517.6 284.486 42.9667 2 0.0197754 460.269 1 temp/skin_01_720_UB.mzML1830 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013642900 1620 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768058 685448.0 247.682 4.31348 4 0.00128174 297.148 1 temp/skin_09_0_FH.mzML1620 1 CCMSLIB00003135932 1846 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768038 46651.3 286.531 4.0001 5 0.000732422 183.102 1 temp/skin_05_240_FH.mzML1846 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010140010 1419 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.768032 23497.6 221.64 0.334022 4 9.15527e-05 274.092 1 temp/bld_plt1_01_360_1.mzML1419 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00013643520 1296 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768031 239560.0 199.641 10.7109 4 0.00320435 299.165 1 temp/skin_08_720_UB.mzML1296 1 CCMSLIB00013647456 1464 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76801 132626.0 229.301 2.791 9 0.000823975 295.227 1 temp/skin_04_60_OF.mzML1464 1 CCMSLIB00013642144 158 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.768001 337653.0 23.4363 7.73421 2 0.00219727 284.099 1 temp/skin_11_60_OF.mzML158 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76799 295848.0 23.0005 3.65225 3 0.0010376 284.099 1 temp/skin_08_120_UB.mzML156 1 CCMSLIB00013651299 1801 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767979 414231.0 284.403 0.0 4 0.0 460.27 1 temp/bld_plt1_05_60_1.mzML1801 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000567955 1930 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767974 29055.7 293.5 1.51911 6 0.000427246 281.247 1 temp/skin_11_120_UB.mzML1930 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 2202 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767951 125548.0 343.403 0.327873 7 9.15527e-05 279.232 1 temp/skin_01_0_OF.mzML2202 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 953 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767913 85244.5 149.232 3.50009 5 0.000640869 183.102 1 temp/skin_08_240_UB.mzML953 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010145118 92 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767911 71694.8 13.9093 0.624725 3 0.000183105 293.098 1 temp/bld_plt1_07_120_1.mzML92 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1762 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767902 42577.4 272.368 5.00012 6 0.000915527 183.102 1 temp/skin_09_480_OF.mzML1762 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642144 152 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767892 419479.0 22.6593 6.23034 2 0.00177002 284.099 1 temp/skin_01_90_FH.mzML152 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00004680092 1236 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767876 71007.0 192.254 3.88353 2 0.00167847 432.203 1 temp/bld_plt2_10_720_1.mzML1236 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00006679126 1205 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767871 129763.0 185.389 0.554559 3 9.15527e-05 165.091 1 temp/skin_09_720_FH.mzML1205 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00012470972 1675 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767867 654719.0 260.108 1.7411 7 0.000701904 403.139 1 temp/skin_10_720_FH.mzML1675 1 NOBILETIN LC-ESI qTof Crude Libin Xu Dylan H. Ross [M+H]+ 403.139 0.0 1.0 COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC)OC InChI=1S/C21H22O8/c1-23-13-8-7-11(9-15(13)24-2)14-10-12(22)16-17(25-3)19(26-4)21(28-6)20(27-5)18(16)29-14/h7-10H,1-6H3 3.0 Positive DMIM-DRUG-METABOLITE-LIBRARY 403.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H22O8 MRIAQLRQZPPODS-UHFFFAOYSA-N MRIAQLRQZPPODS Phenylpropanoids and polyketides Flavonoids O-methylated flavonoids Flavonoids Flavones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00012470972 CCMSLIB00003135932 1741 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767863 53243.9 269.674 3.75009 6 0.000686646 183.102 1 temp/skin_10_1440_OF.mzML1741 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767854 366455.0 22.6596 3.32999 2 0.000946045 284.099 1 temp/skin_09_480_UB.mzML155 1 CCMSLIB00013647456 1499 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767839 232888.0 228.96 2.27414 10 0.000671387 295.227 1 temp/skin_03_480_UB.mzML1499 1 CCMSLIB00006681219 309 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767838 25971.8 47.0507 0.522803 4 9.15527e-05 175.119 1 temp/skin_02_0_FH.mzML309 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00000209584 980 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767823 161586.0 150.197 1.24103 5 0.000213623 172.133 1 temp/skin_03_600_FH.mzML980 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00013642900 1594 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767822 717312.0 246.484 5.03239 4 0.00149536 297.149 1 temp/skin_08_480_UB.mzML1594 1 CCMSLIB00004680092 1234 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767802 98428.8 191.512 3.31866 4 0.00143433 432.202 1 temp/bld_plt2_07_90_1.mzML1234 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013642144 152 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767795 381655.0 22.4576 6.5526 2 0.00186157 284.099 1 temp/skin_08_1440_OF.mzML152 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767784 388218.0 22.8356 3.43741 2 0.000976562 284.099 1 temp/skin_08_1440_FH.mzML154 1 CCMSLIB00013642870 1544 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767752 58746.2 237.211 3.45407 6 0.00062561 181.122 1 temp/skin_03_30_OF.mzML1544 1 CCMSLIB00010145118 1530 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767747 38098.4 228.809 0.104121 2 3.05176e-05 293.098 1 temp/bld_plt2_blk_01.mzML1530 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136870 2557 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767735 154977.0 391.741 0.969623 9 0.000274658 283.263 1 temp/skin_11_720_UB.mzML2557 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005884957 359 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767735 98902.0 55.5974 73.1744 5 0.0133972 183.099 1 temp/skin_02_720_OF.mzML359 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135932 1591 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767727 52624.8 245.199 4.08343 6 0.000747681 183.102 1 temp/skin_02_720_FH.mzML1591 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2195 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767721 96851.5 342.806 0.646415 10 0.000183105 283.263 1 temp/skin_07_1440_UB.mzML2195 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013645245 157 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767721 319961.0 22.7439 3.00774 2 0.000854492 284.099 1 temp/skin_10_30_FH.mzML157 1 CCMSLIB00013653070 1005 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76771 31287.4 155.638 70.1411 3 0.0190125 271.079 1 temp/bld_plt2_08_360_1.mzML1005 1 CCMSLIB00003135932 854 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7677 80921.1 135.129 3.16674 5 0.000579834 183.102 1 temp/skin_10_360_UB.mzML854 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1302 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767698 255475.0 199.519 12.037 5 0.00360107 299.164 1 temp/skin_04_360_OF.mzML1302 1 CCMSLIB00013642900 1594 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767695 674382.0 247.732 5.6486 4 0.00167847 297.149 1 temp/skin_08_120_OF.mzML1594 1 CCMSLIB00010132844 1605 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767691 1191090.0 258.256 0.294642 10 0.00012207 414.3 1 temp/bld_plt1_02_480_1.mzML1605 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00010145118 1377 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767679 53891.6 213.444 0.104121 2 292.091 293.098 2 temp/bld_plt2_04_0_1.mzML1377 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000205158 201 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767676 24579.8 30.9302 0.674153 3 0.00012207 181.072 1 temp/bld_plt1_10_360_1.mzML201 1 Massbank:BML01074 Theobromine ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 181.072 0.0 1.0 83-67-0 CN1C=NC2=C1C(=O)NC(=O)N2C 1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) 3.0 Positive MASSBANK 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:CCMSLIB00000205158 CCMSLIB00003135796 1014 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767673 34683.3 155.116 0.450391 3 0.00012207 271.032 1 temp/bld_plt1_trep_09_120_T2.mzML1014 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013651299 1903 ccms_peak/raw_data/skin_blank_22.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767661 706955.0 282.837 0.861948 4 0.000396729 460.269 1 temp/skin_blank_22.mzML1903 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135932 1979 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767656 33808.3 305.839 3.66676 6 0.000671387 183.102 1 temp/skin_10_60_FH.mzML1979 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 681 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767653 246413.0 108.392 80.1593 5 0.0135498 169.05 1 temp/skin_10_360_UB.mzML681 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013643520 1157 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767642 473418.0 181.181 12.649 4 0.00378418 299.164 1 temp/skin_01_360_UB.mzML1157 1 CCMSLIB00013645245 151 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767638 399738.0 22.9122 2.90032 2 0.000823975 284.099 1 temp/skin_01_240_FH.mzML151 1 CCMSLIB00010149160 2141 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767614 59198.8 333.384 2.74444 5 0.00164795 600.47 1 temp/skin_04_30_UB.mzML2141 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010145118 1843 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767609 48787.5 289.313 0.520604 2 0.000152588 293.098 1 temp/bld_plt1_10_600_1.mzML1843 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010132843 1641 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767575 745499.0 258.299 0.0736605 11 3.05176e-05 414.3 1 temp/bld_plt2_07_480_1.mzML1641 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767567 392435.0 22.9556 3.75967 2 0.00106812 284.099 1 temp/skin_10_240_OF.mzML155 1 CCMSLIB00006679126 1192 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767559 253584.0 182.806 0.831839 3 0.000137329 165.091 1 temp/skin_11_600_FH.mzML1192 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00010149160 2176 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767559 63170.0 330.252 2.94773 5 0.00177002 600.47 1 temp/skin_11_60_OF.mzML2176 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013643520 1173 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767556 408750.0 181.339 12.445 5 0.00372314 299.164 1 temp/skin_07_720_OF.mzML1173 1 CCMSLIB00013642900 1586 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767542 1131210.0 247.608 5.4432 4 0.00161743 297.149 1 temp/skin_01_720_OF.mzML1586 1 CCMSLIB00006581639 2248 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767537 113817.0 344.924 0.646415 13 0.000183105 283.263 1 temp/skin_03_480_UB.mzML2248 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00013643520 1164 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767522 489237.0 180.132 12.241 4 0.00366211 299.164 1 temp/skin_10_480_UB.mzML1164 1 CCMSLIB00005884957 268 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767506 113928.0 40.3522 79.8418 5 0.0146179 183.101 1 temp/skin_03_0_UB.mzML268 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006679595 390 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767499 28451.6 59.3928 0.337077 2 6.10352e-05 181.072 1 temp/bld_plt1_05_60_1.mzML390 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00005774141 1163 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767483 2272930.0 178.33 2.49237 2 0.00038147 153.055 1 temp/skin_07_0_UB.mzML1163 1 Massbank:AU237106 Methylparaben|methyl 4-hydroxybenzoate ESI qTof Isolated Massbank Massbank M+H 153.055 0.0 1.0 99-76-3 COC(=O)C1=CC=C(O)C=C1 1S/C8H8O3/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5,9H,1H3 3.0 Positive MASSBANK 153.055 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H8O3 LXCFILQKKLGQFO-UHFFFAOYSA-N LXCFILQKKLGQFO Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774141 CCMSLIB00004719735 1331 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767463 53162.5 206.615 0.16804 8 6.10352e-05 363.217 1 temp/bld_plt2_04_360_1.mzML1331 1 Hydrocortisone ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001965 [M+H]+ 363.217 0.0 1.0 C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719735 CCMSLIB00013655151 427 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767458 39157.1 65.7797 2.40151 5 0.000564575 235.093 1 temp/bld_plt1_11_120_1.mzML427 1 CCMSLIB00013651150 156 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767458 294570.0 23.2613 2.19868 3 0.000473022 215.139 1 temp/skin_02_0_FH.mzML156 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00010145118 1736 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767434 42548.1 274.838 1.04121 2 0.000305176 293.098 1 temp/bld_plt2_03_720_1.mzML1736 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013642900 1601 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767429 333876.0 247.44 7.08643 4 0.00210571 297.149 1 temp/skin_10_120_OF.mzML1601 1 CCMSLIB00003135932 1657 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767423 50561.9 258.774 4.16677 6 0.000762939 183.102 1 temp/skin_01_720_OF.mzML1657 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1626 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767422 74880.1 254.229 5.16679 6 0.000946045 183.102 1 temp/skin_07_90_FH.mzML1626 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1173 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767406 397467.0 180.661 12.547 4 0.00375366 299.164 1 temp/skin_09_480_UB.mzML1173 1 CCMSLIB00003137324 312 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767396 22795.3 48.5851 1.88249 4 0.000305176 162.113 1 temp/bld_plt2_10_30_1.mzML312 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00010139970 1497 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767394 105586.0 233.258 0.126552 7 6.10352e-05 482.293 1 temp/derm_000092453.mzML1497 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 482.293 499.297 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" BHTRKEVKTKCXOH-LBSADWJPSA-N 3.0 Positive MCE-DRUG 482.293 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:CCMSLIB00010139970 CCMSLIB00013651299 1825 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767387 395835.0 284.005 0.861948 4 0.000396729 460.269 1 temp/derm_000092414.mzML1825 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013655185 966 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767371 39582.5 147.676 1.67049 6 0.000457764 274.03 1 temp/bld_plt2_02_360_1.mzML966 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013650598 1658 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767363 15534.7 259.986 0.275985 6 6.10352e-05 221.154 1 temp/skin_01_240_FH.mzML1658 1 CCMSLIB00003060632 1015 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767353 29427.5 154.758 0.562988 2 0.000152588 271.032 1 temp/bld_plt2_11_60_1.mzML1015 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00003137324 274 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767352 22614.3 42.3403 2.16486 4 0.000350952 162.113 1 temp/bld_plt2_01_240_1.mzML274 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00003135259 2850 ccms_peak/raw_data/skin_blank_24.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767296 34477.5 426.942 7.04522 2 0.0014801 210.087 1 temp/skin_blank_24.mzML2850 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013645245 157 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767269 307200.0 23.0434 2.68548 2 0.000762939 284.099 1 temp/skin_05_30_FH.mzML157 1 CCMSLIB00013645245 149 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767263 459755.0 21.8951 2.90032 2 0.000823975 284.099 1 temp/skin_08_240_UB.mzML149 1 CCMSLIB00004680092 1235 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76726 106884.0 192.521 3.6717 4 0.00158691 432.203 1 temp/bld_plt2_08_360_1.mzML1235 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003137539 1198 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767256 896763.0 184.602 10.8587 3 0.00335693 309.145 1 temp/skin_08_720_UB.mzML1198 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00010140010 1399 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76725 33435.6 218.796 0.222681 4 6.10352e-05 274.092 1 temp/bld_plt1_01_60_1.mzML1399 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00013643520 1184 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767237 527820.0 181.431 12.445 5 0.00372314 299.164 1 temp/skin_04_600_FH.mzML1184 1 CCMSLIB00013651150 158 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767219 370032.0 23.533 1.7022 3 0.000366211 215.139 1 temp/skin_08_600_UB.mzML158 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013642900 1595 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767191 769131.0 247.557 4.31348 4 0.00128174 297.148 1 temp/skin_08_360_UB.mzML1595 1 CCMSLIB00003135932 1664 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767181 54872.7 256.828 3.25008 5 0.000595093 183.102 1 temp/skin_05_30_UB.mzML1664 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1169 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767176 417442.0 181.129 12.751 4 0.0038147 299.164 1 temp/skin_10_600_UB.mzML1169 1 CCMSLIB00005884957 309 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767156 87160.2 46.7545 72.9244 5 0.0133514 183.099 1 temp/skin_02_1440_OF.mzML309 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767154 328578.0 22.3826 2.47064 2 0.000701904 284.099 1 temp/skin_04_30_UB.mzML153 1 CCMSLIB00013643816 1161 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767143 120867.0 182.545 1.9538 7 0.000549316 281.153 1 temp/skin_08_240_OF.mzML1161 1 CCMSLIB00003137464 2446 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767131 32664.9 387.162 1.81365 7 0.000488281 269.227 1 temp/bld_plt2_trep_09_120_T1.mzML2446 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00000567955 2274 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767129 81502.0 354.224 2.92972 6 0.000823975 281.248 1 temp/skin_07_1440_OF.mzML2274 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2843 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767126 34977.2 443.075 6.7547 2 0.00141907 210.087 1 temp/skin_07_720_UB.mzML2843 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1598 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767126 877324.0 247.695 5.03239 4 0.00149536 297.149 1 temp/skin_08_1440_FH.mzML1598 1 CCMSLIB00003135932 2000 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767113 55316.1 305.624 4.41677 6 182.095 183.102 2 temp/skin_04_600_FH.mzML2000 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000578056 1021 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767096 24366.0 158.682 80.0731 4 0.0130615 163.133 1 temp/bld_plt1_01_60_1.mzML1021 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00013651299 1859 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767076 224647.0 284.575 0.663037 4 0.000305176 460.27 1 temp/skin_02_1440_UB.mzML1859 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767067 397770.0 22.5933 2.14838 2 0.000610352 284.099 1 temp/skin_02_90_UB.mzML153 1 CCMSLIB00013645245 148 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767057 419911.0 22.3982 3.22258 2 0.000915527 284.099 1 temp/skin_01_1440_FH.mzML148 1 CCMSLIB00010114338 2201 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767055 36260.4 343.764 0.805356 6 0.000213623 265.253 1 temp/skin_07_1440_UB.mzML2201 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767053 245253.0 23.1529 3.32999 2 0.000946045 284.099 1 temp/skin_01_0_OF.mzML155 1 CCMSLIB00013655185 946 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767044 39773.6 147.099 3.00688 6 0.000823975 274.031 1 temp/bld_plt2_07_240_1.mzML946 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00006581639 2267 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767043 140037.0 346.116 0.323208 12 9.15527e-05 283.263 1 temp/skin_03_90_UB.mzML2267 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.767042 379793.0 22.786 7.41195 2 0.00210571 284.099 1 temp/skin_07_1440_OF.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135932 1846 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767027 49454.0 285.554 4.2501 5 0.000778198 183.102 1 temp/skin_08_30_OF.mzML1846 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003139097 2434 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.767007 32286.4 371.305 0.993207 4 0.000305176 307.263 1 temp/skin_11_240_OF.mzML2434 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 1.0 1783842 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- 3.0 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 CCMSLIB00013651299 1797 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766996 338720.0 284.423 0.530429 4 0.000244141 460.27 1 temp/bld_plt1_10_360_1.mzML1797 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013645344 1550 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766979 76307.4 237.902 84.2528 5 0.0152588 181.122 1 temp/skin_11_360_UB.mzML1550 1 CCMSLIB00013643520 1297 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766974 282032.0 199.508 12.649 4 0.00378418 299.164 1 temp/skin_04_90_FH.mzML1297 1 CCMSLIB00005884957 354 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766954 98662.7 54.4998 73.3411 5 0.0134277 183.099 1 temp/skin_02_480_UB.mzML354 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135932 1673 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766952 61211.7 256.124 4.33344 5 0.000793457 183.102 1 temp/skin_05_600_OF.mzML1673 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1589 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766951 460703.0 246.048 5.2378 4 0.0015564 297.149 1 temp/skin_02_1440_OF.mzML1589 1 CCMSLIB00006366412 525 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766946 28094.2 82.0083 12.0565 3 0.00350952 291.086 1 temp/skin_11_60_FH.mzML525 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013645245 150 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766945 362005.0 22.5301 2.90032 2 0.000823975 284.099 1 temp/skin_02_1440_FH.mzML150 1 CCMSLIB00010150325 2392 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766942 96992.5 373.142 0.280574 6 9.15527e-05 326.305 1 temp/skin_09_600_UB.mzML2392 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00005774649 2204 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766928 74600.3 339.25 0.558551 3 0.000152588 273.185 1 temp/skin_08_720_OF.mzML2204 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003136779 1600 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766927 43867.0 254.062 1.79865 5 0.000671387 373.274 1 temp/bld_plt1_02_60_1.mzML1600 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-2H2O 373.273 408.288 1.0 81254 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 3.0 Positive GNPS-NIST14-MATCHES 373.273 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:CCMSLIB00003136779 CCMSLIB00010125664 2257 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766927 28494.1 346.289 0.690305 8 0.000183105 265.253 1 temp/skin_09_30_FH.mzML2257 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010145118 931 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766925 27249.8 138.075 1.04121 2 0.000305176 293.098 1 temp/bld_plt1_trep_07_120_T1.mzML931 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010145118 821 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766915 39285.7 122.352 1.14533 3 0.000335693 293.098 1 temp/bld_plt2_blk_03.mzML821 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2773 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766911 29888.2 433.352 6.60944 2 0.00138855 210.087 1 temp/skin_10_90_FH.mzML2773 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651150 157 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766908 307159.0 22.8632 1.63128 3 0.000350952 215.139 1 temp/skin_02_720_UB.mzML157 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00010114338 2217 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766896 48030.3 343.705 1.26556 7 0.000335693 265.253 1 temp/skin_10_240_OF.mzML2217 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76688 284287.0 22.7262 3.54483 2 0.00100708 284.099 1 temp/skin_07_90_UB.mzML154 1 CCMSLIB00003135932 1862 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766879 37804.2 288.486 3.41675 5 0.00062561 183.102 1 temp/skin_07_600_UB.mzML1862 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00004694538 436 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766863 36352.0 67.9101 64.4286 4 0.0132141 205.084 1 temp/skin_10_600_UB.mzML436 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00006367888 508 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766833 21257.7 80.0278 12.2662 2 0.00357056 291.086 1 temp/skin_10_60_OF.mzML508 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367888 CCMSLIB00013642900 1587 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766832 472381.0 246.519 4.92969 4 0.00146484 297.149 1 temp/skin_01_480_FH.mzML1587 1 CCMSLIB00003135259 2862 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766819 37326.8 442.32 6.31891 2 0.00132751 210.087 1 temp/skin_07_360_UB.mzML2862 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 3033 ccms_peak/raw_data/skin_blank_18.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766814 25648.0 453.838 7.26312 2 0.00152588 210.088 1 temp/skin_blank_18.mzML3033 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006581639 2216 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766807 77438.4 344.428 0.215472 12 6.10352e-05 283.263 1 temp/skin_07_240_OF.mzML2216 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00013654763 1353 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766782 45134.8 213.627 1.34555 2 0.000366211 272.165 1 temp/bld_plt1_02_600_1.mzML1353 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003135259 2652 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766768 29911.1 423.88 7.19048 2 0.00151062 210.088 1 temp/bld_plt1_10_60_1.mzML2652 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00004680092 1254 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766749 113599.0 192.131 3.53048 3 0.00152588 432.203 1 temp/bld_plt2_11_240_1.mzML1254 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013643520 1287 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766749 336326.0 199.325 12.343 4 0.00369263 299.164 1 temp/skin_04_240_FH.mzML1287 1 CCMSLIB00013651299 1796 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766748 113028.0 283.185 0.198911 3 9.15527e-05 460.27 1 temp/bld_plt2_04_0_1.mzML1796 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766739 594212.0 22.2153 2.90032 2 0.000823975 284.099 1 temp/skin_05_240_OF.mzML152 1 CCMSLIB00000209584 995 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766726 369817.0 151.499 0.443227 5 7.62939e-05 172.133 1 temp/skin_09_0_FH.mzML995 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00000567955 1921 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766718 75779.0 292.826 2.60419 6 0.000732422 281.248 1 temp/skin_03_720_OF.mzML1921 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013642900 1592 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766711 1001280.0 247.33 4.31348 4 0.00128174 297.148 1 temp/skin_02_1440_FH.mzML1592 1 CCMSLIB00000221217 447 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766703 30720.0 68.3844 2.621 3 0.000762939 291.086 1 temp/skin_11_720_FH.mzML447 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013651275 1585 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766686 90887.9 239.716 2.35889 6 0.000427246 181.122 1 temp/skin_11_90_FH.mzML1585 1 CCMSLIB00010108593 354 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766679 63692.7 54.866 2.48057 3 0.000411987 166.086 1 temp/bld_plt2_03_720_1.mzML354 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005733471 2338 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766672 43317.8 364.132 1.51911 5 0.000427246 281.247 1 temp/skin_10_720_FH.mzML2338 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00005774520 1334 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76667 127000.0 204.532 32.7527 2 0.00842285 257.173 1 temp/bld_plt2_11_240_1.mzML1334 1 Massbank:AU207605 Pheniramine-N-oxide|AC1L5BY1|N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine oxide ESI qTof Isolated Massbank Massbank M+H 257.165 0.0 1.0 12656-98-3 C[N+](C)(CCC(c1ccccc1)c2ccccn2)[O-] 1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 3.0 Positive MASSBANK 257.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OBBDJQMNZLQVAZ-UHFFFAOYSA-N OBBDJQMNZLQVAZ Organoheterocyclic compounds Pyridines and derivatives Pheniramines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774520 CCMSLIB00000221371 114 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766665 229676.0 17.0197 3.04946 4 0.000457764 150.113 1 temp/skin_03_90_OF.mzML114 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766662 346313.0 23.0818 2.57806 2 0.000732422 284.099 1 temp/skin_05_60_UB.mzML156 1 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766652 466352.0 22.3851 3.86709 2 0.00109863 284.099 1 temp/skin_03_60_UB.mzML152 1 CCMSLIB00003135259 2763 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76664 36632.4 430.111 7.19048 2 0.00151062 210.088 1 temp/skin_10_0_OF.mzML2763 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2807 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766635 29843.6 435.335 7.62627 2 0.00160217 210.088 1 temp/skin_11_60_FH.mzML2807 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2199 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766616 135717.0 344.127 0.323208 9 9.15527e-05 283.263 1 temp/skin_09_1440_UB.mzML2199 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013642900 1588 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766599 1408970.0 247.44 5.5459 4 0.00164795 297.149 1 temp/skin_07_1440_OF.mzML1588 1 CCMSLIB00005435513 1483 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766597 329931.0 225.095 0.588996 15 0.000274658 466.316 1 temp/derm_000092452.mzML1483 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00005884957 354 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766597 102316.0 54.4965 73.3411 5 0.0134277 183.099 1 temp/skin_07_30_OF.mzML354 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2771 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766586 44208.6 432.324 7.26312 2 0.00152588 210.088 1 temp/skin_09_240_UB.mzML2771 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000221217 560 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766583 40162.6 86.6686 2.621 3 0.000762939 291.086 1 temp/skin_03_360_FH.mzML560 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013642900 1617 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766562 1509940.0 247.883 5.3405 4 0.00158691 297.149 1 temp/skin_09_360_OF.mzML1617 1 CCMSLIB00005738623 2230 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76655 69629.1 342.642 0.0 6 0.0 279.232 1 temp/skin_09_0_OF.mzML2230 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1872 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766547 47965.2 285.646 3.83343 6 0.000701904 183.102 1 temp/skin_11_30_UB.mzML1872 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1613 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766536 631283.0 246.923 4.92969 4 0.00146484 297.149 1 temp/skin_11_90_UB.mzML1613 1 CCMSLIB00013643520 1168 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766535 349629.0 181.325 11.8329 5 0.00354004 299.164 1 temp/skin_08_30_OF.mzML1168 1 CCMSLIB00005884957 189 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766506 81972.0 28.2808 85.5924 5 0.0156708 183.102 1 temp/skin_01_600_FH.mzML189 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006366743 280 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766501 24050.3 42.5612 11.9516 2 0.003479 291.087 1 temp/skin_05_720_UB.mzML280 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013651299 1894 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766494 142563.0 284.921 0.331518 4 0.000152588 460.27 1 temp/bld_plt2_blk_02.mzML1894 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135259 2968 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76648 25415.6 462.065 6.7547 2 0.00141907 210.087 1 temp/derm_000092416.mzML2968 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 969 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766473 85665.9 149.4 85.1757 5 0.0155945 183.102 1 temp/derm_000092451.mzML969 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013642900 1620 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766465 914610.0 247.053 5.6486 4 0.00167847 297.149 1 temp/skin_11_1440_OF.mzML1620 1 CCMSLIB00013642900 1617 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766453 836421.0 247.017 4.51888 4 0.00134277 297.149 1 temp/skin_03_360_FH.mzML1617 1 CCMSLIB00010149160 2176 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766451 54038.9 331.928 1.52469 5 0.000915527 600.467 1 temp/skin_11_0_UB.mzML2176 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005738623 1728 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766451 58928.2 263.573 1.53008 5 0.000427246 279.232 1 temp/skin_03_30_FH.mzML1728 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642144 153 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766445 283144.0 22.702 7.41195 2 0.00210571 284.099 1 temp/skin_04_60_OF.mzML153 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00000222904 106 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766443 392666.0 15.454 1.07497 2 0.000244141 227.114 1 temp/skin_09_480_OF.mzML106 1 Massbank:PR100073 L-Carnosine|beta-Ala-His|beta-Alanyl-L-histidine|L-Ignotine ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 227.114 0.0 1.0 305-84-0 NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1 1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 3.0 Positive MASSBANK 227.114 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222904 CCMSLIB00005731255 2040 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766433 35933.1 326.037 2.92972 6 0.000823975 281.248 1 temp/bld_plt2_03_30_1.mzML2040 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135796 998 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766427 34809.1 153.69 0.675586 3 0.000183105 271.032 1 temp/bld_plt1_10_600_1.mzML998 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013643520 1295 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766426 166094.0 199.144 11.8329 4 0.00354004 299.164 1 temp/skin_04_120_OF.mzML1295 1 CCMSLIB00003135796 1017 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766411 31202.8 156.251 0.788184 3 0.000213623 271.032 1 temp/bld_plt2_01_240_1.mzML1017 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003136870 2160 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76641 101740.0 343.469 1.61604 8 0.000457764 283.263 1 temp/bld_plt2_08_480_1.mzML2160 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010108593 357 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766401 69705.5 55.1952 2.48057 3 0.000411987 166.086 1 temp/bld_plt2_01_240_1.mzML357 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003135259 2571 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766379 36202.1 409.45 7.48101 2 0.00157166 210.088 1 temp/bld_plt1_09_600_1.mzML2571 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013645344 1526 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766374 74561.8 237.893 84.1686 6 0.0152435 181.122 1 temp/skin_10_60_UB.mzML1526 1 CCMSLIB00006126250 2477 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766373 317371.0 385.086 80.7014 2 0.0144501 179.07 1 temp/skin_10_240_UB.mzML2477 1 scyllo-Inositol - 30.0 eV ESI Orbitrap Isolated PI Data Collector M-H 179.056 0.0 1.0 [C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6- 1.0 Negative BIRMINGHAM-UHPLC-MS-NEG 179.056 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O6 CDAISMWEOUEBRE-CDRYSYESSA-N CDAISMWEOUEBRE Organic oxygen compounds Organooxygen compounds Alcohols and polyols Polyols Cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006126250 CCMSLIB00005436240 112 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766355 90321.1 16.6438 1.42096 2 0.000518799 365.106 1 temp/skin_01_480_OF.mzML112 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005738623 2634 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766336 27138.7 418.088 1.2022 5 0.000335693 279.232 1 temp/bld_plt2_01_1440_1.mzML2634 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1625 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766327 641508.0 248.317 5.75131 5 0.00170898 297.149 1 temp/skin_03_480_UB.mzML1625 1 CCMSLIB00005435812 750 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766322 22149.7 114.962 4.84935 2 0.000946045 195.088 1 temp/bld_plt2_02_720_1.mzML750 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00005733471 2378 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766319 26365.5 372.559 1.95315 5 0.000549316 281.248 1 temp/skin_10_360_UB.mzML2378 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00005463909 1763 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766315 59134.4 276.201 0.597917 10 0.000213623 357.279 1 temp/bld_plt1_trep_09_120_T1.mzML1763 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00013642900 1606 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766302 1230310.0 246.884 5.95671 4 0.00177002 297.149 1 temp/skin_10_720_UB.mzML1606 1 CCMSLIB00013642900 1591 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766302 1461790.0 247.506 4.72429 4 0.00140381 297.149 1 temp/skin_08_480_OF.mzML1591 1 CCMSLIB00013642144 152 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766295 376079.0 22.7085 7.08969 2 0.00201416 284.099 1 temp/skin_01_90_OF.mzML152 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135932 1334 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766294 69626.0 208.653 3.00007 6 0.000549316 183.102 1 temp/skin_08_1440_OF.mzML1334 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2790 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766293 36623.6 436.452 7.55364 2 0.00158691 210.088 1 temp/skin_09_60_UB.mzML2790 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 350 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766291 99080.4 53.8938 73.6745 5 0.0134888 183.099 1 temp/skin_10_480_FH.mzML350 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00004694538 453 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766289 33401.6 70.1005 64.131 4 0.0131531 205.084 1 temp/skin_05_360_FH.mzML453 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003135932 715 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766262 230184.0 111.398 3.58342 5 0.000656128 183.102 1 temp/skin_07_360_OF.mzML715 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010125664 2241 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766256 30703.4 345.825 0.345152 7 9.15527e-05 265.253 1 temp/skin_10_720_UB.mzML2241 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00006367396 339 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76625 23216.7 53.028 13.6291 3 0.00396729 291.086 1 temp/skin_02_480_FH.mzML339 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013642738 2248 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76624 71203.9 347.118 3.30585 4 0.00109863 332.331 1 temp/skin_10_360_OF.mzML2248 1 CCMSLIB00013647776 1876 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766223 53269.3 294.644 3.4406 7 0.00088501 257.227 1 temp/bld_plt2_01_1440_1.mzML1876 1 CCMSLIB00005883695 1753 ccms_peak/raw_data/skin_blank_31.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766219 52453.1 262.411 89.8088 4 0.0158997 177.055 1 temp/skin_blank_31.mzML1753 1 ASCORBATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 177.039 0.0 1.0 50-81-7 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 1.0 Positive GNPS-LIBRARY 177.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883695 CCMSLIB00000209584 962 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766209 210718.0 150.925 1.86155 5 0.000320435 172.133 1 temp/skin_08_120_FH.mzML962 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00000205903 149 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766208 34753.1 21.7302 1.26613 4 0.000305176 241.031 1 temp/bld_plt1_03_360_1.mzML149 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00013642900 1608 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766205 912510.0 246.949 5.2378 4 0.0015564 297.149 1 temp/skin_08_600_UB.mzML1608 1 CCMSLIB00006367396 455 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766188 39828.2 69.3309 12.6855 3 0.00369263 291.086 1 temp/skin_11_240_UB.mzML455 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003135259 3055 ccms_peak/raw_data/skin_blank_24.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766179 29894.0 457.977 6.7547 2 0.00141907 210.087 1 temp/skin_blank_24.mzML3055 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1169 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766166 116291.0 182.419 2.71361 5 0.000762939 281.154 1 temp/skin_08_240_UB.mzML1169 1 CCMSLIB00013643816 1203 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766163 266166.0 182.451 2.49652 6 0.000701904 281.154 1 temp/skin_11_480_OF.mzML1203 1 CCMSLIB00013642900 1624 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766162 407480.0 248.382 4.51888 4 0.00134277 297.149 1 temp/skin_05_1440_FH.mzML1624 1 CCMSLIB00013647456 1507 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766153 179669.0 228.903 1.96403 10 0.000579834 295.227 1 temp/skin_03_90_FH.mzML1507 1 CCMSLIB00003136956 2716 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766152 67763.4 431.852 3.23286 2 0.00189209 585.271 1 temp/bld_plt2_04_0_1.mzML2716 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00006366412 609 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766143 25674.6 96.2871 12.4758 3 0.00363159 291.086 1 temp/skin_10_60_OF.mzML609 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013655151 418 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766132 35137.2 64.1222 2.3366 5 0.000549316 235.093 1 temp/bld_plt1_07_600_1.mzML418 1 CCMSLIB00013655151 322 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766127 30681.5 49.8709 1.81736 5 0.000427246 235.092 1 temp/bld_plt2_04_120_1.mzML322 1 CCMSLIB00013642900 1596 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766108 847601.0 247.018 5.2378 4 0.0015564 297.149 1 temp/skin_08_480_FH.mzML1596 1 CCMSLIB00013654623 1041 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766082 35112.3 159.139 3.87815 6 0.00115967 299.027 1 temp/bld_plt1_trep_10_120_T3.mzML1041 1 CCMSLIB00013643520 1295 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76608 271373.0 199.467 12.445 4 0.00372314 299.164 1 temp/skin_05_0_OF.mzML1295 1 CCMSLIB00010148018 1889 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76605 35896.0 294.406 0.203254 4 6.10352e-05 300.29 1 temp/skin_07_90_OF.mzML1889 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148018 CCMSLIB00000222904 111 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766029 385859.0 16.4022 1.14216 2 0.000259399 227.114 1 temp/skin_09_30_OF.mzML111 1 Massbank:PR100073 L-Carnosine|beta-Ala-His|beta-Alanyl-L-histidine|L-Ignotine ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 227.114 0.0 1.0 305-84-0 NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1 1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 3.0 Positive MASSBANK 227.114 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222904 CCMSLIB00000221217 463 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.766025 35278.2 74.4999 2.72584 4 0.000793457 291.086 1 temp/skin_01_240_FH.mzML463 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00004721708 210 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76601 41897.6 31.8306 0.505615 5 9.15527e-05 181.072 1 temp/skin_09_0_UB.mzML210 1 THEOBROMINE ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF028127 [M+H]+ 181.072 0.0 1.0 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) 3.0 positive MONA 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:CCMSLIB00004721708 CCMSLIB00013651299 1798 ccms_peak/raw_data/derm_000092444.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.766006 233839.0 284.016 0.795644 4 0.000366211 460.269 1 temp/derm_000092444.mzML1798 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013651299 1789 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765998 242978.0 284.489 0.0 4 0.0 460.27 1 temp/bld_plt1_09_60_1.mzML1789 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000578056 1096 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765996 40471.6 171.275 79.6054 4 0.0129852 163.133 1 temp/bld_plt1_11_1440_1.mzML1096 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00005884957 343 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765966 99626.6 53.353 72.7577 5 0.0133209 183.099 1 temp/skin_04_240_OF.mzML343 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005883946 443 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76596 31728.7 68.6187 63.9822 3 0.0131226 205.084 1 temp/skin_05_120_FH.mzML443 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00000222904 103 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76596 475624.0 15.132 0.940598 2 0.000213623 227.114 1 temp/skin_09_360_OF.mzML103 1 Massbank:PR100073 L-Carnosine|beta-Ala-His|beta-Alanyl-L-histidine|L-Ignotine ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 227.114 0.0 1.0 305-84-0 NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1 1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 3.0 Positive MASSBANK 227.114 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222904 CCMSLIB00013651299 1825 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765936 322208.0 283.222 0.795644 4 0.000366211 460.269 1 temp/derm_000092382.mzML1825 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005464207 100 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765936 467485.0 14.7723 6.61289 4 0.00134277 203.053 1 temp/derm_000092451.mzML100 1 THEOPHYLLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 203.054 180.065 1.0 58-55-9 CN1C2=C(NC=N2)C(=O)N(C)C1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 1.0 Positive GNPS-MSMLS 203.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464207 CCMSLIB00005738623 1820 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765919 51323.3 275.601 0.546456 4 0.000152588 279.232 1 temp/skin_11_1440_UB.mzML1820 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 3189 ccms_peak/raw_data/diphen_calcurve_1000ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765917 33301.7 475.72 6.5368 2 0.00137329 210.087 1 temp/diphen_calcurve_1000ngmL_1.mzML3189 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2241 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765913 137127.0 344.491 0.437164 7 0.00012207 279.232 1 temp/skin_03_240_OF.mzML2241 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1626 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765904 1288170.0 247.728 6.05941 4 0.00180054 297.149 1 temp/skin_09_90_OF_20200811221253.mzML1626 1 CCMSLIB00003135932 1891 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765903 85642.4 286.303 3.33341 6 0.000610352 183.102 1 temp/skin_03_1440_UB.mzML1891 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2845 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765901 38077.4 431.272 6.68207 2 0.00140381 210.087 1 temp/bld_plt2_blk_04.mzML2845 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010133244 146 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765891 32188.7 21.8779 0.324491 5 7.62939e-05 235.119 1 temp/skin_08_480_FH.mzML146 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003134732 2315 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765887 48880.5 363.294 1.52441 3 0.000457764 300.289 1 temp/skin_01_0_UB.mzML2315 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 1.0 544310 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) 3.0 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 CCMSLIB00010149160 2141 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76588 51523.5 327.309 0.406584 6 0.000244141 600.468 1 temp/skin_09_600_FH.mzML2141 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00000221217 317 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765873 25082.5 48.7744 2.93552 3 0.000854492 291.086 1 temp/skin_04_360_OF.mzML317 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013642900 1613 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765867 799039.0 246.853 5.6486 4 0.00167847 297.149 1 temp/skin_02_1440_UB.mzML1613 1 CCMSLIB00010149160 2154 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76586 91177.1 330.327 0.203292 5 0.00012207 600.468 1 temp/skin_07_240_UB.mzML2154 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013642900 1608 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76586 673321.0 247.163 5.4432 4 0.00161743 297.149 1 temp/skin_05_0_OF.mzML1608 1 CCMSLIB00013645994 1492 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765842 32197.7 229.956 1.10086 5 0.000305176 277.216 1 temp/skin_07_720_OF.mzML1492 1 CCMSLIB00010133244 114 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765833 332226.0 16.9113 0.584083 6 0.000137329 235.119 1 temp/skin_03_120_OF.mzML114 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013643520 1283 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76582 194719.0 199.835 12.955 4 0.00387573 299.164 1 temp/skin_02_600_OF.mzML1283 1 CCMSLIB00003135259 2873 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765812 31525.7 447.434 6.7547 2 0.00141907 210.087 1 temp/skin_05_30_UB.mzML2873 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642144 157 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765809 253627.0 23.3366 7.94905 2 0.0022583 284.099 1 temp/skin_09_60_UB.mzML157 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013651299 1801 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765807 355285.0 284.29 0.0663037 4 3.05176e-05 460.27 1 temp/bld_plt2_08_480_1.mzML1801 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005738623 2427 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7658 52188.0 372.55 0.109291 6 3.05176e-05 279.232 1 temp/skin_04_480_FH.mzML2427 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013645245 151 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765762 343487.0 22.6455 3.65225 2 0.0010376 284.099 1 temp/skin_10_1440_OF.mzML151 1 CCMSLIB00010114338 2171 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765748 25112.6 342.875 0.0 6 0.0 265.253 1 temp/bld_plt2_01_1440_1.mzML2171 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013654623 1050 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765734 36523.3 161.21 4.08226 5 0.0012207 299.027 1 temp/bld_plt2_02_720_1.mzML1050 1 CCMSLIB00005884957 353 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765734 83893.0 54.2821 73.3411 5 0.0134277 183.099 1 temp/skin_10_240_FH.mzML353 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005463897 1844 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76573 115764.0 292.314 0.341667 11 0.00012207 357.279 1 temp/bld_plt1_10_1440_1.mzML1844 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00013643520 1190 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765722 540600.0 181.418 13.7711 4 0.00411987 299.164 1 temp/skin_11_30_UB.mzML1190 1 CCMSLIB00013650559 1863 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76572 51662.9 288.616 1.13707 8 0.000335693 295.227 1 temp/skin_10_120_OF.mzML1863 1 CCMSLIB00005746713 1140 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765718 77859.9 171.383 1.09237 4 0.000396729 363.18 1 temp/skin_11_480_UB.mzML1140 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003135259 2797 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765708 38235.5 435.3 7.11785 2 0.00149536 210.087 1 temp/skin_02_480_UB.mzML2797 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 364 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765704 102864.0 56.0254 73.7578 5 0.013504 183.1 1 temp/skin_05_120_FH.mzML364 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006679126 1203 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7657 131282.0 183.081 0.739412 3 0.00012207 165.091 1 temp/skin_11_120_FH.mzML1203 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00013655151 413 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76569 35209.4 63.9885 2.59622 5 0.000610352 235.093 1 temp/bld_plt1_11_480_1.mzML413 1 CCMSLIB00013654436 2225 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765661 63909.8 346.929 41.9676 3 0.0139465 332.331 1 temp/skin_09_1440_FH.mzML2225 1 CCMSLIB00013642900 1627 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765658 631036.0 247.884 4.41618 4 0.00131226 297.148 1 temp/skin_03_60_OF.mzML1627 1 CCMSLIB00003135259 2654 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765656 43325.7 424.726 7.33575 2 0.00154114 210.088 1 temp/bld_plt2_05_120_1.mzML2654 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006681219 295 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765646 42148.0 44.9942 0.435669 4 7.62939e-05 175.119 1 temp/skin_04_0_FH.mzML295 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013651150 167 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765633 171734.0 25.2253 2.48238 3 0.000534058 215.139 1 temp/skin_01_360_OF.mzML167 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003139097 2479 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765632 50952.7 380.047 0.794566 5 0.000244141 307.263 1 temp/skin_11_240_UB.mzML2479 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 1.0 1783842 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- 3.0 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 CCMSLIB00013654763 1383 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765626 49786.5 213.116 1.00916 2 0.000274658 272.165 1 temp/bld_plt2_03_240_1.mzML1383 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013642900 1605 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76562 793518.0 246.868 4.92969 4 0.00146484 297.149 1 temp/skin_09_480_UB.mzML1605 1 CCMSLIB00013643520 1170 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765611 324127.0 181.218 12.445 4 0.00372314 299.164 1 temp/skin_02_600_UB.mzML1170 1 CCMSLIB00013642900 1608 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765603 1318230.0 247.586 6.16211 4 0.00183105 297.149 1 temp/skin_08_720_UB.mzML1608 1 CCMSLIB00004694538 447 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765586 41539.1 69.223 64.7262 4 0.0132751 205.084 1 temp/skin_07_0_OF.mzML447 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003135259 2733 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765585 42013.5 428.23 7.19048 2 0.00151062 210.088 1 temp/skin_07_1440_FH.mzML2733 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765579 91061.8 21.5468 0.824507 2 0.000213623 259.092 1 temp/skin_01_1440_OF.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013642144 157 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765569 344120.0 22.9542 6.98227 2 0.00198364 284.099 1 temp/skin_05_240_UB.mzML157 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013651299 1852 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765548 302509.0 283.377 0.397822 4 0.000183105 460.27 1 temp/skin_02_720_UB.mzML1852 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005738623 1979 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765547 26713.0 312.066 1.31149 6 0.000366211 279.232 1 temp/bld_plt2_02_360_1.mzML1979 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642144 152 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76554 529883.0 22.221 7.62679 3 0.00216675 284.099 1 temp/skin_07_720_UB.mzML152 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013643520 1157 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765517 295977.0 181.1 12.241 4 0.00366211 299.164 1 temp/skin_07_1440_OF.mzML1157 1 CCMSLIB00013643520 1150 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765499 391648.0 181.308 12.241 5 0.00366211 299.164 1 temp/skin_04_60_OF.mzML1150 1 CCMSLIB00003135932 1745 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765488 48742.6 269.536 3.50009 6 0.000640869 183.102 1 temp/skin_05_60_OF.mzML1745 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2201 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765481 85590.7 341.981 0.215472 8 6.10352e-05 283.263 1 temp/skin_10_30_OF.mzML2201 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005884957 351 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765472 93157.5 54.1616 72.5077 5 0.0132751 183.099 1 temp/skin_09_240_OF.mzML351 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013642326 1870 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765462 46684.9 287.114 11.2286 7 0.00311279 277.216 1 temp/skin_10_480_OF.mzML1870 1 CCMSLIB00005746713 1101 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765455 90575.6 171.329 0.504173 4 0.000183105 363.18 1 temp/skin_01_60_OF.mzML1101 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010140010 1406 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765451 30637.4 219.466 1.44743 4 0.000396729 274.093 1 temp/bld_plt2_08_0_1.mzML1406 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00005884957 358 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7654 95228.2 55.8818 73.0078 5 0.0133667 183.099 1 temp/skin_05_60_OF.mzML358 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135796 1036 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7654 33405.4 154.324 0.675586 3 0.000183105 271.032 1 temp/bld_plt2_blk_02.mzML1036 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135932 907 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765353 156661.0 137.293 2.75007 5 0.00050354 183.102 1 temp/skin_11_120_UB.mzML907 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1609 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7653 1452480.0 247.783 4.92969 4 0.00146484 297.149 1 temp/skin_09_600_OF.mzML1609 1 CCMSLIB00005738623 2132 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76528 56039.6 325.131 0.546456 4 0.000152588 279.232 1 temp/skin_11_120_FH.mzML2132 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1611 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765257 1996490.0 247.039 5.6486 4 0.00167847 297.149 1 temp/skin_09_720_UB.mzML1611 1 CCMSLIB00013642900 1606 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765255 1159860.0 247.663 5.03239 4 0.00149536 297.149 1 temp/skin_10_600_UB.mzML1606 1 CCMSLIB00010152336 2581 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765251 69061.7 404.244 0.0 3 0.0 360.362 1 temp/derm_000092448.mzML2581 1 Cetalkonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 360.362 360.362 1.0 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 3.0 Positive MCE-DRUG 360.362 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QDYLMAYUEZBUFO-UHFFFAOYSA-N QDYLMAYUEZBUFO Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152336 CCMSLIB00013653279 940 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765243 22637.8 143.782 5.63687 5 210.135 211.144 1 temp/bld_plt2_02_720_1.mzML940 1 related spectra of 'nortriptyline (Delta Mass:14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+2H 211.143 0.0 2.0 3.0 Positive PRIVATE-USER 211.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653279 CCMSLIB00003135932 1331 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765231 60781.1 208.005 3.08341 6 0.000564575 183.102 1 temp/skin_09_30_UB.mzML1331 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679654 118 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765212 313066.0 17.5287 2.54137 4 0.000411987 162.112 1 temp/skin_01_90_FH.mzML118 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00000577480 2168 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76519 117063.0 338.17 9.04763 2 0.00387573 428.374 1 temp/skin_07_30_OF.mzML2168 1 Sorbitane Monooleate - Polysorbate 20 in-source fragment LC-ESI qTof Lysate PDorrestein AMelnik M+H 428.37 0.0 0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 3.0 Positive GNPS-LIBRARY 428.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H44O6 NWGKJDSIEKMTRX-UHFFFAOYSA-N NWGKJDSIEKMTRX Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577480 CCMSLIB00013651299 1805 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765143 360210.0 284.646 0.0 4 0.0 460.27 1 temp/bld_plt2_05_120_1.mzML1805 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010133612 1845 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765129 66717.2 284.291 43.3645 2 0.0199585 460.269 1 temp/skin_05_0_UB.mzML1845 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765113 343264.0 22.8857 3.65225 2 0.0010376 284.099 1 temp/skin_08_480_OF.mzML155 1 CCMSLIB00013651299 1808 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765106 308999.0 284.229 0.530429 4 0.000244141 460.27 1 temp/bld_plt2_07_0_1.mzML1808 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010152594 2275 ccms_peak/raw_data/skin_blank_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765104 64530.5 339.144 0.0 2 0.0 279.159 1 temp/skin_blank_02.mzML2275 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013642900 1616 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765103 870372.0 248.191 6.47022 4 0.00192261 297.149 1 temp/skin_09_0_OF.mzML1616 1 CCMSLIB00006581639 2240 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76507 113398.0 343.743 0.430943 12 0.00012207 283.263 1 temp/skin_03_60_FH.mzML2240 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00005746713 1099 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765052 52337.2 171.624 0.0 4 0.0 363.18 1 temp/skin_03_0_OF.mzML1099 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00000221217 342 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76504 24962.0 52.4313 3.56456 3 0.0010376 291.086 1 temp/skin_02_360_FH.mzML342 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005738623 2655 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765029 27102.5 422.728 0.0 4 0.0 279.232 1 temp/bld_plt1_05_240_1.mzML2655 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1616 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.765025 386280.0 247.691 3.90267 4 0.00115967 297.148 1 temp/skin_03_0_FH.mzML1616 1 CCMSLIB00005738623 2675 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.765005 26028.4 427.063 0.655747 4 0.000183105 279.232 1 temp/bld_plt2_08_480_1.mzML2675 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651272 1951 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76498 65927.5 304.781 0.11907 3 3.05176e-05 256.3 1 temp/skin_10_0_FH.mzML1951 1 CCMSLIB00000567955 2379 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764977 98681.6 363.704 2.82121 9 0.000793457 281.248 1 temp/skin_03_60_UB.mzML2379 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013645344 1572 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764952 71379.1 238.279 83.5788 5 0.0151367 181.122 1 temp/skin_11_600_OF.mzML1572 1 CCMSLIB00013643520 1162 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764938 503883.0 180.491 12.445 4 0.00372314 299.164 1 temp/skin_10_480_FH.mzML1162 1 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764924 371224.0 22.304 3.65225 2 0.0010376 284.099 1 temp/skin_05_480_OF.mzML152 1 CCMSLIB00000564928 1339 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764914 22617.4 208.803 0.760403 2 0.000274658 361.201 1 temp/bld_plt1_05_1440_1.mzML1339 1 MoNA:2744321 PREDNISOLONE LC-ESI-ITFT LC-ESI-ITFT isolated MoNA MoNA [M+H]+ 361.201 0.0 1.0 C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 3.0 MONA 361.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H28O5 OIGNJSKKLXVSLS-VWUMJDOOSA-N OIGNJSKKLXVSLS Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000564928 CCMSLIB00013643520 1291 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7649 246344.0 199.824 11.6289 4 0.003479 299.164 1 temp/skin_05_60_OF.mzML1291 1 CCMSLIB00003135259 2886 ccms_peak/raw_data/diphen_calcurve_25ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764895 28744.4 430.745 6.39154 2 0.00134277 210.087 1 temp/diphen_calcurve_25ngmL_3.mzML2886 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 3049 ccms_peak/raw_data/skin_blank_11.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764893 31061.7 454.493 6.97259 2 0.00146484 210.087 1 temp/skin_blank_11.mzML3049 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1356 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764879 105876.0 208.197 3.50009 6 0.000640869 183.102 1 temp/skin_07_120_UB.mzML1356 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1601 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764864 748830.0 246.937 5.2378 4 0.0015564 297.149 1 temp/skin_07_240_FH.mzML1601 1 CCMSLIB00013651150 168 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764831 282139.0 24.537 1.06388 3 0.000228882 215.139 1 temp/skin_07_360_UB.mzML168 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013655151 419 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764799 32567.8 64.3495 2.01207 5 0.000473022 235.092 1 temp/bld_plt1_09_60_1.mzML419 1 CCMSLIB00013643520 1275 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764789 247771.0 199.941 12.139 4 0.00363159 299.164 1 temp/skin_01_720_FH.mzML1275 1 CCMSLIB00013642900 1616 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764786 742080.0 247.959 5.95671 4 0.00177002 297.149 1 temp/skin_11_360_UB.mzML1616 1 CCMSLIB00013651299 1794 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764785 287363.0 284.847 0.397822 4 0.000183105 460.27 1 temp/bld_plt1_07_1440_1.mzML1794 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013642144 155 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764765 319573.0 23.0205 7.41195 2 0.00210571 284.099 1 temp/skin_01_720_UB.mzML155 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00006675278 149 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764757 130764.0 22.2038 1.88459 2 0.000488281 259.092 1 temp/skin_02_0_FH.mzML149 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003135932 1756 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764747 54381.9 270.118 3.66676 6 0.000671387 183.102 1 temp/skin_05_360_UB.mzML1756 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1896 ccms_peak/raw_data/skin_blank_12.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764743 432028.0 282.272 0.72934 4 0.000335693 460.269 1 temp/skin_blank_12.mzML1896 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005884957 1079 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764735 66502.2 164.951 85.8425 5 0.0157166 183.102 1 temp/derm_000092386.mzML1079 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003060632 1027 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764722 34501.1 153.15 0.788184 2 0.000213623 271.032 1 temp/bld_plt1_blk_04.mzML1027 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00010108593 295 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764721 74662.0 45.2786 2.84806 3 0.000473022 166.086 1 temp/bld_plt2_trep_10_120_T1.mzML295 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005464123 707 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764712 230122.0 109.507 81.062 5 0.0137024 169.05 1 temp/skin_08_720_UB.mzML707 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010148019 1896 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764705 55048.0 294.746 1.21953 5 0.000366211 300.29 1 temp/skin_09_360_UB.mzML1896 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00003136956 2705 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764691 77804.3 432.93 3.12857 2 0.00183105 585.271 1 temp/bld_plt1_07_600_1.mzML2705 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013643520 1314 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764684 272212.0 199.285 11.8329 4 0.00354004 299.164 1 temp/skin_03_120_FH.mzML1314 1 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764681 411608.0 22.7776 3.11516 2 0.00088501 284.099 1 temp/skin_07_1440_UB.mzML154 1 CCMSLIB00013642900 1600 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764674 1107600.0 247.574 4.92969 4 0.00146484 297.149 1 temp/skin_10_240_OF.mzML1600 1 CCMSLIB00013642900 1597 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764661 694743.0 246.878 5.2378 4 0.0015564 297.149 1 temp/skin_10_240_FH.mzML1597 1 CCMSLIB00013643520 1190 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764659 590368.0 181.802 13.057 4 0.00390625 299.164 1 temp/skin_03_360_UB.mzML1190 1 CCMSLIB00003135259 2730 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764643 35272.0 428.266 7.11785 2 0.00149536 210.087 1 temp/skin_08_480_FH.mzML2730 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135796 1000 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764632 38585.6 153.52 0.788184 3 0.000213623 271.032 1 temp/bld_plt1_11_0_1.mzML1000 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679654 124 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76462 290782.0 18.3467 2.91787 4 0.000473022 162.112 1 temp/skin_01_720_UB.mzML124 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00013645245 161 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764609 249813.0 23.5754 4.08193 2 0.00115967 284.099 1 temp/skin_09_0_OF.mzML161 1 CCMSLIB00013643520 1296 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76458 253799.0 198.817 10.8129 4 0.00323486 299.165 1 temp/skin_04_600_OF.mzML1296 1 CCMSLIB00003135932 1674 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764573 53303.7 257.505 4.75012 6 0.000869751 183.102 1 temp/skin_08_720_UB.mzML1674 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2214 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764571 119567.0 343.814 0.218582 7 6.10352e-05 279.232 1 temp/skin_08_0_UB.mzML2214 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651299 1823 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764549 246174.0 284.936 0.663037 4 0.000305176 460.27 1 temp/derm_000092383.mzML1823 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013642144 157 ccms_peak/raw_data/skin_09_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764545 269306.0 23.041 7.30453 2 0.0020752 284.099 1 temp/skin_09_90_OF.mzML157 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135932 1640 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764535 96535.8 254.144 3.58342 6 0.000656128 183.102 1 temp/skin_10_600_OF.mzML1640 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1801 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764529 285520.0 284.34 0.331518 4 0.000152588 460.27 1 temp/bld_plt1_07_600_1.mzML1801 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013642900 1629 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764517 1341410.0 246.9 5.95671 4 0.00177002 297.149 1 temp/skin_09_360_FH.mzML1629 1 CCMSLIB00013643520 1288 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764501 149121.0 199.307 11.2209 5 0.00335693 299.165 1 temp/skin_02_600_UB.mzML1288 1 CCMSLIB00000567955 2132 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764492 37188.6 328.442 2.17016 9 0.000610352 281.248 1 temp/skin_07_240_FH.mzML2132 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651150 158 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764491 126914.0 23.3589 2.837 3 0.000610352 215.139 1 temp/skin_02_90_UB.mzML158 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003137228 933 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764491 271691.0 145.601 1.91417 5 0.000518799 271.032 1 temp/skin_10_120_OF.mzML933 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 1.0 144821 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) 3.0 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 CCMSLIB00005758428 482 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764483 26273.1 74.7606 2.0968 3 0.000610352 291.086 1 temp/skin_04_720_UB.mzML482 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00003136870 2169 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764481 91307.7 343.045 1.83151 9 0.000518799 283.264 1 temp/bld_plt2_02_360_1.mzML2169 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010114338 2223 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764477 43459.7 344.643 1.03546 7 0.000274658 265.253 1 temp/skin_10_480_UB.mzML2223 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013654763 1376 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764473 38642.7 214.297 1.23342 2 0.000335693 272.165 1 temp/bld_plt2_02_720_1.mzML1376 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013651150 158 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764465 195419.0 23.3593 1.7022 3 0.000366211 215.139 1 temp/skin_02_600_UB.mzML158 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013643520 1285 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764462 229833.0 199.309 11.7309 4 0.00350952 299.164 1 temp/skin_02_240_OF.mzML1285 1 CCMSLIB00013643520 1193 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764443 663816.0 181.057 13.1591 5 0.00393677 299.164 1 temp/skin_03_120_FH.mzML1193 1 CCMSLIB00000209586 968 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764439 134034.0 150.528 1.24103 6 0.000213623 172.133 1 temp/skin_10_600_FH.mzML968 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00003135259 2758 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764408 35399.3 439.943 7.40838 2 0.0015564 210.088 1 temp/bld_plt2_04_360_1.mzML2758 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136956 2737 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764394 75504.2 432.719 3.02428 2 0.00177002 585.271 1 temp/bld_plt2_08_60_1.mzML2737 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013643520 1168 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76439 364049.0 181.083 12.445 5 0.00372314 299.164 1 temp/skin_10_30_FH.mzML1168 1 CCMSLIB00013651299 1804 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764389 290278.0 284.481 0.331518 4 0.000152588 460.27 1 temp/bld_plt1_10_60_1.mzML1804 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005884957 288 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764356 91832.0 44.1643 72.1743 5 0.0132141 183.099 1 temp/skin_02_480_OF.mzML288 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2891 ccms_peak/raw_data/skin_blank_20.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764343 34501.9 428.894 7.04522 2 0.0014801 210.087 1 temp/skin_blank_20.mzML2891 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005774649 2218 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764341 62893.0 339.832 0.446841 3 0.00012207 273.185 1 temp/skin_03_360_FH.mzML2218 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00013643520 1292 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76434 229499.0 199.624 12.649 4 0.00378418 299.164 1 temp/skin_10_360_OF.mzML1292 1 CCMSLIB00013645245 157 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764329 363475.0 23.558 3.65225 2 0.0010376 284.099 1 temp/skin_01_60_OF.mzML157 1 CCMSLIB00013651299 1799 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764325 339813.0 284.352 0.596733 4 0.000274658 460.27 1 temp/bld_plt1_05_1440_1.mzML1799 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013642900 1615 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764322 825770.0 247.296 5.3405 4 0.00158691 297.149 1 temp/skin_10_360_FH.mzML1615 1 CCMSLIB00013642900 1581 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76432 411355.0 247.185 5.2378 4 0.0015564 297.149 1 temp/skin_09_60_UB.mzML1581 1 CCMSLIB00003138424 2071 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764301 24039.6 318.018 29.1846 3 0.00888062 304.3 1 temp/skin_05_1440_UB.mzML2071 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013654763 1364 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764299 41529.1 213.726 0.448516 2 0.00012207 272.165 1 temp/bld_plt2_03_720_1.mzML1364 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013642900 1604 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764262 967660.0 247.262 5.2378 4 0.0015564 297.149 1 temp/skin_07_720_OF.mzML1604 1 CCMSLIB00003137228 941 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764254 189665.0 143.945 3.15275 5 0.000854492 271.032 1 temp/skin_09_120_UB.mzML941 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 1.0 144821 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) 3.0 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 CCMSLIB00000205005 737 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764253 27796.3 112.381 0.0 3 0.0 195.088 1 temp/bld_plt2_trep_09_120_T2.mzML737 1 Massbank:BML00705 Caffeine ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 195.088 0.0 1.0 58-08-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive MASSBANK 195.088 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205005 CCMSLIB00003135259 2751 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764249 46654.7 431.77 8.20732 2 0.00172424 210.088 1 temp/skin_01_1440_UB.mzML2751 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000209584 977 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764247 313404.0 150.759 1.50697 5 0.000259399 172.133 1 temp/skin_08_720_UB.mzML977 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00010133244 144 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764223 34145.5 21.3033 0.843676 4 0.000198364 235.119 1 temp/skin_04_1440_OF.mzML144 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013642900 1590 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764222 566774.0 247.64 4.31348 4 0.00128174 297.148 1 temp/skin_02_60_OF.mzML1590 1 CCMSLIB00003135932 1376 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764221 102050.0 208.923 3.16674 6 0.000579834 183.102 1 temp/skin_11_120_UB.mzML1376 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1629 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764214 1008730.0 247.306 4.62158 4 0.00137329 297.149 1 temp/skin_11_480_OF.mzML1629 1 CCMSLIB00005464123 701 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76421 160746.0 110.942 79.5274 5 0.013443 169.049 1 temp/skin_07_30_UB.mzML701 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135932 940 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764204 82290.0 146.791 3.58342 5 0.000656128 183.102 1 temp/skin_02_60_FH.mzML940 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1313 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764202 206652.0 201.936 10.7109 4 0.00320435 299.165 1 temp/skin_09_720_FH.mzML1313 1 CCMSLIB00013651299 1796 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764201 481055.0 284.375 0.198911 4 9.15527e-05 460.27 1 temp/bld_plt1_08_240_1.mzML1796 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135259 2814 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764201 36629.8 441.592 7.6989 2 0.00161743 210.088 1 temp/bld_plt2_03_240_1.mzML2814 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006366412 349 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764198 29477.6 52.9511 13.9436 3 0.00405884 291.086 1 temp/skin_02_720_FH.mzML349 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013645344 1556 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764162 81227.7 237.482 83.7473 5 0.0151672 181.122 1 temp/skin_03_120_UB.mzML1556 1 CCMSLIB00003138424 2046 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764158 36100.1 319.517 29.9869 3 0.00912476 304.3 1 temp/skin_02_0_UB.mzML2046 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003135259 2815 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764148 32003.4 438.618 5.22944 2 0.00109863 210.087 1 temp/skin_09_600_OF.mzML2815 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136025 1974 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764131 41698.0 313.26 2.20632 3 0.000671387 304.3 1 temp/bld_plt1_02_0_1.mzML1974 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764126 398369.0 23.149 3.11516 2 0.00088501 284.099 1 temp/skin_10_600_UB.mzML155 1 CCMSLIB00013643520 1269 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764106 257452.0 199.351 11.935 4 0.00357056 299.164 1 temp/skin_09_1440_UB.mzML1269 1 CCMSLIB00003135294 1599 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764105 133768.0 243.488 3.38884 5 0.000579834 171.102 1 temp/skin_03_600_UB.mzML1599 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00013643520 1310 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764094 233125.0 199.237 12.445 4 0.00372314 299.164 1 temp/skin_11_720_UB.mzML1310 1 CCMSLIB00000567955 2839 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76408 63313.8 451.179 2.82121 6 0.000793457 281.248 1 temp/bld_plt2_03_120_1.mzML2839 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013642900 1613 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76407 620541.0 247.616 4.31348 4 0.00128174 297.148 1 temp/skin_05_240_UB.mzML1613 1 CCMSLIB00013654623 1030 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764066 36702.9 159.475 3.87815 5 0.00115967 299.027 1 temp/bld_plt1_11_90_1.mzML1030 1 CCMSLIB00006366743 488 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764052 21499.7 74.8248 12.8952 2 0.00375366 291.086 1 temp/skin_03_240_OF.mzML488 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005884957 1262 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764044 51625.9 199.59 85.9258 5 0.0157318 183.102 1 temp/derm_000092379.mzML1262 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013642900 1633 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764042 532737.0 247.593 3.79997 4 0.00112915 297.148 1 temp/skin_11_600_OF.mzML1633 1 CCMSLIB00003135259 2501 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.764035 39605.9 396.11 8.35258 2 0.00175476 210.088 1 temp/bld_plt2_11_360_1.mzML2501 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1148 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.764034 330023.0 180.837 11.5269 4 0.00344849 299.164 1 temp/skin_05_720_FH.mzML1148 1 CCMSLIB00003135259 2856 ccms_peak/raw_data/derm_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763999 38090.2 426.629 6.31891 2 0.00132751 210.087 1 temp/derm_blk_05.mzML2856 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2766 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763994 34853.6 431.654 6.46417 2 0.00135803 210.087 1 temp/skin_09_480_FH.mzML2766 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2840 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76399 32520.0 444.554 6.97259 2 0.00146484 210.087 1 temp/skin_02_0_UB.mzML2840 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 884 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76399 121848.0 135.841 3.33341 5 0.000610352 183.102 1 temp/skin_11_90_UB.mzML884 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1832 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763989 470079.0 283.356 0.0663037 4 3.05176e-05 460.27 1 temp/skin_07_60_UB.mzML1832 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000567955 1909 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763988 90416.3 291.378 2.7127 7 0.000762939 281.248 1 temp/skin_03_60_UB.mzML1909 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00004680092 1234 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763972 104864.0 191.977 2.96561 3 0.00128174 432.202 1 temp/bld_plt1_04_600_1.mzML1234 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00010114338 2246 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763965 79547.4 345.511 1.38061 8 0.000366211 265.253 1 temp/skin_05_600_OF.mzML2246 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010145118 1278 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763961 50311.5 199.814 1.66593 2 0.000488281 293.098 1 temp/bld_plt2_08_360_1.mzML1278 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013645344 1523 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76396 64798.5 237.434 84.7584 5 0.0153503 181.122 1 temp/skin_07_1440_OF.mzML1523 1 CCMSLIB00010149160 2165 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763954 58143.1 332.991 0.609876 5 0.000366211 600.469 1 temp/skin_11_360_UB.mzML2165 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135259 2793 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763944 33752.1 431.482 6.31891 2 0.00132751 210.087 1 temp/skin_05_1440_UB.mzML2793 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651275 1597 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76393 74384.8 240.921 3.53833 6 0.000640869 181.123 1 temp/skin_11_480_UB.mzML1597 1 CCMSLIB00003135932 1671 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763914 64543.5 256.581 3.58342 5 0.000656128 183.102 1 temp/skin_04_1440_UB.mzML1671 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2235 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763894 211012.0 343.747 0.218582 8 6.10352e-05 279.232 1 temp/skin_04_720_FH.mzML2235 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651299 1806 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763877 412960.0 282.37 0.795644 4 0.000366211 460.269 1 temp/derm_000092431.mzML1806 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135932 1639 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763875 68402.1 254.754 4.2501 6 0.000778198 183.102 1 temp/skin_07_600_FH.mzML1639 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010114338 2250 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763874 40764.2 346.761 1.49566 7 0.000396729 265.253 1 temp/skin_04_240_FH.mzML2250 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006553938 2314 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763867 27038.3 365.65 8.02951 4 0.0022583 281.248 1 temp/bld_plt1_02_90_1.mzML2314 1 linoleic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 281.25 280.24 1.0 O=C(O)CCCCCCCC=CCC=CCCCCC InChI=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) 1.0 Positive BMDMS-NP 281.25 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-UHFFFAOYSA-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:CCMSLIB00006553938 CCMSLIB00003138424 2033 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763837 29819.9 315.328 29.5858 3 0.00900269 304.3 1 temp/derm_000092423.mzML2033 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005884957 1087 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763821 65798.1 165.203 85.5924 5 0.0156708 183.102 1 temp/derm_000092374.mzML1087 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006684613 136 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763819 36882.1 19.922 1.44051 5 0.000518799 360.151 1 temp/skin_05_0_FH.mzML136 1 LACTULOSE ESI qTof isolated MoNA MoNA:MoNA036769 M+NH4 360.15 0.0 1.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO)O[C@](CO)([C@H]2O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1""" 3.0 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684613 CCMSLIB00005435780 200 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763817 53052.7 30.9584 3.00256 4 0.000946045 315.08 1 temp/bld_plt2_07_480_1.mzML200 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005463897 1855 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763816 50389.5 288.805 0.170833 11 6.10352e-05 357.279 1 temp/bld_plt2_trep_10_120_T2.mzML1855 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00013642900 1623 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763815 723075.0 246.149 5.5459 4 0.00164795 297.149 1 temp/skin_11_240_OF.mzML1623 1 CCMSLIB00013654623 1064 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763804 35991.5 159.411 3.36787 6 0.00100708 299.027 1 temp/bld_plt1_blk_03.mzML1064 1 CCMSLIB00013651299 1823 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763797 113519.0 282.466 0.72934 4 0.000335693 460.269 1 temp/derm_000092427.mzML1823 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013642900 1631 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763787 716818.0 248.023 5.6486 4 0.00167847 297.149 1 temp/skin_11_480_FH.mzML1631 1 CCMSLIB00003135259 2943 ccms_peak/raw_data/skin_blank_28.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763767 29908.5 441.486 7.26312 2 0.00152588 210.088 1 temp/skin_blank_28.mzML2943 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136493 192 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763766 28012.7 28.663 1.48044 5 0.000305176 206.139 1 temp/skin_01_600_FH.mzML192 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00010145118 27 ccms_peak/raw_data/bld_plt1_blk_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76376 35753.2 4.22301 0.937087 2 0.000274658 293.098 1 temp/bld_plt1_blk_02.mzML27 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006680054 1461 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763754 120732.0 224.18 1.24344 16 0.000579834 466.317 1 temp/derm_000092382.mzML1461 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038723 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680054 CCMSLIB00003135932 1763 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763724 53759.0 269.65 3.50009 6 0.000640869 183.102 1 temp/skin_04_360_OF.mzML1763 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651150 152 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763722 574677.0 22.5761 2.62423 3 0.000564575 215.139 1 temp/skin_02_720_FH.mzML152 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763722 281390.0 22.8805 2.57806 2 0.000732422 284.099 1 temp/skin_01_240_UB.mzML154 1 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763712 346073.0 22.7092 3.32999 2 0.000946045 284.099 1 temp/skin_02_120_OF.mzML153 1 CCMSLIB00003135932 872 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763697 90182.9 137.84 3.00007 5 0.000549316 183.102 1 temp/skin_08_1440_OF.mzML872 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1599 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763694 545175.0 247.565 4.82699 4 0.00143433 297.149 1 temp/skin_01_240_OF.mzML1599 1 CCMSLIB00003135932 1649 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763689 68107.2 257.373 4.2501 5 0.000778198 183.102 1 temp/skin_01_1440_UB.mzML1649 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006366247 519 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763669 26908.8 81.1211 11.5323 3 0.00335693 291.087 1 temp/skin_02_90_OF.mzML519 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366247 CCMSLIB00003135259 2666 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763648 39945.7 425.639 6.24628 2 0.00131226 210.087 1 temp/derm_000092433.mzML2666 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651299 1881 ccms_peak/raw_data/skin_blank_29.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763632 598470.0 281.448 0.861948 4 0.000396729 460.269 1 temp/skin_blank_29.mzML1881 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013643816 1172 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763613 203851.0 181.762 3.03924 5 0.000854492 281.154 1 temp/skin_04_240_FH.mzML1172 1 CCMSLIB00010137482 1718 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763609 57043.8 262.524 0.709162 5 0.00012207 172.133 1 temp/skin_04_600_UB.mzML1718 1 gabapentin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 172.133 171.126 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010137482 CCMSLIB00003060632 1012 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763603 23446.4 154.426 0.450391 2 0.00012207 271.032 1 temp/bld_plt2_trep_10_120_T3.mzML1012 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00013643520 1293 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7636 285480.0 199.224 11.8329 4 0.00354004 299.164 1 temp/skin_03_240_FH.mzML1293 1 CCMSLIB00013643520 1293 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763595 190442.0 199.4 12.853 4 0.00384521 299.164 1 temp/skin_02_360_FH.mzML1293 1 CCMSLIB00006675278 143 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763592 56428.0 21.5042 2.12016 2 0.000549316 259.093 1 temp/derm_000092376.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006679960 2553 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763591 241639.0 391.495 0.430943 10 0.00012207 283.263 1 temp/skin_03_60_OF.mzML2553 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00005738623 2213 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763585 89791.8 344.375 1.09291 7 0.000305176 279.232 1 temp/skin_02_60_OF.mzML2213 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010150329 2387 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763585 68783.3 373.171 0.0935246 3 3.05176e-05 326.305 1 temp/skin_10_0_FH.mzML2387 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150329 CCMSLIB00013651299 1802 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763575 252132.0 285.023 0.464126 4 0.000213623 460.27 1 temp/bld_plt1_01_0_1.mzML1802 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000221217 479 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763554 32956.9 75.2282 2.41132 3 0.000701904 291.086 1 temp/skin_08_480_UB.mzML479 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135932 1727 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76355 31856.3 269.599 3.58342 5 0.000656128 183.102 1 temp/skin_10_360_UB.mzML1727 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003060632 1010 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763548 30851.3 155.208 0.788184 2 0.000213623 271.032 1 temp/bld_plt1_trep_07_120_T2.mzML1010 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00013642900 1601 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763538 630286.0 246.957 4.31348 3 0.00128174 297.148 1 temp/skin_08_720_FH.mzML1601 1 CCMSLIB00010151338 2482 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763538 89901.2 382.468 0.689693 5 0.000274658 398.233 1 temp/skin_05_1440_UB.mzML2482 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00010135642 1533 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763521 97426.2 235.022 0.0 9 0.0 450.321 1 temp/derm_000092422.mzML1533 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76352 339968.0 22.7576 2.14838 2 0.000610352 284.099 1 temp/skin_01_360_FH.mzML152 1 CCMSLIB00010133244 110 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76352 550513.0 16.3318 0.584083 6 0.000137329 235.119 1 temp/skin_05_120_UB.mzML110 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00000221217 471 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763518 30988.3 74.4625 2.51616 4 0.000732422 291.086 1 temp/skin_08_0_UB.mzML471 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013642144 154 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763516 308136.0 22.7888 7.73421 2 0.00219727 284.099 1 temp/skin_09_60_FH.mzML154 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013651299 1820 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763508 191077.0 283.645 0.265215 4 0.00012207 460.27 1 temp/bld_plt2_07_720_1.mzML1820 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013645245 159 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763502 245459.0 23.3251 3.75967 2 0.00106812 284.099 1 temp/skin_11_120_FH.mzML159 1 CCMSLIB00003135932 1149 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763497 322627.0 175.65 2.91674 4 0.000534058 183.102 1 temp/skin_11_60_UB.mzML1149 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763496 422062.0 22.7538 1.93354 2 0.000549316 284.099 1 temp/skin_02_480_OF.mzML152 1 CCMSLIB00013642900 1585 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763494 1384720.0 247.636 4.92969 4 0.00146484 297.149 1 temp/skin_01_600_UB.mzML1585 1 CCMSLIB00003135932 1182 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763489 185495.0 181.321 4.08343 5 0.000747681 183.102 1 temp/skin_07_0_UB.mzML1182 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1677 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763488 40041.3 257.418 3.83343 5 0.000701904 183.102 1 temp/skin_09_90_FH.mzML1677 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642144 153 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763484 353534.0 22.7661 6.33776 2 0.00180054 284.099 1 temp/skin_08_240_OF.mzML153 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00006679626 248 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763479 41963.0 38.13 75.758 4 0.0137177 181.086 1 temp/skin_08_240_UB.mzML248 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA037224 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679626 CCMSLIB00000209586 956 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763469 114153.0 151.087 0.797808 6 0.000137329 172.133 1 temp/skin_10_60_UB.mzML956 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00005435514 1496 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763467 82417.0 233.082 1.15724 11 0.000518799 448.305 1 temp/bld_plt1_10_600_1.mzML1496 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00010114338 2237 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763465 69404.8 345.66 1.38061 7 0.000366211 265.253 1 temp/skin_07_720_OF.mzML2237 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135259 2721 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763452 37490.0 425.031 7.55364 2 0.00158691 210.088 1 temp/skin_02_90_OF.mzML2721 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1736 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76345 45052.0 269.615 3.50009 6 0.000640869 183.102 1 temp/skin_10_120_UB.mzML1736 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2167 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763441 83511.5 343.479 2.04698 8 0.000579834 283.264 1 temp/bld_plt1_05_480_1.mzML2167 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013648836 1481 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76343 137129.0 229.127 0.72359 7 0.000213623 295.227 1 temp/skin_10_30_FH.mzML1481 1 CCMSLIB00003139097 2412 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76343 55412.2 377.484 0.496604 5 0.000152588 307.263 1 temp/skin_07_30_OF.mzML2412 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 1.0 1783842 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- 3.0 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 CCMSLIB00013647456 1462 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763425 127738.0 228.834 1.75729 9 0.000518799 295.227 1 temp/skin_08_240_OF.mzML1462 1 CCMSLIB00000209584 959 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763424 155507.0 149.838 0.620517 5 0.000106812 172.133 1 temp/skin_08_360_UB.mzML959 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00003135932 967 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763417 86666.7 151.04 3.58342 5 0.000656128 183.102 1 temp/skin_02_480_UB.mzML967 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651150 169 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763409 283642.0 24.439 1.84405 3 0.000396729 215.139 1 temp/skin_07_120_UB.mzML169 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013655185 967 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763407 33063.6 147.189 2.67278 5 0.000732422 274.031 1 temp/bld_plt2_08_1440_1.mzML967 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005884957 351 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763368 96895.7 54.3681 73.4245 5 0.013443 183.099 1 temp/skin_10_600_UB.mzML351 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00000578056 1029 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763264 16353.7 159.57 80.3537 3 0.0131073 163.133 1 temp/bld_plt1_10_120_1.mzML1029 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00013643520 1155 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763244 289367.0 181.008 12.955 4 0.00387573 299.164 1 temp/skin_01_0_OF.mzML1155 1 CCMSLIB00003135932 728 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76323 244074.0 111.074 4.08343 5 0.000747681 183.102 1 temp/skin_07_360_UB.mzML728 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1575 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763227 625910.0 247.185 5.03239 4 0.00149536 297.149 1 temp/skin_01_30_OF.mzML1575 1 CCMSLIB00013643520 1279 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763213 148106.0 199.777 11.6289 4 0.003479 299.164 1 temp/skin_02_720_OF.mzML1279 1 CCMSLIB00013643520 1180 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763204 358881.0 180.853 13.2611 4 0.00396729 299.164 1 temp/skin_09_90_FH.mzML1180 1 CCMSLIB00010128712 206 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763201 137300.0 30.379 1.41097 5 0.000320435 227.103 1 temp/skin_07_360_OF.mzML206 1 Carbidopa LC-ESI Orbitrap Crude Pieter C. Dorrestein Nina Zhao M+H 227.103 226.095 1.0 28860-95-9 34359 O=C(O)[C@@](NN)(Cc1cc(O)c(O)cc1)C InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1 3.0 Positive GNPS-LIBRARY 227.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N2O4 TZFNLOMSOLWIDK-JTQLQIEISA-N TZFNLOMSOLWIDK Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128712 CCMSLIB00005884957 364 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763201 99260.9 55.0793 73.0078 5 0.0133667 183.099 1 temp/skin_05_600_UB.mzML364 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003137324 110 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7632 56220.1 16.469 1.97661 4 0.000320435 162.113 1 temp/derm_000092455.mzML110 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00013643526 155 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763187 117188.0 23.2485 1.77313 5 0.00038147 215.139 1 temp/skin_03_60_FH.mzML155 1 CCMSLIB00003135259 2839 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763165 42410.8 439.058 5.5926 2 0.00117493 210.087 1 temp/skin_03_90_OF.mzML2839 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654623 1016 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763164 39532.3 159.59 2.95964 5 0.00088501 299.027 1 temp/bld_plt1_07_1440_1.mzML1016 1 CCMSLIB00013642900 1599 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763131 719403.0 248.287 4.21078 4 0.00125122 297.148 1 temp/skin_03_0_OF.mzML1599 1 CCMSLIB00013643520 1155 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763129 266258.0 181.111 12.649 5 0.00378418 299.164 1 temp/skin_04_30_OF.mzML1155 1 CCMSLIB00013651299 1813 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763127 289003.0 284.191 0.331518 4 0.000152588 460.27 1 temp/bld_plt2_05_0_1.mzML1813 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013643520 1302 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763125 195417.0 200.315 12.037 4 0.00360107 299.164 1 temp/skin_05_720_OF.mzML1302 1 CCMSLIB00010133612 1863 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763115 98531.4 284.621 41.309 2 0.0190125 460.268 1 temp/skin_05_90_UB.mzML1863 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013651122 1952 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76311 26216.8 302.729 2.35338 6 0.000732422 311.222 1 temp/skin_08_60_OF.mzML1952 1 CCMSLIB00005884957 264 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763104 101889.0 40.1451 77.5916 6 0.0142059 183.1 1 temp/skin_04_30_UB.mzML264 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013655185 968 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763094 41670.5 147.099 2.67278 7 0.000732422 274.031 1 temp/bld_plt2_01_30_1.mzML968 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013642900 1625 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763085 875274.0 246.953 4.82699 4 0.00143433 297.149 1 temp/skin_03_360_OF.mzML1625 1 CCMSLIB00003135259 3012 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763078 28768.3 473.929 7.77153 2 0.00163269 210.088 1 temp/skin_07_90_FH.mzML3012 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010135391 176 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763067 77159.4 26.1935 0.296088 6 6.10352e-05 206.139 1 temp/skin_05_90_FH.mzML176 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00010114338 2220 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76305 63836.7 345.349 0.920407 7 0.000244141 265.253 1 temp/skin_07_1440_FH.mzML2220 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013642900 1585 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.763033 616705.0 247.123 5.95671 4 0.00177002 297.149 1 temp/skin_04_1440_OF.mzML1585 1 CCMSLIB00005464584 1329 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763023 61755.9 206.428 0.0840202 10 3.05176e-05 363.217 1 temp/bld_plt1_07_240_1.mzML1329 1 CORTISOL ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 363.217 362.209 1.0 50-23-7 [H][C@@]12CC[C@@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 1.0 Positive GNPS-MSMLS 363.217 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464584 CCMSLIB00013645362 2618 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76302 41920.8 413.863 78.4119 6 0.0148315 189.164 1 temp/bld_plt2_04_90_1.mzML2618 1 CCMSLIB00010149160 2129 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763015 43957.8 327.929 0.406584 5 0.000244141 600.468 1 temp/skin_02_360_FH.mzML2129 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010144920 1857 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763014 39683.5 284.563 0.671137 3 0.000213623 318.3 1 temp/skin_04_0_UB.mzML1857 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00013651299 1801 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76301 300891.0 282.07 0.397822 4 0.000183105 460.27 1 temp/derm_000092386.mzML1801 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010114338 2471 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763004 24749.9 391.06 0.230102 6 6.10352e-05 265.253 1 temp/bld_plt2_09_30_1.mzML2471 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010145197 2163 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.763004 110230.0 342.893 1.74595 5 0.000915527 524.372 1 temp/bld_plt1_05_480_1.mzML2163 1 Platelet activating factor ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 524.371 523.364 1.0 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 3.0 Positive MCE-DRUG 524.371 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze HVAUUPRFYPCOCA-AREMUKBSSA-N HVAUUPRFYPCOCA Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145197 CCMSLIB00013643520 1294 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76299 214734.0 200.219 12.241 4 0.00366211 299.164 1 temp/skin_01_240_OF.mzML1294 1 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76298 251899.0 23.0426 3.86709 2 0.00109863 284.099 1 temp/skin_07_60_UB.mzML155 1 CCMSLIB00013645994 1839 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762974 23669.2 286.705 0.220172 5 6.10352e-05 277.216 1 temp/skin_08_240_UB.mzML1839 1 CCMSLIB00013643520 1283 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762969 212310.0 198.975 11.935 4 0.00357056 299.164 1 temp/skin_10_0_OF.mzML1283 1 CCMSLIB00013645351 2440 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762951 21476.2 390.21 57.2012 6 0.0126495 221.154 1 temp/bld_plt2_08_09_1.mzML2440 1 CCMSLIB00013642900 1638 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762944 569417.0 247.766 4.51888 4 0.00134277 297.149 1 temp/skin_11_90_FH.mzML1638 1 CCMSLIB00010135642 1653 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762928 61727.9 261.745 0.271074 8 0.00012207 450.321 1 temp/derm_000092433.mzML1653 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00005883946 433 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762922 23927.1 67.8734 64.2798 3 0.0131836 205.084 1 temp/skin_07_120_FH.mzML433 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00010130194 463 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762915 43439.2 72.0939 0.371989 2 7.62939e-05 205.097 1 temp/bld_plt1_02_600_1.mzML463 1 DL-Tryptophan ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 205.097 204.09 1.0 NC(Cc1c[nH]c2ccccc12)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)""" QIVBCDIJIAJPQS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00010130194 CCMSLIB00013642738 2329 ccms_peak/raw_data/skin_blank_11.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762901 103750.0 346.403 4.13231 4 0.00137329 332.331 1 temp/skin_blank_11.mzML2329 1 CCMSLIB00010145118 104 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762896 121395.0 15.3872 1.77005 3 0.000518799 293.098 1 temp/bld_plt1_10_600_1.mzML104 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013646045 2521 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762887 112197.0 397.782 4.75719 10 0.00311279 654.332 1 temp/derm_000092407.mzML2521 1 CCMSLIB00013643520 1294 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76286 208089.0 199.292 11.7309 4 0.00350952 299.164 1 temp/skin_05_120_FH.mzML1294 1 CCMSLIB00005884957 339 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762842 96282.8 53.3914 72.591 5 0.0132904 183.099 1 temp/skin_08_90_FH.mzML339 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2856 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762832 43639.1 442.903 7.19048 2 0.00151062 210.088 1 temp/skin_09_360_FH.mzML2856 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435780 316 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762826 36382.4 48.5433 2.90571 4 0.000915527 315.08 1 temp/bld_plt1_05_480_1.mzML316 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013642900 1610 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762813 333200.0 246.695 5.4432 4 0.00161743 297.149 1 temp/skin_05_30_OF.mzML1610 1 CCMSLIB00013643520 1290 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762809 159413.0 199.827 10.9149 4 0.00326538 299.165 1 temp/skin_07_240_FH.mzML1290 1 CCMSLIB00003136870 2238 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762806 80476.0 344.397 0.215472 8 6.10352e-05 283.263 1 temp/skin_05_360_FH.mzML2238 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000221217 354 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762801 27073.0 54.1613 2.93552 3 0.000854492 291.086 1 temp/skin_05_90_OF.mzML354 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013642900 1623 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762778 858475.0 248.052 5.2378 4 0.0015564 297.149 1 temp/skin_03_240_OF.mzML1623 1 CCMSLIB00013645245 157 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762768 357983.0 22.9079 3.97451 2 0.00112915 284.099 1 temp/skin_08_120_OF.mzML157 1 CCMSLIB00003136870 2530 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762765 83357.6 391.424 0.323208 9 9.15527e-05 283.263 1 temp/skin_07_0_UB.mzML2530 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 2754 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762756 26580.0 437.873 0.437164 4 0.00012207 279.232 1 temp/bld_plt1_04_60_1.mzML2754 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1337 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76275 91533.8 208.322 3.33341 6 0.000610352 183.102 1 temp/skin_10_60_FH.mzML1337 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2668 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762748 33410.9 420.889 6.7547 2 0.00141907 210.087 1 temp/derm_000092417.mzML2668 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1168 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762736 413036.0 181.113 12.955 4 0.00387573 299.164 1 temp/skin_10_90_FH.mzML1168 1 CCMSLIB00003135932 1822 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762723 39795.5 285.944 4.33344 6 0.000793457 183.102 1 temp/skin_08_30_UB.mzML1822 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000209586 963 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762719 178950.0 150.934 1.77291 6 0.000305176 172.133 1 temp/skin_08_60_UB.mzML963 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00013645245 157 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762697 359847.0 23.1856 3.22258 2 0.000915527 284.099 1 temp/skin_10_360_OF.mzML157 1 CCMSLIB00013655185 997 ccms_peak/raw_data/skin_blank_03.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762693 30240.3 146.939 1.22502 6 0.000335693 274.03 1 temp/skin_blank_03.mzML997 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005738623 2123 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762683 49799.0 326.801 0.327873 6 9.15527e-05 279.232 1 temp/skin_04_1440_UB.mzML2123 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006681690 198 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762679 111083.0 29.4077 85.6938 4 0.0150909 176.118 1 temp/skin_02_600_UB.mzML198 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00005884957 346 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762677 79730.0 53.0612 72.4244 5 0.0132599 183.099 1 temp/skin_03_240_FH.mzML346 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2818 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762663 34529.8 437.625 6.46417 2 0.00135803 210.087 1 temp/skin_05_240_UB.mzML2818 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138424 2052 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762624 48337.2 315.269 29.2849 3 0.00891113 304.3 1 temp/skin_05_360_UB.mzML2052 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013651299 1833 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762605 233741.0 285.136 0.861948 4 0.000396729 460.269 1 temp/skin_08_120_FH.mzML1833 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003136870 2500 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762605 95861.6 389.396 1.18509 8 0.000335693 283.263 1 temp/skin_08_1440_FH.mzML2500 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1881 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762603 34251.1 289.743 3.91676 5 0.000717163 183.102 1 temp/skin_05_240_UB.mzML1881 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1303 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762603 179285.0 199.754 11.3229 4 0.00338745 299.165 1 temp/skin_03_360_FH.mzML1303 1 CCMSLIB00013643520 1286 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762598 155156.0 199.105 11.1189 4 0.00332642 299.165 1 temp/skin_10_240_UB.mzML1286 1 CCMSLIB00005884957 351 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762583 93305.6 54.3025 73.5912 5 0.0134735 183.099 1 temp/skin_11_60_FH.mzML351 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643520 1179 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762577 565746.0 181.511 13.2611 4 0.00396729 299.164 1 temp/skin_03_1440_OF.mzML1179 1 CCMSLIB00003134732 2371 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762567 41396.8 365.617 2.03255 3 0.000610352 300.29 1 temp/skin_03_240_FH.mzML2371 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 1.0 544310 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) 3.0 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 CCMSLIB00006679126 1206 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762554 181750.0 183.005 0.0924265 3 1.52588e-05 165.091 1 temp/skin_03_120_FH.mzML1206 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00013642900 1609 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762549 659359.0 246.3 5.5459 4 0.00164795 297.149 1 temp/skin_04_600_OF.mzML1609 1 CCMSLIB00003135932 1681 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762526 65028.1 256.325 4.41677 5 0.000808716 183.102 1 temp/skin_11_720_FH.mzML1681 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135796 1040 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762517 32791.8 154.155 0.225195 3 6.10352e-05 271.032 1 temp/bld_plt2_blk_04.mzML1040 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135259 2675 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762513 30563.4 425.04 7.11785 2 0.00149536 210.087 1 temp/bld_plt1_03_480_1.mzML2675 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 266 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762509 90508.5 40.1796 77.0082 5 0.0140991 183.1 1 temp/skin_11_90_FH.mzML266 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00000221719 95 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762504 348138.0 14.0193 0.293293 3 4.57764e-05 156.077 1 temp/bld_plt1_11_600_1.mzML95 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00013642144 155 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762493 340964.0 22.539 6.76744 2 0.00192261 284.099 1 temp/skin_09_720_OF.mzML155 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135259 2753 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762482 39144.8 427.712 7.11785 2 0.00149536 210.087 1 temp/skin_07_120_UB.mzML2753 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 292 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762479 88655.6 44.5511 73.2578 5 0.0134125 183.099 1 temp/skin_08_360_UB.mzML292 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643520 1288 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762472 158387.0 199.23 11.6289 4 0.003479 299.164 1 temp/skin_05_1440_OF.mzML1288 1 CCMSLIB00003136956 2700 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76246 70423.1 432.152 3.02428 2 0.00177002 585.271 1 temp/bld_plt2_05_120_1.mzML2700 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00004680092 1232 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762431 102085.0 191.879 3.10683 2 0.00134277 432.202 1 temp/bld_plt1_10_120_1.mzML1232 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013651299 1836 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762425 318557.0 283.748 0.663037 4 0.000305176 460.27 1 temp/skin_10_600_UB.mzML1836 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135932 1855 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762414 35057.5 289.218 3.75009 6 0.000686646 183.102 1 temp/skin_08_240_UB.mzML1855 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1166 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76241 464820.0 180.859 13.1591 4 0.00393677 299.164 1 temp/skin_04_240_FH.mzML1166 1 CCMSLIB00000578056 1087 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762396 26495.2 166.197 80.8214 4 0.0131836 163.133 1 temp/bld_plt2_11_60_1.mzML1087 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00006366412 295 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762393 23519.5 44.265 13.6291 3 0.00396729 291.086 1 temp/skin_03_600_UB.mzML295 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013646362 2466 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762383 29388.2 387.914 2.9993 7 0.000915527 305.248 1 temp/bld_plt2_trep_09_120_T3.mzML2466 1 CCMSLIB00005884957 308 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762365 116549.0 47.0248 73.5912 5 0.0134735 183.099 1 temp/skin_05_600_OF.mzML308 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006675278 144 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76236 88826.0 21.5561 1.64901 2 0.000427246 259.092 1 temp/skin_02_0_UB.mzML144 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013651299 1798 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762355 378915.0 284.788 0.397822 4 0.000183105 460.27 1 temp/bld_plt2_10_720_1.mzML1798 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005738623 2535 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762334 27396.2 405.548 0.98362 5 0.000274658 279.232 1 temp/bld_plt2_09_480_1.mzML2535 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135149 1625 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762327 78905.4 253.332 2.37094 10 0.00088501 373.274 1 temp/bld_plt2_trep_09_120_T1.mzML1625 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by amelnik M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135149 CCMSLIB00013645104 1787 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762302 45529.5 278.047 2.791 7 0.000823975 295.227 1 temp/skin_04_30_UB.mzML1787 1 CCMSLIB00004680092 1235 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762281 108514.0 192.202 3.53048 2 0.00152588 432.203 1 temp/bld_plt1_09_600_1.mzML1235 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003135932 874 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76224 95231.1 137.361 2.5834 5 0.000473022 183.101 1 temp/skin_09_1440_FH.mzML874 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1272 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762228 150425.0 199.238 12.139 4 0.00363159 299.164 1 temp/skin_04_30_OF.mzML1272 1 CCMSLIB00003137228 934 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762228 256756.0 144.92 2.70235 5 0.000732422 271.032 1 temp/skin_05_600_FH.mzML934 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 1.0 144821 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) 3.0 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 CCMSLIB00005884957 357 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762219 98900.6 54.2511 73.0911 5 0.013382 183.099 1 temp/skin_03_30_OF.mzML357 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135259 2632 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762208 29337.8 410.87 6.68207 2 0.00140381 210.087 1 temp/skin_08_120_UB.mzML2632 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1162 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762206 361439.0 181.574 12.343 4 0.00369263 299.164 1 temp/skin_02_360_OF.mzML1162 1 CCMSLIB00003135932 1880 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7622 42524.3 288.764 3.75009 5 0.000686646 183.102 1 temp/skin_04_720_FH.mzML1880 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 1780 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762168 32402.3 277.388 0.327873 5 9.15527e-05 279.232 1 temp/skin_08_240_UB.mzML1780 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005736064 2478 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762162 80739.2 392.861 2.60419 8 0.000732422 281.248 1 temp/bld_plt1_11_480_1.mzML2478 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013642900 1607 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762149 528870.0 247.557 5.2378 4 0.0015564 297.149 1 temp/skin_05_90_FH.mzML1607 1 CCMSLIB00013642900 1600 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76214 992675.0 247.466 4.92969 4 0.00146484 297.149 1 temp/skin_07_480_UB.mzML1600 1 CCMSLIB00005738623 2426 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762135 37805.5 372.098 0.0 7 0.0 279.232 1 temp/skin_03_600_FH.mzML2426 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010144920 1867 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762108 36346.5 285.309 0.57526 3 0.000183105 318.3 1 temp/skin_03_30_FH.mzML1867 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00013655185 980 ccms_peak/raw_data/skin_blank_28.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762087 42260.2 144.156 2.11595 6 0.000579834 274.031 1 temp/skin_blank_28.mzML980 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005736064 2308 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762074 59348.7 352.494 2.17016 8 0.000610352 281.248 1 temp/skin_03_600_UB.mzML2308 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013645344 1545 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762065 78920.6 236.303 84.3371 5 0.015274 181.122 1 temp/skin_03_360_FH.mzML1545 1 CCMSLIB00003135259 2552 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762055 31226.5 405.692 7.48101 2 0.00157166 210.088 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML2552 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1613 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762055 652821.0 247.861 4.62158 4 0.00137329 297.149 1 temp/skin_05_360_UB.mzML1613 1 CCMSLIB00003060632 988 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762051 32732.0 154.453 0.225195 2 6.10352e-05 271.032 1 temp/bld_plt1_03_90_1.mzML988 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00003137228 896 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762043 185797.0 141.831 3.04015 5 0.000823975 271.032 1 temp/skin_01_720_OF.mzML896 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 1.0 144821 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) 3.0 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 CCMSLIB00005746713 1107 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762033 94348.1 171.695 0.588202 4 0.000213623 363.18 1 temp/skin_10_90_FH.mzML1107 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00013651676 2204 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762023 37589.2 350.963 1.72491 6 0.00038147 221.154 1 temp/bld_plt2_04_720_1.mzML2204 1 CCMSLIB00013645245 158 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762023 375975.0 22.9238 3.54483 2 0.00100708 284.099 1 temp/skin_09_480_OF.mzML158 1 CCMSLIB00013642144 155 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762018 257020.0 22.9189 7.19711 2 0.00204468 284.099 1 temp/skin_07_90_OF.mzML155 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013642900 1634 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.762015 1020420.0 248.339 5.03239 4 0.00149536 297.149 1 temp/skin_11_0_OF.mzML1634 1 CCMSLIB00003135259 2786 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.762002 34630.5 434.948 6.31891 2 0.00132751 210.087 1 temp/skin_10_120_OF.mzML2786 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1589 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761976 618949.0 247.51 5.2378 3 0.0015564 297.149 1 temp/skin_01_360_UB.mzML1589 1 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76197 206838.0 16.2487 2.50757 2 0.000915527 365.106 1 temp/skin_04_600_FH.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005436240 106 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761969 138627.0 15.5935 0.835858 2 0.000305176 365.105 1 temp/skin_07_600_UB.mzML106 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013642900 1619 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761956 568611.0 247.896 5.75131 3 0.00170898 297.149 1 temp/skin_05_600_OF.mzML1619 1 CCMSLIB00003135259 2999 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761949 30202.9 461.61 6.46417 2 0.00135803 210.087 1 temp/derm_000092454.mzML2999 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1164 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761939 413306.0 180.394 12.649 4 0.00378418 299.164 1 temp/skin_08_480_UB.mzML1164 1 CCMSLIB00013651299 1822 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761935 358998.0 284.519 0.331518 4 0.000152588 460.27 1 temp/bld_plt1_09_360_1.mzML1822 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005877199 1239 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761925 75855.6 191.698 2.04315 2 0.000854492 418.223 1 temp/bld_plt2_03_60_1.mzML1239 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00000567923 2580 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761923 40088.5 398.483 0.976573 8 0.000274658 281.247 1 temp/skin_04_360_UB.mzML2580 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005436240 122 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761922 41681.5 18.3552 0.501515 2 0.000183105 365.105 1 temp/skin_02_360_FH.mzML122 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003136025 1996 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761919 32718.8 313.166 3.81092 3 0.00115967 304.3 1 temp/derm_000092383.mzML1996 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013642900 1597 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761906 535681.0 246.633 5.85401 3 0.0017395 297.149 1 temp/skin_02_600_UB.mzML1597 1 CCMSLIB00005746713 1117 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7619 85940.0 171.28 0.168058 4 6.10352e-05 363.18 1 temp/skin_05_30_OF.mzML1117 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00010119751 1350 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761896 77678.0 206.381 0.840202 10 0.000305176 363.217 1 temp/bld_plt2_05_90_1.mzML1350 1 Cobadex CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 363.217 0.0 1.0 CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1""" 3.0 Positive BERKELEY-LAB 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-UHFFFAOYSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010119751 CCMSLIB00013642900 1626 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761895 1380000.0 247.414 5.75131 4 0.00170898 297.149 1 temp/skin_07_360_UB.mzML1626 1 CCMSLIB00010108593 305 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761887 59965.9 47.3327 2.0212 3 0.000335693 166.086 1 temp/bld_plt2_10_240_1.mzML305 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013651299 1802 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761873 223744.0 284.309 0.72934 4 0.000335693 460.269 1 temp/bld_plt1_01_600_1.mzML1802 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005884957 348 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761871 96693.6 54.4328 72.5077 5 0.0132751 183.099 1 temp/skin_01_720_FH.mzML348 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013655185 969 ccms_peak/raw_data/derm_000092456.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761853 33026.0 145.614 2.11595 7 0.000579834 274.031 1 temp/derm_000092456.mzML969 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003137539 1215 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761852 1522590.0 184.482 10.9574 3 0.00338745 309.145 1 temp/skin_11_60_OF.mzML1215 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00013655151 424 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761845 25753.0 65.5119 1.81736 5 0.000427246 235.092 1 temp/bld_plt1_04_600_1.mzML424 1 CCMSLIB00000567955 2158 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761845 40389.6 327.376 1.84464 7 0.000518799 281.248 1 temp/skin_11_1440_UB.mzML2158 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651299 1812 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761844 523351.0 284.333 0.0 4 0.0 460.27 1 temp/bld_plt2_04_1440_1.mzML1812 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005774649 2190 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761844 97996.8 339.124 1.1171 3 0.000305176 273.185 1 temp/skin_04_0_FH.mzML2190 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00000567955 1903 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761843 78506.2 292.39 1.95315 7 0.000549316 281.248 1 temp/skin_04_60_FH.mzML1903 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005733471 2604 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761841 26278.9 415.086 1.73613 5 0.000488281 281.247 1 temp/bld_plt1_11_1440_1.mzML2604 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00010149160 2100 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761838 75843.3 326.847 0.304938 5 0.000183105 600.468 1 temp/skin_08_120_UB.mzML2100 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013651150 165 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761827 135349.0 24.1406 1.91498 3 0.000411987 215.139 1 temp/skin_04_600_UB.mzML165 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013651299 1822 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761807 392433.0 283.229 0.663037 4 0.000305176 460.27 1 temp/skin_02_360_OF.mzML1822 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761783 327380.0 22.8238 3.00774 2 0.000854492 284.099 1 temp/skin_07_720_FH.mzML156 1 CCMSLIB00005738623 2192 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761763 159714.0 343.111 0.218582 7 6.10352e-05 279.232 1 temp/skin_07_120_OF.mzML2192 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1619 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761759 1007640.0 247.406 5.2378 4 0.0015564 297.149 1 temp/skin_11_600_FH.mzML1619 1 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761754 342142.0 22.6669 3.32999 2 0.000946045 284.099 1 temp/skin_08_0_UB.mzML152 1 CCMSLIB00013651299 1817 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761748 121064.0 285.203 0.265215 4 0.00012207 460.27 1 temp/bld_plt1_04_60_1.mzML1817 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013642738 2266 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761748 78157.2 348.956 3.48951 4 0.00115967 332.331 1 temp/skin_08_600_FH.mzML2266 1 CCMSLIB00006367396 302 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761747 17725.9 45.289 13.2097 3 0.00384521 291.086 1 temp/skin_03_1440_FH.mzML302 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013643520 1274 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761744 176634.0 199.909 12.241 5 0.00366211 299.164 1 temp/skin_07_1440_FH.mzML1274 1 CCMSLIB00000424785 376 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761742 75113.3 57.2408 5.89888 2 0.00106812 181.072 1 temp/skin_03_0_FH.mzML376 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00003135932 1664 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76174 151323.0 252.728 3.33341 6 0.000610352 183.102 1 temp/skin_11_480_OF.mzML1664 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1159 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76173 294129.0 180.951 13.057 4 0.00390625 299.164 1 temp/skin_04_30_UB.mzML1159 1 CCMSLIB00013642900 1593 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761729 615956.0 246.638 5.4432 3 0.00161743 297.149 1 temp/skin_01_120_FH.mzML1593 1 CCMSLIB00005738623 2196 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761686 151254.0 344.175 0.546456 8 0.000152588 279.232 1 temp/skin_01_90_OF.mzML2196 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 1376 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761683 42526.6 212.249 0.0 2 292.091 293.098 2 temp/bld_plt2_trep_09_120_T3.mzML1376 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136870 2235 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761681 62452.1 345.448 0.969623 8 0.000274658 283.263 1 temp/skin_02_240_OF.mzML2235 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000567955 1876 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761665 109937.0 291.303 2.38718 8 0.000671387 281.248 1 temp/skin_02_480_UB.mzML1876 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651150 162 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761653 97880.9 23.7602 1.77313 3 0.00038147 215.139 1 temp/skin_09_360_UB.mzML162 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00000567955 2370 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761651 47422.6 364.676 1.51911 7 0.000427246 281.247 1 temp/skin_03_240_OF.mzML2370 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000221217 509 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761615 29467.1 78.2028 2.0968 3 0.000610352 291.086 1 temp/skin_09_360_OF.mzML509 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013643526 158 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761612 95716.8 23.45 2.2696 4 0.000488281 215.139 1 temp/skin_11_30_UB.mzML158 1 CCMSLIB00005435514 1485 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761608 71577.9 233.197 1.63375 10 0.000732422 448.305 1 temp/bld_plt2_09_480_1.mzML1485 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00013651299 1824 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761606 393038.0 284.304 0.596733 4 0.000274658 460.27 1 temp/skin_01_30_UB.mzML1824 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010145118 404 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761604 48024.9 59.9147 1.04121 2 0.000305176 293.098 1 temp/bld_plt1_blk_01.mzML404 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013651676 2210 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761583 64732.5 352.018 1.72491 6 0.00038147 221.154 1 temp/bld_plt1_03_360_1.mzML2210 1 CCMSLIB00003135932 1701 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76158 49768.7 263.358 3.58342 5 0.000656128 183.102 1 temp/skin_02_1440_OF.mzML1701 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435513 1488 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761575 124980.0 224.32 0.916216 13 0.000427246 466.316 1 temp/derm_000092450.mzML1488 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00013651150 154 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761574 192248.0 23.0441 2.12775 3 0.000457764 215.139 1 temp/skin_02_90_FH.mzML154 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005435513 1471 ccms_peak/raw_data/derm_000092429.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761572 122520.0 225.224 0.719884 14 0.000335693 466.316 1 temp/derm_000092429.mzML1471 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00013651299 1808 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761566 199360.0 284.379 0.132607 4 6.10352e-05 460.27 1 temp/bld_plt1_07_30_1.mzML1808 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013642900 1589 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76155 499492.0 247.214 4.82699 3 0.00143433 297.149 1 temp/skin_08_240_UB.mzML1589 1 CCMSLIB00000567955 2385 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761541 43881.9 364.088 1.95315 7 0.000549316 281.248 1 temp/skin_03_360_OF.mzML2385 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003134732 2344 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761537 65316.3 362.986 3.25208 3 0.000976562 300.29 1 temp/skin_10_120_FH.mzML2344 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 1.0 544310 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) 3.0 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 CCMSLIB00013643520 1292 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761523 217466.0 199.469 12.037 4 0.00360107 299.164 1 temp/skin_07_360_OF.mzML1292 1 CCMSLIB00013643520 1189 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761514 688166.0 180.835 12.751 4 0.0038147 299.164 1 temp/skin_03_720_OF.mzML1189 1 CCMSLIB00003134529 718 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761508 50968.5 107.15 0.728845 4 0.000213623 293.098 1 temp/bld_plt2_blk_03.mzML718 1 Spectral Match to Ethylenediaminetetraacetic acid from NIST14 LC-ESI qTof Isolated Data from David Relman Data deposited by fevargas M+H 293.098 0.0 1.0 60004 OC(=O)CN(CCN(CC(O)=O)CC(O)=O)CC(O)=O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-NIST14-MATCHES 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134529 CCMSLIB00013642900 1611 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761504 1103250.0 247.745 4.82699 4 0.00143433 297.149 1 temp/skin_05_600_FH.mzML1611 1 CCMSLIB00013651299 1812 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761497 234380.0 284.291 0.0 4 0.0 460.27 1 temp/bld_plt1_trep_09_120_T1.mzML1812 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013643520 1170 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76149 479264.0 180.756 12.751 4 0.0038147 299.164 1 temp/skin_02_720_FH.mzML1170 1 CCMSLIB00013643520 1154 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761482 303604.0 180.699 12.853 4 0.00384521 299.164 1 temp/skin_09_30_UB.mzML1154 1 CCMSLIB00010114338 2238 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761481 44642.5 343.316 0.460203 7 0.00012207 265.253 1 temp/skin_09_360_OF.mzML2238 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010132844 1648 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761462 111214.0 260.155 0.147321 10 6.10352e-05 414.3 1 temp/derm_000092419.mzML1648 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00005738623 1791 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761434 65392.4 277.669 0.218582 6 6.10352e-05 279.232 1 temp/skin_10_1440_FH.mzML1791 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642738 2241 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761423 76317.2 347.145 2.57122 4 0.000854492 332.331 1 temp/skin_07_0_OF.mzML2241 1 CCMSLIB00003135837 2130 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761417 160810.0 324.715 9.59265 7 0.00196838 205.195 1 temp/skin_03_600_UB.mzML2130 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1.0 515695 3.0 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00013643520 1306 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761415 219604.0 199.376 12.649 4 0.00378418 299.164 1 temp/skin_05_120_OF.mzML1306 1 CCMSLIB00013645344 1551 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761415 65141.0 237.523 83.7473 5 0.0151672 181.122 1 temp/skin_11_90_UB.mzML1551 1 CCMSLIB00003135259 2727 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761414 30488.3 427.834 7.77153 2 0.00163269 210.088 1 temp/bld_plt2_09_720_1.mzML2727 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000209584 978 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761408 139338.0 151.173 0.531872 5 9.15527e-05 172.133 1 temp/skin_03_30_OF.mzML978 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00000209584 975 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761387 440842.0 150.312 1.24103 5 0.000213623 172.133 1 temp/skin_09_720_UB.mzML975 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00013651299 1920 ccms_peak/raw_data/derm_blk_04.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761384 447562.0 283.498 0.861948 4 0.000396729 460.269 1 temp/derm_blk_04.mzML1920 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013651150 160 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761382 262367.0 23.4001 1.1348 3 0.000244141 215.139 1 temp/skin_09_360_FH.mzML160 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135932 1341 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761372 70096.9 208.745 3.50009 6 0.000640869 183.102 1 temp/skin_08_240_UB.mzML1341 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000222904 100 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761369 237513.0 14.7862 0.671856 2 0.000152588 227.114 1 temp/skin_07_480_OF.mzML100 1 Massbank:PR100073 L-Carnosine|beta-Ala-His|beta-Alanyl-L-histidine|L-Ignotine ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 227.114 0.0 1.0 305-84-0 NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1 1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 3.0 Positive MASSBANK 227.114 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222904 CCMSLIB00006679960 2471 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761347 115413.0 377.736 1.40057 9 0.000396729 283.263 1 temp/skin_05_0_FH.mzML2471 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003135932 1875 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761337 45216.0 288.174 4.41677 5 0.000808716 183.102 1 temp/skin_11_60_FH.mzML1875 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006366743 614 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761325 18756.6 97.413 12.1613 2 0.00354004 291.086 1 temp/skin_10_90_UB.mzML614 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013643520 1181 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761323 363244.0 181.183 13.8731 4 0.00415039 299.164 1 temp/skin_09_720_OF.mzML1181 1 CCMSLIB00013651299 1792 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761294 253616.0 284.979 0.530429 4 0.000244141 460.27 1 temp/bld_plt1_11_600_1.mzML1792 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013651007 1884 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761285 34313.4 292.764 1.0337 6 0.000305176 295.227 1 temp/skin_09_600_UB.mzML1884 1 CCMSLIB00000479726 197 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761281 27275.7 30.5245 54.2753 5 0.0119476 220.118 1 temp/bld_plt2_01_480_1.mzML197 1 Pantothenic acid DI-ESI Orbitrap Commercial Alexandrov Theodore Prasad M+H 220.13 219.111 1.0 79-83-4 988 """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)/t7-/m0/s1""" GHOKWGTUZJEAQD-ZETCQYMHSA-N 1.0 Positive GNPS-EMBL-MCF 220.13 UPDATE-SINGLE-ANNOTATED-GOLD Gold mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000479726 CCMSLIB00003135932 1143 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761279 197565.0 174.772 3.58342 4 0.000656128 183.102 1 temp/skin_04_600_UB.mzML1143 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136765 2206 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761275 72309.5 342.906 0.861887 9 0.000244141 283.263 1 temp/skin_07_90_UB.mzML2206 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013655151 404 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76127 30915.9 63.6097 2.46641 4 0.000579834 235.093 1 temp/bld_plt1_03_90_1.mzML404 1 CCMSLIB00013651275 1542 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761244 41443.2 240.785 1.93766 6 0.000350952 181.122 1 temp/skin_08_30_FH.mzML1542 1 CCMSLIB00013645994 1475 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761221 36305.6 229.704 0.0 6 0.0 277.216 1 temp/skin_08_60_FH.mzML1475 1 CCMSLIB00005884958 347 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761218 87361.3 54.4626 72.341 4 0.0132446 183.099 1 temp/skin_04_0_OF.mzML347 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00010145197 2146 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761204 149402.0 341.749 1.97875 5 0.0010376 524.372 1 temp/bld_plt2_10_720_1.mzML2146 1 Platelet activating factor ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 524.371 523.364 1.0 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 3.0 Positive MCE-DRUG 524.371 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze HVAUUPRFYPCOCA-AREMUKBSSA-N HVAUUPRFYPCOCA Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145197 CCMSLIB00013642900 1635 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761187 867708.0 248.346 4.31348 3 0.00128174 297.148 1 temp/skin_11_120_UB.mzML1635 1 CCMSLIB00013655185 945 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761174 45517.6 147.317 2.00459 6 0.000549316 274.031 1 temp/bld_plt1_10_0_1.mzML945 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013642900 1589 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761171 509021.0 247.33 4.92969 4 0.00146484 297.149 1 temp/skin_02_0_FH.mzML1589 1 CCMSLIB00013643520 1292 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761156 293143.0 199.455 11.7309 4 0.00350952 299.164 1 temp/skin_04_60_UB.mzML1292 1 CCMSLIB00003135932 1132 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76114 218141.0 176.973 3.91676 5 0.000717163 183.102 1 temp/skin_08_120_FH.mzML1132 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1987 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761131 39710.2 306.478 3.91676 6 0.000717163 183.102 1 temp/skin_04_720_OF.mzML1987 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642738 2269 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76112 2143260.0 352.887 2.66304 4 0.00088501 332.331 1 temp/derm_000092449.mzML2269 1 CCMSLIB00003138962 131 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761111 36892.5 19.6894 1.31415 5 0.000427246 325.112 1 temp/skin_03_60_FH.mzML131 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H-H2O 325.112 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 325.112 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:CCMSLIB00003138962 CCMSLIB00005436240 113 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76111 63749.4 16.4264 1.50454 2 0.000549316 365.106 1 temp/skin_11_120_OF.mzML113 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013655185 984 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761089 39193.8 146.829 1.67049 6 0.000457764 274.03 1 temp/bld_plt1_blk_04.mzML984 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00006119667 732 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761089 60252.7 111.721 1.95537 2 0.00038147 195.088 1 temp/skin_03_30_FH.mzML732 1 Caffeine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 195.088 0.0 1.0 Cn1cnc2c1c(=O)n(c(=O)n2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 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:CCMSLIB00006119667 CCMSLIB00013655185 975 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761084 40458.2 147.736 2.45005 7 0.000671387 274.031 1 temp/bld_plt2_05_90_1.mzML975 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00000424785 379 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761077 61421.7 57.3642 5.14045 2 0.000930786 181.072 1 temp/skin_07_360_OF.mzML379 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00003135932 1780 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76107 67222.9 270.056 4.83345 6 0.00088501 183.102 1 temp/skin_03_480_OF.mzML1780 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010114542 2693 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761069 22300.4 416.652 0.685101 4 0.000183105 267.268 1 temp/derm_000092455.mzML2693 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00010149160 2157 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761068 78745.2 330.733 1.72798 5 0.0010376 600.467 1 temp/skin_03_60_FH.mzML2157 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005733471 2350 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761055 31521.7 366.003 1.95315 5 0.000549316 281.248 1 temp/skin_02_120_FH.mzML2350 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00013643520 1186 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761052 491004.0 180.527 11.8329 5 0.00354004 299.164 1 temp/skin_11_120_FH.mzML1186 1 CCMSLIB00013642318 1465 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761041 33250.0 229.619 9.79755 7 0.00271606 277.216 1 temp/skin_01_360_FH.mzML1465 1 CCMSLIB00013642900 1607 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761041 525207.0 247.825 5.2378 3 0.0015564 297.149 1 temp/skin_08_600_FH.mzML1607 1 CCMSLIB00013643526 155 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761036 208968.0 22.8171 0.922027 4 0.000198364 215.139 1 temp/skin_09_720_FH.mzML155 1 CCMSLIB00013647456 1505 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761035 352949.0 228.83 2.58425 10 0.000762939 295.227 1 temp/skin_03_360_OF.mzML1505 1 CCMSLIB00000567955 2166 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761032 31770.1 329.211 2.17016 6 0.000610352 281.248 1 temp/skin_11_1440_OF.mzML2166 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2776 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761011 36578.0 434.838 6.7547 2 0.00141907 210.087 1 temp/skin_09_600_UB.mzML2776 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010149160 2169 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.761007 72911.0 333.051 0.711522 5 0.000427246 600.469 1 temp/skin_05_600_OF.mzML2169 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013642900 1608 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.761004 388798.0 248.961 4.82699 3 0.00143433 297.149 1 temp/skin_04_0_FH.mzML1608 1 CCMSLIB00013643520 1304 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760997 195469.0 200.553 13.057 4 0.00390625 299.164 1 temp/skin_03_1440_OF.mzML1304 1 CCMSLIB00005884957 345 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760982 89877.2 53.1746 73.1744 5 0.0133972 183.099 1 temp/skin_10_600_FH.mzML345 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003136870 2593 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760981 136598.0 413.554 1.5083 9 0.000427246 283.263 1 temp/bld_plt2_08_480_1.mzML2593 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643520 1162 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760967 405383.0 180.44 12.955 4 0.00387573 299.164 1 temp/skin_08_0_UB.mzML1162 1 CCMSLIB00013655151 413 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760951 37092.1 63.9881 2.40151 5 0.000564575 235.093 1 temp/bld_plt1_07_30_1.mzML413 1 CCMSLIB00013642738 2223 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760937 88394.1 344.868 2.66304 4 0.00088501 332.331 1 temp/skin_09_240_OF.mzML2223 1 CCMSLIB00003135932 691 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760932 157089.0 109.614 3.33341 5 0.000610352 183.102 1 temp/skin_01_30_UB.mzML691 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 706 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760921 220264.0 109.194 80.7009 5 0.0136414 169.05 1 temp/skin_08_360_FH.mzML706 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010144920 1862 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76092 35404.2 288.702 0.767014 3 0.000244141 318.301 1 temp/skin_02_120_OF.mzML1862 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00013643520 1156 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760909 453021.0 180.563 11.6289 4 0.003479 299.164 1 temp/skin_01_480_UB.mzML1156 1 CCMSLIB00013643520 1172 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760894 354792.0 181.099 12.649 4 0.00378418 299.164 1 temp/skin_05_0_UB.mzML1172 1 CCMSLIB00005883946 443 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760882 28934.3 67.9274 64.2798 3 0.0131836 205.084 1 temp/skin_09_30_FH.mzML443 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013651299 1811 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760876 265284.0 284.719 0.0 4 0.0 460.27 1 temp/bld_plt2_01_240_1.mzML1811 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013645245 153 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76087 302253.0 22.9442 3.32999 2 0.000946045 284.099 1 temp/skin_08_480_FH.mzML153 1 CCMSLIB00013651299 1834 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760865 220139.0 283.973 0.0663037 4 3.05176e-05 460.27 1 temp/bld_plt2_09_720_1.mzML1834 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005436240 104 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760865 68681.7 15.4745 1.42096 2 0.000518799 365.106 1 temp/derm_000092427.mzML104 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135259 2787 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760857 30030.2 429.515 7.40838 2 0.0015564 210.088 1 temp/skin_04_600_FH.mzML2787 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2588 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760852 39658.9 407.926 8.13469 2 0.00170898 210.088 1 temp/bld_plt2_trep_09_120_T2.mzML2588 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138424 2173 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760845 53145.3 328.026 29.3852 3 0.00894165 304.3 1 temp/skin_11_0_FH.mzML2173 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013643520 1155 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76084 218478.0 181.629 11.7309 5 0.00350952 299.164 1 temp/skin_09_60_UB.mzML1155 1 CCMSLIB00013654849 2490 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760836 57793.8 390.286 2.97741 2 0.00112915 379.238 1 temp/skin_01_1440_FH.mzML2490 1 CCMSLIB00005738623 2256 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76083 311002.0 342.828 0.218582 7 6.10352e-05 279.232 1 temp/skin_11_480_UB.mzML2256 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010125870 2631 ccms_peak/raw_data/derm_000092444.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760795 30552.2 419.689 0.799284 6 0.000213623 267.268 1 temp/derm_000092444.mzML2631 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00013643520 1175 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760788 382378.0 181.296 12.955 4 0.00387573 299.164 1 temp/skin_02_360_FH.mzML1175 1 CCMSLIB00013642900 1608 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760773 1627440.0 247.949 5.03239 3 0.00149536 297.149 1 temp/skin_09_1440_OF.mzML1608 1 CCMSLIB00013642900 1600 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760755 490353.0 247.467 3.69727 3 0.00109863 297.148 1 temp/skin_10_720_OF.mzML1600 1 CCMSLIB00006680083 1474 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76075 150598.0 226.046 0.916216 14 0.000427246 466.316 1 temp/derm_000092418.mzML1474 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038641 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680083 CCMSLIB00005738623 1813 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760749 94592.1 276.769 0.327873 5 9.15527e-05 279.232 1 temp/skin_03_360_UB.mzML1813 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651299 1826 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760746 343569.0 284.496 0.397822 4 0.000183105 460.27 1 temp/bld_plt2_trep_09_120_T3.mzML1826 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010149160 2102 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760741 78160.4 326.271 0.101646 5 6.10352e-05 600.468 1 temp/skin_08_1440_FH.mzML2102 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013642900 1575 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760724 384177.0 247.256 4.82699 3 0.00143433 297.149 1 temp/skin_01_240_FH.mzML1575 1 CCMSLIB00005738688 2750 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760714 20426.4 437.944 0.546456 4 0.000152588 279.232 1 temp/bld_plt1_05_240_1.mzML2750 1 Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1.0 463-40-1 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- 3.0 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:CCMSLIB00005738688 CCMSLIB00003135259 2658 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760697 36219.0 425.237 7.04522 2 0.0014801 210.087 1 temp/bld_plt1_11_120_1.mzML2658 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1584 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760686 451351.0 247.485 4.72429 3 0.00140381 297.149 1 temp/skin_01_720_FH.mzML1584 1 CCMSLIB00013651299 1798 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760663 303583.0 284.25 0.198911 4 9.15527e-05 460.27 1 temp/bld_plt1_10_120_1.mzML1798 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003136765 2230 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760628 137345.0 344.112 1.29283 9 0.000366211 283.263 1 temp/skin_10_720_UB.mzML2230 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013642900 1627 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760627 890392.0 247.445 4.72429 3 0.00140381 297.149 1 temp/skin_11_720_UB.mzML1627 1 CCMSLIB00013642318 1480 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760624 44323.7 228.287 9.13704 7 0.00253296 277.216 1 temp/skin_03_720_FH.mzML1480 1 CCMSLIB00006675448 397 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760623 57751.4 61.1583 0.522067 3 0.000213623 409.187 1 temp/bld_plt2_05_30_1.mzML397 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00013643520 1282 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760622 129296.0 199.608 11.935 4 0.00357056 299.164 1 temp/skin_08_60_OF.mzML1282 1 CCMSLIB00005464123 692 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760612 171301.0 110.187 79.1663 5 0.013382 169.049 1 temp/skin_09_30_UB.mzML692 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013651299 1808 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760611 248136.0 284.666 0.265215 4 0.00012207 460.27 1 temp/bld_plt1_11_90_1.mzML1808 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000567955 2363 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760593 47413.3 361.426 2.27867 6 0.000640869 281.248 1 temp/skin_03_90_FH.mzML2363 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010114338 2647 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760592 20123.4 413.771 1.15051 6 0.000305176 265.253 1 temp/skin_07_1440_FH.mzML2647 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013642900 1591 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760587 877474.0 247.181 4.72429 3 0.00140381 297.149 1 temp/skin_08_1440_UB.mzML1591 1 CCMSLIB00003135932 910 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760587 92299.7 141.851 3.50009 5 0.000640869 183.102 1 temp/skin_02_60_UB.mzML910 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1192 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760579 529627.0 181.04 12.241 5 0.00366211 299.164 1 temp/skin_11_60_OF.mzML1192 1 CCMSLIB00013642900 1626 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760564 612409.0 248.361 4.10808 4 0.0012207 297.148 1 temp/skin_03_120_OF.mzML1626 1 CCMSLIB00003135932 467 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76055 180374.0 72.8577 2.75007 5 0.00050354 183.102 1 temp/skin_01_90_FH.mzML467 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1820 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76054 183605.0 284.154 0.861948 4 0.000396729 460.269 1 temp/skin_01_600_UB.mzML1820 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013649166 2451 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760523 72753.3 372.671 2.85596 7 0.00112915 395.368 1 temp/skin_11_240_FH.mzML2451 1 CCMSLIB00013651299 1819 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76047 192065.0 284.599 0.265215 4 0.00012207 460.27 1 temp/bld_plt2_08_1440_1.mzML1819 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013643520 1167 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760464 373209.0 180.742 12.343 5 0.00369263 299.164 1 temp/skin_04_720_OF.mzML1167 1 CCMSLIB00000578056 1018 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760435 15112.6 155.856 79.9796 3 0.0130463 163.133 1 temp/bld_plt1_02_90_1.mzML1018 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00005883946 446 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760422 42937.8 68.6869 64.4286 3 0.0132141 205.084 1 temp/skin_11_480_OF.mzML446 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003136870 2200 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760417 80266.9 343.698 0.323208 8 9.15527e-05 283.263 1 temp/skin_04_0_OF.mzML2200 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760417 571105.0 16.7035 0.129796 6 3.05176e-05 235.119 1 temp/skin_04_0_UB.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135932 1634 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760412 87401.4 253.267 4.16677 6 0.000762939 183.102 1 temp/skin_07_600_OF.mzML1634 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435514 1458 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760388 261278.0 224.131 0.272292 16 0.00012207 448.306 1 temp/derm_000092427.mzML1458 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00006367396 467 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760355 33748.4 71.7106 13.2097 3 0.00384521 291.086 1 temp/skin_11_0_UB.mzML467 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013649125 1452 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760353 85765.8 219.624 0.680248 7 0.000183105 269.175 1 temp/skin_11_90_FH.mzML1452 1 CCMSLIB00013651299 1809 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760337 480852.0 283.643 0.72934 4 0.000335693 460.269 1 temp/skin_07_120_FH.mzML1809 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135259 2682 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76031 33681.6 414.807 6.68207 2 0.00140381 210.087 1 temp/derm_000092455.mzML2682 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760303 303882.0 22.7065 2.36322 2 0.000671387 284.099 1 temp/skin_01_90_UB.mzML152 1 CCMSLIB00013651150 252 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760298 129957.0 38.2346 2.41145 3 0.000518799 215.139 1 temp/skin_02_60_FH.mzML252 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013651150 159 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760293 305823.0 23.0536 1.4185 3 0.000305176 215.139 1 temp/skin_02_240_OF.mzML159 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013642900 1589 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760286 678183.0 247.776 4.62158 3 0.00137329 297.149 1 temp/skin_02_90_FH.mzML1589 1 CCMSLIB00013651299 1802 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.76028 327122.0 284.544 0.132607 4 6.10352e-05 460.27 1 temp/bld_plt1_03_360_1.mzML1802 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013642900 1637 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760274 854503.0 247.652 5.3405 3 0.00158691 297.149 1 temp/skin_01_600_OF.mzML1637 1 CCMSLIB00013650559 1844 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760267 82374.6 287.763 1.55055 7 0.000457764 295.227 1 temp/skin_10_0_UB.mzML1844 1 CCMSLIB00005738623 2224 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760254 170887.0 344.338 0.655747 8 0.000183105 279.232 1 temp/skin_04_120_FH.mzML2224 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003138424 2000 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760253 25312.5 317.841 29.9869 3 0.00912476 304.3 1 temp/bld_plt1_08_240_1.mzML2000 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013651275 1556 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760242 57962.5 238.054 2.10615 4 0.00038147 181.122 1 temp/skin_04_360_OF.mzML1556 1 CCMSLIB00010141355 2127 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760231 47075.1 327.838 1.07883 2 0.000335693 311.165 1 temp/skin_10_480_FH.mzML2127 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00013651275 1549 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760228 57470.3 239.469 2.44313 6 0.000442505 181.122 1 temp/skin_10_240_FH.mzML1549 1 CCMSLIB00010114338 2240 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760223 31600.9 346.647 1.15051 7 0.000305176 265.253 1 temp/skin_10_1440_OF.mzML2240 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135259 2740 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760221 30092.0 434.673 7.84417 2 0.00164795 210.088 1 temp/bld_plt2_09_30_1.mzML2740 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 2226 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76022 111744.0 353.461 2.17016 6 0.000610352 281.248 1 temp/bld_plt1_05_240_1.mzML2226 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643520 1164 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760213 363990.0 181.38 13.3631 4 0.0039978 299.164 1 temp/skin_02_90_UB.mzML1164 1 CCMSLIB00013651299 1821 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760209 207606.0 284.189 0.331518 4 0.000152588 460.27 1 temp/bld_plt2_05_360_1.mzML1821 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135259 2776 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760207 34528.6 431.962 7.77153 2 0.00163269 210.088 1 temp/skin_10_720_UB.mzML2776 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1333 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760203 71759.8 208.481 3.75009 6 0.000686646 183.102 1 temp/skin_02_90_FH.mzML1333 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884957 366 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760183 105408.0 54.6411 73.5078 5 0.0134583 183.099 1 temp/skin_04_90_UB.mzML366 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005884957 348 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760155 88660.9 54.028 73.4245 5 0.013443 183.099 1 temp/skin_07_600_FH.mzML348 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005436240 108 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760146 70208.1 15.872 1.92247 2 0.000701904 365.106 1 temp/skin_05_90_OF.mzML108 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00000221715 308 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76014 35146.5 46.7656 4.87947 3 0.000854492 175.119 1 temp/skin_03_480_UB.mzML308 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00013647456 1502 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760138 324148.0 229.357 2.48088 10 0.000732422 295.227 1 temp/skin_03_120_UB.mzML1502 1 CCMSLIB00013642900 1588 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760137 583445.0 247.094 5.4432 3 0.00161743 297.149 1 temp/skin_02_120_FH.mzML1588 1 CCMSLIB00013642900 1601 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760127 709266.0 246.353 5.75131 3 0.00170898 297.149 1 temp/skin_07_720_UB.mzML1601 1 CCMSLIB00003136956 2694 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760124 76492.3 432.796 2.71143 3 0.00158691 585.271 1 temp/bld_plt1_02_600_1.mzML2694 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010145118 1369 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.76012 54164.8 211.884 0.0 3 0.0 293.098 1 temp/bld_plt2_09_0_1.mzML1369 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000221217 482 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760112 39682.4 74.6579 2.83068 4 0.000823975 291.086 1 temp/skin_08_720_OF.mzML482 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013643520 1175 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760103 693200.0 181.068 13.3631 4 0.0039978 299.164 1 temp/skin_05_360_UB.mzML1175 1 CCMSLIB00013645344 1518 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760092 48461.3 235.919 85.0111 5 0.0153961 181.122 1 temp/skin_07_30_FH.mzML1518 1 CCMSLIB00005731255 1914 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760091 52685.9 292.635 1.62762 7 0.000457764 281.247 1 temp/skin_05_90_UB.mzML1914 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013642900 1598 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760086 694298.0 248.292 4.72429 3 0.00140381 297.149 1 temp/skin_09_60_OF.mzML1598 1 CCMSLIB00010145118 1761 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760086 32100.2 275.66 0.520604 2 0.000152588 293.098 1 temp/bld_plt2_01_1440_1.mzML1761 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010133244 114 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760063 321168.0 16.6593 0.259593 6 6.10352e-05 235.119 1 temp/skin_07_60_OF.mzML114 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005733471 2299 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760061 35201.0 355.023 2.38718 5 0.000671387 281.248 1 temp/skin_10_60_OF.mzML2299 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00013643520 1287 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760048 174974.0 199.34 12.955 5 0.00387573 299.164 1 temp/skin_08_30_OF.mzML1287 1 CCMSLIB00013642900 1596 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760039 1232260.0 246.726 5.3405 3 0.00158691 297.149 1 temp/skin_02_240_OF.mzML1596 1 CCMSLIB00013643520 1305 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.760031 216422.0 199.425 11.935 4 0.00357056 299.164 1 temp/skin_11_60_UB.mzML1305 1 CCMSLIB00000221217 522 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760028 31800.5 81.3579 2.41132 3 0.000701904 291.086 1 temp/skin_03_240_FH.mzML522 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003139605 357 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760027 35546.8 54.3854 1.26404 5 0.000228882 181.072 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML357 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00010114338 2666 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760014 36585.4 412.716 1.38061 6 0.000366211 265.253 1 temp/skin_04_720_UB.mzML2666 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010145118 1661 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.760001 40523.1 259.557 0.104121 2 3.05176e-05 293.098 1 temp/bld_plt2_01_1440_1.mzML1661 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013642900 1580 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759998 1432850.0 247.036 5.5459 3 0.00164795 297.149 1 temp/skin_09_1440_UB.mzML1580 1 CCMSLIB00013642323 1652 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75999 15329.2 253.406 33.7952 5 0.0093689 277.216 1 temp/skin_05_720_OF.mzML1652 1 CCMSLIB00013642900 1595 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759932 1432460.0 247.423 4.92969 3 0.00146484 297.149 1 temp/skin_10_1440_FH.mzML1595 1 CCMSLIB00013643526 165 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759931 66338.6 24.5146 1.20573 4 0.000259399 215.139 1 temp/skin_10_60_UB.mzML165 1 CCMSLIB00013651299 1789 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759908 491543.0 283.86 0.198911 4 9.15527e-05 460.27 1 temp/bld_plt2_10_30_1.mzML1789 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135259 2754 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759907 45259.6 422.702 8.06206 2 0.00169373 210.088 1 temp/skin_02_720_UB.mzML2754 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2518 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759905 96582.1 391.282 0.861887 9 0.000244141 283.263 1 temp/skin_04_480_OF.mzML2518 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643520 1274 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759903 143553.0 200.031 12.343 4 0.00369263 299.164 1 temp/skin_02_120_UB.mzML1274 1 CCMSLIB00006679654 111 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759899 989708.0 16.3875 3.48262 4 0.000564575 162.113 1 temp/skin_01_720_OF.mzML111 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037160 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679654 CCMSLIB00003136870 2594 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759889 84757.7 413.804 1.18509 9 0.000335693 283.263 1 temp/bld_plt1_08_30_1.mzML2594 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013651150 158 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759888 151128.0 23.5011 1.9859 3 0.000427246 215.139 1 temp/skin_02_120_OF.mzML158 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013647304 1748 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759882 17744.0 272.817 1.53471 6 0.000457764 298.274 1 temp/bld_plt1_09_360_1.mzML1748 1 CCMSLIB00013647776 1873 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759875 85738.8 295.259 3.79652 7 0.000976562 257.227 1 temp/bld_plt2_trep_07_120_T2.mzML1873 1 CCMSLIB00010118559 1249 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759871 131999.0 194.611 2.14031 5 0.000366211 171.102 1 temp/skin_08_1440_UB.mzML1249 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00013642900 1605 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759866 791740.0 247.539 4.10808 3 0.0012207 297.148 1 temp/skin_01_360_OF.mzML1605 1 CCMSLIB00005464198 261 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759856 50542.1 39.8411 1.17977 5 0.000213623 181.072 1 temp/skin_05_360_FH.mzML261 1 THEOBROMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 181.072 180.065 1.0 83-67-0 CN1C=NC2=C1C(=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)""" 1.0 Positive GNPS-MSMLS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464198 CCMSLIB00013643520 1159 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759799 389220.0 181.028 13.4651 4 0.00402832 299.164 1 temp/skin_02_360_UB.mzML1159 1 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759788 271115.0 23.1751 2.2558 2 0.000640869 284.099 1 temp/skin_07_600_UB.mzML156 1 CCMSLIB00013655151 420 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759773 35946.0 64.6419 2.14189 4 0.00050354 235.092 1 temp/bld_plt1_05_240_1.mzML420 1 CCMSLIB00005884957 264 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759737 96580.7 39.3905 78.0916 5 0.0142975 183.1 1 temp/skin_04_90_UB.mzML264 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013642900 1601 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759737 637151.0 247.292 3.38916 3 0.00100708 297.148 1 temp/skin_01_90_FH.mzML1601 1 CCMSLIB00003135932 1496 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759728 59015.4 233.316 3.33341 6 0.000610352 183.102 1 temp/skin_07_120_OF.mzML1496 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1843 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759728 47845.2 285.404 3.41675 5 0.00062561 183.102 1 temp/skin_10_0_OF.mzML1843 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1804 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759726 373899.0 284.259 0.265215 4 0.00012207 460.27 1 temp/bld_plt2_trep_07_120_T2.mzML1804 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135932 1713 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759714 50546.3 262.017 4.41677 5 0.000808716 183.102 1 temp/skin_02_1440_UB.mzML1713 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010150322 2366 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759702 84799.4 372.315 0.374098 7 0.00012207 326.305 1 temp/derm_000092417.mzML2366 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150322 CCMSLIB00010139970 1517 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759669 73270.4 234.478 0.506208 7 0.000244141 482.294 1 temp/derm_000092421.mzML1517 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 482.293 499.297 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" BHTRKEVKTKCXOH-LBSADWJPSA-N 3.0 Positive MCE-DRUG 482.293 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:CCMSLIB00010139970 CCMSLIB00000578056 1181 ccms_peak/raw_data/diphen_calcurve_1ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759667 66500.5 173.98 79.4183 4 0.0129547 163.133 1 temp/diphen_calcurve_1ngmL_2.mzML1181 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00003139097 2439 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759666 85966.7 379.626 0.496604 5 0.000152588 307.263 1 temp/skin_05_60_UB.mzML2439 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 1.0 1783842 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- 3.0 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 CCMSLIB00013646089 1801 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759643 44150.9 278.426 0.10337 8 3.05176e-05 295.227 1 temp/skin_02_600_UB.mzML1801 1 CCMSLIB00003139384 137 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75964 178058.0 20.1139 1.61756 9 0.000320435 198.097 1 temp/skin_08_240_UB.mzML137 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00003135932 1514 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759637 77910.6 233.838 3.50009 6 0.000640869 183.102 1 temp/skin_05_60_FH.mzML1514 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005731255 1899 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759622 53025.6 292.538 2.06165 7 0.000579834 281.248 1 temp/skin_05_240_UB.mzML1899 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135932 910 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759618 84895.3 143.058 3.08341 5 0.000564575 183.102 1 temp/skin_02_60_OF.mzML910 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1807 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759609 164075.0 285.047 0.0 4 0.0 460.27 1 temp/bld_plt1_03_90_1.mzML1807 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010143128 2593 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759601 52617.3 398.584 0.432445 4 0.00012207 282.279 1 temp/skin_11_30_UB.mzML2593 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00006680054 1453 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759581 168675.0 224.362 0.785328 16 0.000366211 466.316 1 temp/derm_000092374.mzML1453 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038723 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680054 CCMSLIB00000221670 214 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759572 147116.0 31.4349 86.387 3 0.015213 176.118 1 temp/skin_03_360_OF.mzML214 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00005746713 1100 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759568 82209.3 171.433 0.336115 4 0.00012207 363.18 1 temp/skin_10_1440_OF.mzML1100 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00013643520 1191 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759564 759532.0 180.49 12.955 4 0.00387573 299.164 1 temp/skin_11_480_OF.mzML1191 1 CCMSLIB00003135259 2763 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759555 29363.4 431.502 5.95575 2 0.00125122 210.087 1 temp/skin_05_60_UB.mzML2763 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1599 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759551 1384080.0 247.608 4.82699 3 0.00143433 297.149 1 temp/skin_02_480_UB.mzML1599 1 CCMSLIB00013649036 1491 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759506 170104.0 229.34 0.62022 9 0.000183105 295.227 1 temp/skin_05_120_FH.mzML1491 1 CCMSLIB00005738623 2367 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759504 50124.1 373.49 0.655747 7 0.000183105 279.232 1 temp/bld_plt2_08_1440_1.mzML2367 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005774649 2216 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759503 94043.5 339.906 0.335131 4 9.15527e-05 273.185 1 temp/skin_03_90_OF.mzML2216 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00013642900 1585 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759499 560225.0 247.201 4.82699 3 0.00143433 297.149 1 temp/skin_09_90_UB.mzML1585 1 CCMSLIB00003135259 2673 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759498 42967.6 422.509 6.7547 2 0.00141907 210.087 1 temp/derm_000092373.mzML2673 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1590 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759497 747348.0 248.028 4.31348 3 0.00128174 297.148 1 temp/skin_07_480_FH.mzML1590 1 CCMSLIB00013643520 1290 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759488 164454.0 199.545 12.955 5 0.00387573 299.164 1 temp/skin_10_600_UB.mzML1290 1 CCMSLIB00010114338 2528 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759486 25758.7 389.147 1.03546 6 0.000274658 265.253 1 temp/skin_03_720_UB.mzML2528 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00000209584 969 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759479 468068.0 149.459 1.41833 5 0.000244141 172.133 1 temp/skin_03_0_FH.mzML969 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00010114338 2263 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759475 55771.1 348.401 1.95586 7 0.000518799 265.252 1 temp/skin_02_720_FH.mzML2263 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135932 1751 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75947 39164.4 270.132 3.91676 6 0.000717163 183.102 1 temp/skin_05_1440_OF.mzML1751 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645245 157 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759466 328513.0 23.3445 3.43741 2 0.000976562 284.099 1 temp/skin_02_720_OF.mzML157 1 CCMSLIB00006120164 400 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759453 24797.5 60.4459 0.261401 4 4.57764e-05 175.119 1 temp/skin_05_0_FH.mzML400 1 L-(+)-Arginine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120164 CCMSLIB00013643520 1308 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759449 260870.0 198.866 12.037 4 0.00360107 299.164 1 temp/skin_11_240_UB.mzML1308 1 CCMSLIB00013654763 1459 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759445 77159.4 214.605 2.57897 2 0.000701904 272.164 1 temp/diphen_calcurve_500ngmL_2_3.mzML1459 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013642144 155 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759444 264435.0 23.2304 6.66002 2 0.00189209 284.099 1 temp/skin_01_720_FH.mzML155 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013653279 934 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759435 22136.1 141.86 5.92594 5 210.135 211.144 1 temp/bld_plt2_09_90_1.mzML934 1 related spectra of 'nortriptyline (Delta Mass:14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+2H 211.143 0.0 2.0 3.0 Positive PRIVATE-USER 211.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653279 CCMSLIB00013651299 1676 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759433 184509.0 261.668 0.663037 4 0.000305176 460.27 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML1676 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135932 1525 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759427 81521.8 233.933 3.25008 6 0.000595093 183.102 1 temp/skin_07_120_UB.mzML1525 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1597 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759417 719370.0 248.023 4.21078 3 0.00125122 297.148 1 temp/skin_10_120_UB.mzML1597 1 CCMSLIB00006367396 596 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759409 30548.3 92.1612 11.742 3 0.00341797 291.087 1 temp/skin_11_360_UB.mzML596 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003136870 2534 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759402 172566.0 389.315 0.861887 9 0.000244141 283.263 1 temp/skin_03_120_FH.mzML2534 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013642900 1597 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759394 770809.0 247.758 5.13509 3 0.00152588 297.149 1 temp/skin_07_90_UB.mzML1597 1 CCMSLIB00003135837 2096 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759383 56220.8 325.257 9.14648 5 0.00187683 205.195 1 temp/skin_03_0_OF.mzML2096 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1.0 515695 3.0 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00013642900 1612 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759378 1180880.0 247.15 5.4432 3 0.00161743 297.149 1 temp/skin_09_120_UB.mzML1612 1 CCMSLIB00013654764 1290 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759378 107992.0 200.451 6.93134 2 0.00167847 242.154 1 temp/bld_plt2_07_90_1.mzML1290 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00000567955 2342 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759374 49428.8 361.189 1.95315 8 0.000549316 281.248 1 temp/skin_04_240_FH.mzML2342 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643526 157 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759343 269149.0 23.3343 0.922027 4 0.000198364 215.139 1 temp/skin_09_30_FH.mzML157 1 CCMSLIB00010149160 2136 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759329 65293.0 329.772 2.23621 6 0.00134277 600.467 1 temp/skin_02_600_UB.mzML2136 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006121248 1316 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759304 51176.1 205.678 1.54869 2 0.000396729 256.17 1 temp/bld_plt1_11_1440_1.mzML1316 1 diphenhydramine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121248 CCMSLIB00000221217 508 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759296 36515.4 78.409 2.30648 3 0.000671387 291.086 1 temp/skin_03_120_UB.mzML508 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013655185 983 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759293 43671.1 146.208 2.33868 7 0.000640869 274.031 1 temp/bld_plt2_blk_02.mzML983 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00010152594 2151 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759279 40277.4 339.329 5.79394 2 0.00161743 279.157 1 temp/bld_plt1_10_600_1.mzML2151 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003135259 2765 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759253 37262.7 428.843 7.40838 2 0.0015564 210.088 1 temp/skin_07_360_OF.mzML2765 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1614 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759242 1134660.0 247.96 5.03239 3 0.00149536 297.149 1 temp/skin_04_720_UB.mzML1614 1 CCMSLIB00004680092 1237 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759214 132344.0 191.444 3.03622 2 0.00131226 432.202 1 temp/bld_plt2_05_120_1.mzML1237 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00010135391 491 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759206 23688.5 76.4225 0.296088 4 6.10352e-05 206.139 1 temp/skin_04_30_FH.mzML491 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00006684613 134 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759203 37316.2 19.9158 0.169471 4 6.10352e-05 360.15 1 temp/skin_08_0_OF.mzML134 1 LACTULOSE ESI qTof isolated MoNA MoNA:MoNA036769 M+NH4 360.15 0.0 1.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO)O[C@](CO)([C@H]2O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1""" 3.0 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684613 CCMSLIB00006581637 2657 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7592 55494.8 409.985 1.00641 9 0.000305176 303.232 1 temp/skin_04_1440_UB.mzML2657 1 """all-cis-5,8,11,14,17-icosapentaenoic acid""" LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 303.232 302.225 1.0 CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O """InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-""" JAZBEHYOTPTENJ-JLNKQSITSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 303.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C20H30O2 JAZBEHYOTPTENJ-JLNKQSITSA-N JAZBEHYOTPTENJ Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581637 CCMSLIB00013643520 1300 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759189 212160.0 199.75 12.241 4 0.00366211 299.164 1 temp/skin_07_120_UB.mzML1300 1 CCMSLIB00013643520 1159 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759178 480725.0 180.794 13.5671 4 0.00405884 299.164 1 temp/skin_10_720_FH.mzML1159 1 CCMSLIB00013645344 1557 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759166 85935.4 237.143 83.3261 5 0.0150909 181.122 1 temp/skin_11_30_UB.mzML1557 1 CCMSLIB00013649586 2490 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759166 120670.0 397.278 1.02606 10 0.000671387 654.332 1 temp/derm_000092433.mzML2490 1 CCMSLIB00013643520 1275 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759152 185487.0 199.349 11.8329 4 0.00354004 299.164 1 temp/skin_02_0_FH.mzML1275 1 CCMSLIB00013643520 1151 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759147 369283.0 180.548 13.3631 4 0.0039978 299.164 1 temp/skin_08_1440_OF.mzML1151 1 CCMSLIB00010133244 115 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759144 515171.0 17.0076 0.454287 6 0.000106812 235.119 1 temp/skin_03_600_FH.mzML115 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013642900 1588 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759142 805155.0 247.807 3.69727 3 0.00109863 297.148 1 temp/skin_09_30_UB.mzML1588 1 CCMSLIB00013651299 1828 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759141 292162.0 284.19 0.663037 4 0.000305176 460.27 1 temp/derm_000092421.mzML1828 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135939 3078 ccms_peak/raw_data/skin_blank_29.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75914 33584.6 462.747 2.61471 3 0.000549316 210.088 1 temp/skin_blank_29.mzML3078 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.087 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135939 CCMSLIB00013642900 1597 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759131 493025.0 249.131 4.51888 3 0.00134277 297.149 1 temp/skin_08_30_FH.mzML1597 1 CCMSLIB00013643520 1270 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759119 200465.0 199.301 11.0169 4 0.0032959 299.165 1 temp/skin_01_720_OF.mzML1270 1 CCMSLIB00000567955 1875 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759112 87144.3 290.225 2.27867 7 0.000640869 281.248 1 temp/skin_02_60_UB.mzML1875 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005731255 1868 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75911 57247.7 291.779 2.38718 8 0.000671387 281.248 1 temp/skin_04_60_OF.mzML1868 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010108593 266 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759096 85893.0 40.3368 2.57244 3 0.000427246 166.086 1 temp/bld_plt2_03_240_1.mzML266 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013654623 1039 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759093 36665.8 159.059 3.87815 5 0.00115967 299.027 1 temp/bld_plt2_09_240_1.mzML1039 1 CCMSLIB00005736064 1925 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759084 69035.0 292.807 1.3021 9 0.000366211 281.247 1 temp/skin_03_1440_FH.mzML1925 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00000221715 299 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75908 37675.4 45.6566 4.9666 4 0.000869751 175.119 1 temp/skin_11_240_OF.mzML299 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00013642318 1850 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75908 28904.8 287.767 8.80678 6 0.00244141 277.216 1 temp/skin_08_480_OF.mzML1850 1 CCMSLIB00005758428 619 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75907 39897.9 97.5818 2.41132 4 0.000701904 291.086 1 temp/skin_07_120_OF.mzML619 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00013650288 2531 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759067 60263.8 391.413 0.643767 4 0.000244141 379.238 1 temp/skin_04_720_OF.mzML2531 1 CCMSLIB00003136956 2721 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759054 59331.8 433.037 3.33714 2 0.00195312 585.271 1 temp/bld_plt1_09_1440_1.mzML2721 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759053 320504.0 16.5312 0.0648982 6 1.52588e-05 235.119 1 temp/skin_05_90_OF.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00000209586 992 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759049 225167.0 149.975 2.03884 6 0.000350952 172.133 1 temp/skin_11_240_OF.mzML992 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00013643816 1166 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759041 117344.0 182.077 2.49652 5 0.000701904 281.154 1 temp/skin_02_1440_FH.mzML1166 1 CCMSLIB00000223091 337 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759027 29250.7 52.6801 2.83068 4 0.000823975 291.086 1 temp/skin_01_720_FH.mzML337 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003135259 2742 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759023 33129.8 423.643 6.46417 2 0.00135803 210.087 1 temp/skin_03_360_FH.mzML2742 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1295 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759022 180210.0 200.282 13.1591 4 0.00393677 299.164 1 temp/skin_09_1440_OF.mzML1295 1 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75902 253983.0 23.2222 2.90032 2 0.000823975 284.099 1 temp/skin_08_720_OF.mzML155 1 CCMSLIB00013643520 1163 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.759011 367584.0 180.5 12.241 4 0.00366211 299.164 1 temp/skin_10_240_FH.mzML1163 1 CCMSLIB00003135932 1747 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759008 47969.0 272.831 3.75009 6 0.000686646 183.102 1 temp/skin_01_240_UB.mzML1747 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.759008 68053.9 15.7816 1.92247 2 0.000701904 365.106 1 temp/skin_05_120_OF.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005883630 144 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758989 71431.1 21.7705 1.44431 3 0.000244141 169.036 1 temp/bld_plt1_07_240_1.mzML144 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005464123 518 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758984 42620.7 81.5976 80.3398 5 0.0135803 169.05 1 temp/skin_01_30_UB.mzML518 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013642900 1597 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758982 621811.0 247.659 5.85401 3 0.0017395 297.149 1 temp/skin_07_600_OF.mzML1597 1 CCMSLIB00000209586 922 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75897 115212.0 140.217 1.32968 6 0.000228882 172.133 1 temp/skin_03_0_UB.mzML922 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00013645245 152 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758963 375048.0 22.3592 3.86709 2 0.00109863 284.099 1 temp/skin_09_120_UB.mzML152 1 CCMSLIB00010140012 1360 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758962 24063.9 211.484 0.890725 3 0.000244141 274.092 1 temp/bld_plt2_07_90_1.mzML1360 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00013651299 1831 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758952 316251.0 284.121 0.861948 4 0.000396729 460.269 1 temp/derm_000092380.mzML1831 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003139945 1634 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758946 67710.1 252.559 3.18851 8 0.00119019 373.274 1 temp/derm_000092447.mzML1634 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00005884958 342 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758934 85801.1 53.5598 73.7578 4 0.013504 183.1 1 temp/skin_10_1440_OF.mzML342 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00013654763 1382 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758932 30769.4 213.957 1.56981 2 0.000427246 272.165 1 temp/bld_plt1_01_720_1.mzML1382 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013654623 1037 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758918 38276.7 159.066 3.67404 5 0.00109863 299.027 1 temp/bld_plt2_trep_10_120_T1.mzML1037 1 CCMSLIB00013643520 1275 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758917 155382.0 199.657 11.1189 4 0.00332642 299.165 1 temp/skin_10_0_UB.mzML1275 1 CCMSLIB00013642900 1605 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75889 1306360.0 247.982 5.5459 3 0.00164795 297.149 1 temp/skin_08_30_OF.mzML1605 1 CCMSLIB00013643520 1288 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75889 213603.0 199.066 11.7309 4 0.00350952 299.164 1 temp/skin_05_30_UB.mzML1288 1 CCMSLIB00013643520 1180 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758885 450709.0 180.945 12.547 4 0.00375366 299.164 1 temp/skin_05_1440_FH.mzML1180 1 CCMSLIB00003135259 2785 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75888 35876.8 428.655 7.77153 2 0.00163269 210.088 1 temp/skin_11_720_FH.mzML2785 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 845 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758869 95180.1 134.502 3.83343 5 0.000701904 183.102 1 temp/skin_04_60_OF.mzML845 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1588 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758818 1130690.0 247.948 5.13509 3 0.00152588 297.149 1 temp/skin_07_1440_UB.mzML1588 1 CCMSLIB00010149160 2082 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758809 94365.1 323.029 0.101646 5 6.10352e-05 600.468 1 temp/skin_02_90_OF.mzML2082 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010150328 2417 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758799 71275.0 373.461 0.841721 5 0.000274658 326.305 1 temp/skin_01_360_OF.mzML2417 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150328 CCMSLIB00003139945 1617 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758784 54214.6 253.873 2.69797 8 0.00100708 373.274 1 temp/bld_plt2_04_360_1.mzML1617 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00013645344 1540 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758783 45041.8 238.494 83.5788 5 0.0151367 181.122 1 temp/skin_07_240_OF.mzML1540 1 CCMSLIB00010140012 1409 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758782 30461.0 219.674 1.11341 3 0.000305176 274.092 1 temp/bld_plt2_01_240_1.mzML1409 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00013643520 1276 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758745 181329.0 199.622 12.241 4 0.00366211 299.164 1 temp/skin_01_0_OF.mzML1276 1 CCMSLIB00010114338 2667 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758738 27890.3 413.498 1.95586 7 0.000518799 265.252 1 temp/skin_02_1440_OF.mzML2667 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003139251 1630 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758715 60073.1 254.081 1.96216 6 0.000732422 373.274 1 temp/derm_000092420.mzML1630 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-2H2O 373.273 408.288 1.0 81254 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 3.0 Positive GNPS-NIST14-MATCHES 373.273 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:CCMSLIB00003139251 CCMSLIB00010149160 2170 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758714 70602.9 332.498 0.101646 5 6.10352e-05 600.468 1 temp/skin_11_90_UB.mzML2170 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005884957 352 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758714 102362.0 54.0574 72.8411 5 0.0133362 183.099 1 temp/skin_01_720_UB.mzML352 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00000578056 1106 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758695 29779.9 171.626 80.1666 4 0.0130768 163.133 1 temp/bld_plt1_03_360_1.mzML1106 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00000567955 2550 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758687 41981.7 398.432 1.41061 8 0.000396729 281.247 1 temp/skin_08_1440_UB.mzML2550 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005883946 460 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758678 54258.6 70.4052 64.5774 4 0.0132446 205.084 1 temp/skin_07_120_UB.mzML460 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013642900 1627 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758665 1256290.0 250.275 4.62158 3 0.00137329 297.149 1 temp/skin_09_720_FH.mzML1627 1 CCMSLIB00005731255 2147 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758662 28382.0 334.421 2.7127 6 0.000762939 281.248 1 temp/skin_08_120_UB.mzML2147 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013642900 1587 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758602 681890.0 248.177 4.41618 3 0.00131226 297.148 1 temp/skin_01_240_UB.mzML1587 1 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758596 96398.8 15.9736 1.00303 2 0.000366211 365.105 1 temp/skin_11_90_UB.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135259 2811 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758587 34759.9 443.863 7.40838 2 0.0015564 210.088 1 temp/bld_plt2_01_30_1.mzML2811 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006679960 2223 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758577 116663.0 342.775 0.430943 11 0.00012207 283.263 1 temp/skin_09_600_OF.mzML2223 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00005884957 358 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758566 109445.0 55.0777 72.7577 5 0.0133209 183.099 1 temp/skin_05_360_FH.mzML358 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013654763 1389 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75855 41871.8 213.87 1.00916 2 0.000274658 272.165 1 temp/bld_plt2_01_30_1.mzML1389 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003135259 2783 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758498 34402.1 431.548 6.5368 2 0.00137329 210.087 1 temp/skin_04_30_FH.mzML2783 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010114338 2246 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758492 47628.8 345.529 1.84081 7 0.000488281 265.253 1 temp/skin_05_1440_UB.mzML2246 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013642900 1615 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758491 762746.0 248.676 3.90267 3 0.00115967 297.148 1 temp/skin_02_360_FH.mzML1615 1 CCMSLIB00013645344 1562 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758488 73343.7 237.556 84.0843 5 0.0152283 181.122 1 temp/skin_11_720_UB.mzML1562 1 CCMSLIB00013642323 1481 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758487 38133.7 229.001 34.896 6 0.00967407 277.216 1 temp/skin_08_0_UB.mzML1481 1 CCMSLIB00005436240 108 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758484 151552.0 16.0221 2.00606 2 0.000732422 365.106 1 temp/skin_03_90_FH.mzML108 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00000567955 2216 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758473 137641.0 353.626 3.03823 5 0.000854492 281.248 1 temp/bld_plt2_05_30_1.mzML2216 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005884957 172 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758471 76486.1 25.7854 85.009 5 0.015564 183.102 1 temp/skin_08_240_OF.mzML172 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006681219 203 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758467 289768.0 29.833 0.697071 5 0.00012207 175.119 1 temp/skin_03_240_UB.mzML203 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003137264 914 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758458 130005.0 141.418 0.515127 8 295.207 296.214 2 temp/skin_07_120_UB.mzML914 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 1.0 83905015 3.0 Positive GNPS-NIST14-MATCHES 296.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137264 CCMSLIB00010108593 259 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75842 88424.5 39.66 3.12368 3 0.000518799 166.087 1 temp/bld_plt2_09_240_1.mzML259 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013642900 1618 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758416 580506.0 248.593 5.03239 3 0.00149536 297.149 1 temp/skin_04_720_FH.mzML1618 1 CCMSLIB00013642900 1618 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758413 515447.0 247.569 5.03239 3 0.00149536 297.149 1 temp/skin_01_480_OF.mzML1618 1 CCMSLIB00013642900 1601 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758404 478744.0 246.71 5.4432 3 0.00161743 297.149 1 temp/skin_02_720_FH.mzML1601 1 CCMSLIB00010114338 2658 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758389 46923.4 414.948 1.61071 7 0.000427246 265.253 1 temp/skin_08_1440_UB.mzML2658 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005884958 297 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758387 85901.1 46.2807 72.5077 4 0.0132751 183.099 1 temp/skin_09_30_UB.mzML297 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003135932 1880 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758386 46224.5 287.399 3.75009 5 0.000686646 183.102 1 temp/skin_04_90_UB.mzML1880 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 2031 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75838 34574.3 308.368 3.75009 6 0.000686646 183.102 1 temp/skin_11_60_OF.mzML2031 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1656 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758328 62903.8 255.843 4.58345 6 0.000839233 183.102 1 temp/skin_09_480_OF.mzML1656 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 1808 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758326 35223.8 277.403 0.109291 5 3.05176e-05 279.232 1 temp/skin_09_720_OF.mzML1808 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651299 1816 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758325 330603.0 284.167 0.198911 4 9.15527e-05 460.27 1 temp/bld_plt2_02_120_1.mzML1816 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013645245 149 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75832 305163.0 22.3115 2.14838 2 0.000610352 284.099 1 temp/skin_07_30_UB.mzML149 1 CCMSLIB00010125664 2490 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758284 34303.9 388.97 2.30102 7 0.000610352 265.252 1 temp/skin_09_30_UB.mzML2490 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00006679960 2496 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758272 122662.0 389.722 1.29283 10 0.000366211 283.263 1 temp/skin_05_480_OF.mzML2496 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013643520 1298 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758266 260350.0 198.647 10.6089 4 0.00317383 299.165 1 temp/skin_04_600_FH.mzML1298 1 CCMSLIB00000209584 991 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758258 266131.0 151.325 1.50697 5 0.000259399 172.133 1 temp/skin_05_0_FH.mzML991 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00003135932 713 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75824 278603.0 110.76 3.41675 5 0.00062561 183.102 1 temp/skin_10_480_OF.mzML713 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005883630 147 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758206 36350.5 22.0158 1.80539 3 0.000305176 169.036 1 temp/bld_plt2_09_0_1.mzML147 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00013654623 1039 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758183 35533.9 159.731 3.67404 5 0.00109863 299.027 1 temp/bld_plt1_trep_10_120_T2.mzML1039 1 CCMSLIB00003140183 1313 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75818 34981.0 206.093 2.68865 6 0.000976562 363.217 1 temp/bld_plt1_03_90_1.mzML1313 1 Spectral Match to Hydrocortisone from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 363.216 0.0 1.0 50237 3.0 Positive GNPS-NIST14-MATCHES 363.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140183 CCMSLIB00000567955 1870 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758165 62394.4 290.964 2.17016 7 0.000610352 281.248 1 temp/skin_01_720_UB.mzML1870 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005758428 480 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758156 35801.1 74.1779 2.93552 4 0.000854492 291.086 1 temp/skin_03_120_OF.mzML480 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758153 325716.0 22.9557 3.54483 2 0.00100708 284.099 1 temp/skin_07_120_FH.mzML154 1 CCMSLIB00013651299 1830 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758145 375400.0 284.062 0.861948 4 0.000396729 460.269 1 temp/skin_07_90_UB.mzML1830 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006679626 224 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758139 50130.7 33.4982 1.0955 4 0.000198364 181.072 1 temp/skin_11_0_OF.mzML224 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA037224 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679626 CCMSLIB00006679139 122 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758119 33532.5 18.2031 0.86647 4 0.000152588 176.103 1 temp/derm_000092383.mzML122 1 CITRULLINE ESI Orbitrap isolated MoNA MoNA:MoNA037173 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006679139 CCMSLIB00005738623 1805 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758119 51834.8 277.885 0.109291 5 3.05176e-05 279.232 1 temp/skin_05_360_UB.mzML1805 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1164 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758106 354314.0 180.708 12.547 4 0.00375366 299.164 1 temp/skin_07_480_UB.mzML1164 1 CCMSLIB00013642144 155 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758095 262836.0 23.0104 6.5526 2 0.00186157 284.099 1 temp/skin_04_0_OF.mzML155 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013645927 1506 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758084 296494.0 229.502 0.51685 8 0.000152588 295.227 1 temp/skin_11_1440_OF.mzML1506 1 CCMSLIB00003135259 2879 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758076 30365.7 450.012 6.02839 2 0.00126648 210.087 1 temp/skin_08_480_UB.mzML2879 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651150 162 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758073 121850.0 24.0122 1.9859 3 0.000427246 215.139 1 temp/skin_09_60_FH.mzML162 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135259 2536 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758062 32514.5 404.583 7.55364 2 0.00158691 210.088 1 temp/bld_plt1_10_60_1.mzML2536 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136493 188 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75806 56765.9 27.5429 1.40641 5 0.000289917 206.139 1 temp/skin_04_240_UB.mzML188 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00013642900 1588 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.758051 840727.0 247.548 5.03239 3 0.00149536 297.149 1 temp/skin_07_120_OF.mzML1588 1 CCMSLIB00003135932 1865 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.758005 42588.2 289.748 3.50009 6 0.000640869 183.102 1 temp/skin_10_720_FH.mzML1865 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1621 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757985 582413.0 246.913 5.85401 3 0.0017395 297.149 1 temp/skin_09_30_FH.mzML1621 1 CCMSLIB00000567955 2055 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757974 19882.8 326.172 3.36375 5 0.000946045 281.248 1 temp/bld_plt2_05_120_1.mzML2055 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013642900 1585 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757968 379043.0 246.934 5.2378 3 0.0015564 297.149 1 temp/skin_02_360_UB.mzML1585 1 CCMSLIB00013642900 1641 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757957 1788660.0 247.79 4.62158 3 0.00137329 297.149 1 temp/skin_03_1440_UB.mzML1641 1 CCMSLIB00003135259 2733 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757955 29293.5 431.06 5.15681 2 0.00108337 210.087 1 temp/skin_08_1440_OF.mzML2733 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1595 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757952 774898.0 246.775 4.72429 3 0.00140381 297.149 1 temp/skin_02_60_UB.mzML1595 1 CCMSLIB00013643520 1300 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757947 160016.0 199.206 11.7309 4 0.00350952 299.164 1 temp/skin_05_30_OF.mzML1300 1 CCMSLIB00003135932 467 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757942 188839.0 72.1689 3.50009 5 0.000640869 183.102 1 temp/skin_02_600_UB.mzML467 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679126 1179 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757935 83695.8 183.282 0.27728 3 4.57764e-05 165.091 1 temp/skin_07_90_UB.mzML1179 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00006118423 737 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757934 1365400.0 114.261 80.1593 3 0.0135498 169.05 1 temp/skin_10_480_OF.mzML737 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013642900 1586 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757926 520767.0 246.677 5.2378 3 0.0015564 297.149 1 temp/skin_08_120_FH.mzML1586 1 CCMSLIB00013643520 1288 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757925 182955.0 199.609 12.751 4 0.0038147 299.164 1 temp/skin_07_480_OF.mzML1288 1 CCMSLIB00005435780 202 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757922 37838.7 30.7498 3.09942 5 0.000976562 315.08 1 temp/bld_plt2_trep_10_120_T1.mzML202 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010145118 305 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757901 41277.7 45.8272 0.416483 2 0.00012207 293.098 1 temp/bld_plt1_blk_03.mzML305 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003139085 133 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7579 44865.5 19.4886 3.13523 5 0.00112915 360.15 1 temp/skin_09_0_FH.mzML133 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00013642900 1599 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757896 578935.0 247.288 3.69727 3 0.00109863 297.148 1 temp/skin_09_240_OF.mzML1599 1 CCMSLIB00003136765 2651 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757893 51969.0 414.59 0.754151 9 0.000213623 283.263 1 temp/skin_01_480_FH.mzML2651 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005435547 1687 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757892 53899.0 269.516 1.70766 9 0.000640869 375.289 1 temp/bld_plt2_03_30_1.mzML1687 1 hyodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 375.29 392.293 1.0 83-49-8 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C 1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14?,15-,16+,17-,18+,19+,20+,21+,23?,24?/m1/s1 1.0 Positive BILELIB19 375.29 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 DGABKXLVXPYZII-SIBKNCMHSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435547 CCMSLIB00013642900 1618 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757888 533255.0 247.355 4.82699 4 0.00143433 297.149 1 temp/skin_03_90_OF.mzML1618 1 CCMSLIB00000222867 108 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757868 50051.7 16.1699 4.6091 3 0.000839233 182.081 1 temp/derm_000092386.mzML108 1 Massbank:PR100036 L-Tyrosine|L-Tyr|(-)-alpha-Amino-p-hydroxyhydrocinnamic acid|4-Hydroxyphenylalanine|L-2-Amino-3-p-hydroxyphenylpropanoic acid|(S)-2-Amino-3-(4-hydroxyphenyl)propionic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 182.082 0.0 1.0 60-18-4 OC(=O)C(N)Cc(c1)ccc(O)c1 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)/t8-/m0/s1 3.0 Positive MASSBANK 182.082 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:CCMSLIB00000222867 CCMSLIB00013651299 1829 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757858 233996.0 284.287 0.0 4 0.0 460.27 1 temp/bld_plt2_trep_10_120_T2.mzML1829 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013655113 1336 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757856 43059.7 203.676 2.79025 3 0.000854492 306.243 1 temp/derm_000092448.mzML1336 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 1.0 3.0 Positive PRIVATE-USER 306.242 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655113 CCMSLIB00003136765 2234 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757846 118173.0 344.125 0.646415 9 0.000183105 283.263 1 temp/skin_11_360_UB.mzML2234 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010135641 1646 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757844 33911.3 259.204 0.813221 6 0.000366211 450.322 1 temp/bld_plt2_05_120_1.mzML1646 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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:CCMSLIB00010135641 CCMSLIB00003135932 1645 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757809 132460.0 253.648 3.41675 6 0.00062561 183.102 1 temp/skin_07_720_OF.mzML1645 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003139994 98 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757788 114222.0 14.5317 21.8721 4 0.00398254 182.079 1 temp/bld_plt1_07_600_1.mzML98 1 Spectral Match to L-Tyrosine from NIST14 ESI HCD Isolated Data from Karin Data deposited by aaksenov M+H 182.083 0.0 1.0 60184 3.0 Positive GNPS-NIST14-MATCHES 182.083 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139994 CCMSLIB00000578056 1036 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757775 24619.7 159.69 79.6054 4 0.0129852 163.133 1 temp/bld_plt1_05_240_1.mzML1036 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00013643520 1293 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757774 164069.0 199.265 11.0169 5 0.0032959 299.165 1 temp/skin_09_60_FH.mzML1293 1 CCMSLIB00003135259 2815 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757759 38070.2 443.831 7.19048 2 0.00151062 210.088 1 temp/bld_plt2_trep_10_120_T3.mzML2815 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1595 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757755 905160.0 247.336 5.13509 3 0.00152588 297.149 1 temp/skin_10_60_FH.mzML1595 1 CCMSLIB00005774649 2201 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757755 58768.6 339.968 0.335131 2 9.15527e-05 273.185 1 temp/skin_04_30_FH.mzML2201 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00013642900 1603 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757749 603519.0 247.78 4.21078 3 0.00125122 297.148 1 temp/skin_04_240_OF.mzML1603 1 CCMSLIB00003138966 1242 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757749 97782.0 195.053 2.40785 5 0.000411987 171.102 1 temp/skin_01_600_UB.mzML1242 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00010133244 114 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757738 374842.0 16.9023 0.194694 6 4.57764e-05 235.119 1 temp/skin_11_240_OF.mzML114 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013651299 1829 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757736 247899.0 284.805 0.0663037 4 3.05176e-05 460.27 1 temp/bld_plt2_03_240_1.mzML1829 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013643526 162 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757733 104697.0 24.2356 1.4185 4 0.000305176 215.139 1 temp/skin_10_600_UB.mzML162 1 CCMSLIB00006675278 147 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757723 80698.0 21.965 1.53123 3 0.000396729 259.092 1 temp/skin_02_90_FH.mzML147 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005738623 2479 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757722 23200.2 388.469 0.218582 4 6.10352e-05 279.232 1 temp/skin_07_1440_UB.mzML2479 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651299 1831 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757712 223701.0 283.574 0.0663037 4 3.05176e-05 460.27 1 temp/bld_plt2_trep_10_120_T1.mzML1831 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006709940 1965 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757711 63850.6 308.537 2.41043 2 0.000701904 291.196 1 temp/bld_plt2_trep_09_120_T2.mzML1965 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00013642900 1625 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757705 930372.0 247.745 5.75131 3 0.00170898 297.149 1 temp/skin_11_720_FH.mzML1625 1 CCMSLIB00013643520 1166 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757699 302258.0 180.857 13.1591 4 0.00393677 299.164 1 temp/skin_07_240_OF.mzML1166 1 CCMSLIB00000221217 503 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757699 30754.8 77.3565 1.78228 3 0.000518799 291.086 1 temp/skin_07_360_OF.mzML503 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013642900 1608 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757694 598876.0 248.076 5.3405 3 0.00158691 297.149 1 temp/skin_05_60_OF.mzML1608 1 CCMSLIB00013655185 976 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757692 35945.0 145.907 2.33868 6 0.000640869 274.031 1 temp/derm_000092378.mzML976 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135259 2663 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757677 31615.1 426.682 7.77153 2 0.00163269 210.088 1 temp/bld_plt2_03_30_1.mzML2663 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1299 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757672 196152.0 199.789 12.547 4 0.00375366 299.164 1 temp/skin_10_480_OF.mzML1299 1 CCMSLIB00006679470 143 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757645 34904.0 21.3256 2.05523 4 0.000396729 193.034 1 temp/skin_01_60_UB.mzML143 1 CITRIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037043 M+H 193.034 0.0 1.0 C(C(=O)O)C(CC(=O)O)(C(=O)O)O """InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)""" 3.0 positive MONA 193.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N KRKNYBCHXYNGOX Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679470 CCMSLIB00013651299 1826 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757632 181421.0 283.985 0.198911 4 9.15527e-05 460.27 1 temp/bld_plt2_09_240_1.mzML1826 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005726714 1076 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757624 14503.6 167.296 2.08879 2 0.00050354 241.068 1 temp/bld_plt1_10_60_1.mzML1076 1 Massbank: Triacetin|2,3-diacetyloxypropyl acetate ESI Hybrid FT Isolated Massbank Massbank M+Na 241.068 0.0 1.0 103-27-5 CC(=O)OCC(COC(C)=O)OC(C)=O 1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 3.0 Positive MASSBANK 241.068 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H14O6 URAYPUMNDPQOKB-UHFFFAOYSA-N URAYPUMNDPQOKB Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Glycerolipids Triacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726714 CCMSLIB00003136870 2445 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757624 65336.7 374.955 0.215472 8 6.10352e-05 283.263 1 temp/skin_02_1440_UB.mzML2445 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1980 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757623 40936.6 306.135 3.58342 6 182.095 183.102 2 temp/skin_04_120_FH.mzML1980 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655185 955 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757622 42091.0 146.976 2.78415 7 0.000762939 274.031 1 temp/bld_plt2_08_0_1.mzML955 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135932 1336 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757609 79344.1 208.331 2.91674 6 0.000534058 183.102 1 temp/skin_02_60_OF.mzML1336 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1170 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757597 564096.0 180.923 12.343 4 0.00369263 299.164 1 temp/skin_04_720_UB.mzML1170 1 CCMSLIB00013642900 1594 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757595 1104760.0 247.741 5.3405 3 0.00158691 297.149 1 temp/skin_01_720_UB.mzML1594 1 CCMSLIB00003139005 230 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757594 52139.9 34.1003 1.26404 4 0.000228882 181.072 1 temp/skin_05_600_FH.mzML230 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00003138962 135 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757588 34378.7 19.8656 2.3467 5 0.000762939 325.113 1 temp/skin_01_360_UB.mzML135 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+H-H2O 325.112 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 325.112 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:CCMSLIB00003138962 CCMSLIB00010125664 2262 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757573 87159.6 345.359 1.26556 8 0.000335693 265.253 1 temp/skin_03_90_UB.mzML2262 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00005731255 2473 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75756 77508.3 393.056 2.7127 9 0.000762939 281.248 1 temp/bld_plt1_10_120_1.mzML2473 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013643520 1175 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757531 478445.0 180.714 11.935 4 0.00357056 299.164 1 temp/skin_09_720_UB.mzML1175 1 CCMSLIB00013651150 159 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757529 110047.0 23.4295 1.77313 3 0.00038147 215.139 1 temp/skin_09_120_UB.mzML159 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013643520 1167 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757524 255339.0 181.366 13.057 4 0.00390625 299.164 1 temp/skin_04_0_FH.mzML1167 1 CCMSLIB00005774649 2176 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757523 86445.8 338.295 0.11171 3 3.05176e-05 273.185 1 temp/skin_07_600_OF.mzML2176 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00013642144 156 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757513 257687.0 22.9991 7.08969 2 0.00201416 284.099 1 temp/skin_07_720_OF.mzML156 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00003135259 2850 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757492 26321.4 445.275 6.39154 2 0.00134277 210.087 1 temp/skin_08_1440_FH.mzML2850 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1161 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757482 299190.0 181.465 12.853 5 0.00384521 299.164 1 temp/skin_08_120_FH.mzML1161 1 CCMSLIB00013645344 1517 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757482 49098.1 237.124 84.1686 5 0.0152435 181.122 1 temp/skin_07_1440_UB.mzML1517 1 CCMSLIB00006367888 312 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757459 21300.0 47.7655 11.8468 2 0.00344849 291.087 1 temp/skin_04_600_FH.mzML312 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367888 CCMSLIB00010118559 1250 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757457 153023.0 194.919 2.14031 5 0.000366211 171.102 1 temp/skin_08_120_OF.mzML1250 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00003138556 2345 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757456 28539.8 364.076 2.33743 3 0.000701904 300.29 1 temp/skin_07_360_FH.mzML2345 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00000424785 300 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757453 38002.8 45.5495 5.39326 2 0.000976562 181.072 1 temp/bld_plt1_03_360_1.mzML300 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00005464123 685 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757451 266708.0 106.312 80.4301 5 0.0135956 169.05 1 temp/skin_05_1440_OF.mzML685 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010114338 2670 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757451 39232.3 413.029 1.38061 7 0.000366211 265.253 1 temp/skin_05_600_FH.mzML2670 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013643520 1182 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757448 468953.0 181.055 12.955 4 0.00387573 299.164 1 temp/skin_03_60_FH.mzML1182 1 CCMSLIB00013642900 1582 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757435 509333.0 247.336 5.03239 3 0.00149536 297.149 1 temp/skin_01_90_OF.mzML1582 1 CCMSLIB00006678577 178 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757432 32987.7 27.3723 0.0747529 3 1.52588e-05 204.123 1 temp/bld_plt1_11_90_1.mzML178 1 ACETYL-CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA037081 M+H 204.123 0.0 1.0 CC(=O)O[C@H](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/t8-/m1/s1""" 3.0 positive MONA 204.123 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RDHQFKQIGNGIED-MRVPVSSYSA-N RDHQFKQIGNGIED Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006678577 CCMSLIB00013645362 2596 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757432 40088.9 412.813 78.1699 6 0.0147858 189.164 1 temp/bld_plt1_04_60_1.mzML2596 1 CCMSLIB00003135932 885 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757429 101594.0 137.201 3.25008 5 0.000595093 183.102 1 temp/skin_04_720_FH.mzML885 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2846 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757424 32987.5 447.249 7.04522 2 0.0014801 210.087 1 temp/skin_01_30_OF.mzML2846 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2271 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757417 159606.0 343.653 0.327873 8 9.15527e-05 279.232 1 temp/skin_11_90_FH.mzML2271 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679960 2179 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757414 67741.5 343.583 1.40057 9 0.000396729 283.263 1 temp/bld_plt2_03_60_1.mzML2179 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013642900 1611 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757413 1202260.0 247.007 4.31348 3 0.00128174 297.148 1 temp/skin_10_480_OF.mzML1611 1 CCMSLIB00013642900 1608 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757411 785280.0 247.737 4.51888 3 0.00134277 297.149 1 temp/skin_01_120_OF.mzML1608 1 CCMSLIB00003137444 2129 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757406 147126.0 324.059 0.446174 7 9.15527e-05 205.195 1 temp/skin_03_0_UB.mzML2129 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 1.0 515695 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 3.0 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 CCMSLIB00005738623 2254 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757403 172580.0 344.168 1.09291 7 0.000305176 279.232 1 temp/skin_11_120_OF.mzML2254 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 841 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7574 100774.0 134.479 2.91674 5 0.000534058 183.102 1 temp/skin_08_90_FH.mzML841 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1266 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757372 154759.0 199.784 11.0169 4 0.0032959 299.165 1 temp/skin_01_60_UB.mzML1266 1 CCMSLIB00006679126 1166 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757361 116615.0 183.002 0.27728 3 4.57764e-05 165.091 1 temp/skin_10_360_UB.mzML1166 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00013645245 155 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75733 230030.0 22.8997 3.54483 2 0.00100708 284.099 1 temp/skin_01_480_FH.mzML155 1 CCMSLIB00013651299 1829 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75733 318854.0 284.014 0.198911 4 9.15527e-05 460.27 1 temp/skin_07_30_FH.mzML1829 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013651299 1811 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757321 298342.0 284.281 0.0663037 4 3.05176e-05 460.27 1 temp/bld_plt2_03_120_1.mzML1811 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013642900 1599 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757307 691666.0 247.31 4.82699 3 0.00143433 297.149 1 temp/skin_07_720_FH.mzML1599 1 CCMSLIB00013643520 1153 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757298 260997.0 180.463 12.241 4 0.00366211 299.164 1 temp/skin_09_0_UB.mzML1153 1 CCMSLIB00013645245 148 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757281 381402.0 21.8167 3.11516 2 0.00088501 284.099 1 temp/skin_05_30_OF.mzML148 1 CCMSLIB00003135932 1378 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75728 98891.4 208.154 3.41675 6 0.00062561 183.102 1 temp/skin_11_30_OF.mzML1378 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1598 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757279 781766.0 247.704 5.2378 3 0.0015564 297.149 1 temp/skin_08_60_OF.mzML1598 1 CCMSLIB00006681219 304 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757271 38481.3 46.1098 0.871338 4 0.000152588 175.119 1 temp/skin_11_60_OF.mzML304 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00000221217 339 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757262 32743.2 51.9713 2.41132 3 0.000701904 291.086 1 temp/skin_10_30_UB.mzML339 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006581639 2182 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757253 87155.5 343.658 1.93925 12 0.000549316 283.264 1 temp/bld_plt2_03_1440_1.mzML2182 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00005733471 2387 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757245 38579.2 364.346 1.84464 5 0.000518799 281.248 1 temp/skin_05_240_OF.mzML2387 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00013643520 1170 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757233 463043.0 180.691 12.649 4 0.00378418 299.164 1 temp/skin_04_720_FH.mzML1170 1 CCMSLIB00003135368 509 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75723 29097.3 79.6398 0.629043 4 0.000183105 291.086 1 temp/skin_10_240_FH.mzML509 1 Spectral Match to (+)-Catechin from NIST14 ESI qTof Isolated Data from Tie-Jun Ling Data deposited by TJLing M+H 291.086 290.079 1.0 154234 C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135368 CCMSLIB00013642900 1625 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757223 1454120.0 247.997 4.92969 3 0.00146484 297.149 1 temp/skin_11_600_UB.mzML1625 1 CCMSLIB00013651299 1816 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757185 236843.0 281.968 0.795644 4 0.000366211 460.269 1 temp/derm_000092415.mzML1816 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013642900 1596 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757166 587632.0 248.857 4.21078 3 0.00125122 297.148 1 temp/skin_10_360_UB.mzML1596 1 CCMSLIB00003135932 2009 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757163 50976.2 307.172 3.00007 6 0.000549316 183.102 1 temp/skin_03_30_FH.mzML2009 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2231 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757159 85443.5 343.5 0.98362 7 0.000274658 279.232 1 temp/skin_01_120_OF.mzML2231 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2480 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75715 41073.3 396.97 8.27995 2 0.0017395 210.088 1 temp/bld_plt2_10_30_1.mzML2480 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 350 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757149 104758.0 54.615 72.7577 5 0.0133209 183.099 1 temp/skin_02_60_OF.mzML350 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651150 231 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757149 187567.0 34.5472 1.84405 3 0.000396729 215.139 1 temp/skin_08_360_FH.mzML231 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013642900 1590 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757125 432949.0 248.137 4.72429 3 0.00140381 297.149 1 temp/skin_07_30_OF.mzML1590 1 CCMSLIB00013643520 1285 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757121 162430.0 199.529 11.7309 4 0.00350952 299.164 1 temp/skin_01_120_FH.mzML1285 1 CCMSLIB00013655151 321 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757097 33547.1 50.1018 2.59622 6 0.000610352 235.093 1 temp/bld_plt2_02_720_1.mzML321 1 CCMSLIB00013642900 1604 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757084 603032.0 247.527 4.51888 3 0.00134277 297.149 1 temp/skin_04_480_OF.mzML1604 1 CCMSLIB00003135932 1796 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757081 41396.2 277.998 4.66678 6 0.000854492 183.102 1 temp/skin_10_60_OF.mzML1796 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1167 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75708 496275.0 181.105 13.8731 4 0.00415039 299.164 1 temp/skin_04_240_OF.mzML1167 1 CCMSLIB00013651299 1811 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757066 384818.0 284.341 1.25977 4 0.000579834 460.27 1 temp/bld_plt2_11_60_1.mzML1811 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013645245 159 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.757066 156808.0 23.5551 3.54483 2 0.00100708 284.099 1 temp/skin_01_30_UB.mzML159 1 CCMSLIB00003135932 1775 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757033 58943.0 269.148 4.41677 6 0.000808716 183.102 1 temp/skin_11_30_OF.mzML1775 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679126 1179 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75703 122442.0 183.109 0.27728 3 4.57764e-05 165.091 1 temp/skin_07_480_UB.mzML1179 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00006679126 1181 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75703 122950.0 183.453 0.369706 3 6.10352e-05 165.091 1 temp/skin_10_720_OF.mzML1181 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00003135259 2717 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757025 41245.8 425.736 7.33575 2 0.00154114 210.088 1 temp/skin_08_0_UB.mzML2717 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006679126 1182 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757022 149003.0 183.287 0.0924265 3 1.52588e-05 165.091 1 temp/skin_07_360_FH.mzML1182 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00005464123 703 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.757011 441067.0 107.778 79.5274 5 0.013443 169.049 1 temp/skin_11_30_UB.mzML703 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013643520 1305 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756997 205767.0 200.011 12.343 4 0.00369263 299.164 1 temp/skin_03_240_UB.mzML1305 1 CCMSLIB00003135932 958 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756996 93053.0 149.685 3.33341 5 0.000610352 183.102 1 temp/skin_08_360_UB.mzML958 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2915 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756994 33302.7 434.673 5.88312 2 0.00123596 210.087 1 temp/diphen_calcurve_500ngmL_2_3.mzML2915 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006679595 293 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756988 22999.0 45.239 0.926961 2 0.000167847 181.072 1 temp/bld_plt2_10_90_1.mzML293 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00005746713 1107 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756987 81283.6 171.23 0.0 4 0.0 363.18 1 temp/skin_05_1440_OF.mzML1107 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00000567955 2383 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756975 39168.6 365.793 1.62762 7 0.000457764 281.247 1 temp/skin_04_0_UB.mzML2383 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003138556 2358 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756973 48239.1 364.203 2.84557 4 0.000854492 300.29 1 temp/skin_07_720_UB.mzML2358 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00005731255 2571 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756959 18500.4 393.853 2.06165 5 0.000579834 281.248 1 temp/skin_11_1440_OF.mzML2571 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013655185 971 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75694 44327.0 146.655 2.33868 6 0.000640869 274.031 1 temp/derm_000092374.mzML971 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00010107222 1449 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756939 129246.0 222.036 2.76456 5 0.000473022 171.102 1 temp/skin_02_1440_UB.mzML1449 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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 CCMSLIB00005738623 2638 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75693 44550.5 421.907 1.09291 5 0.000305176 279.232 1 temp/bld_plt2_09_480_1.mzML2638 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1594 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756929 779240.0 247.832 4.41618 3 0.00131226 297.148 1 temp/skin_02_600_OF.mzML1594 1 CCMSLIB00010133734 890 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75692 46125.2 134.667 0.639322 3 0.000213623 334.14 1 temp/skin_11_360_OF.mzML890 1 Golotimod ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 334.14 333.132 1.0 N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O """InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1""" CATMPQFFVNKDEY-YPMHNXCESA-N 3.0 Positive MCE-DRUG 334.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 CATMPQFFVNKDEY-YPMHNXCESA-N CATMPQFFVNKDEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133734 CCMSLIB00013642900 1601 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756918 672210.0 247.478 4.51888 3 0.00134277 297.149 1 temp/skin_10_30_FH.mzML1601 1 CCMSLIB00013651299 1808 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756918 148543.0 284.312 0.265215 4 0.00012207 460.27 1 temp/bld_plt1_09_120_1.mzML1808 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135259 2749 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756905 38020.6 431.543 6.89996 2 0.00144958 210.087 1 temp/skin_01_240_FH.mzML2749 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1180 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756897 497938.0 180.944 13.2611 4 0.00396729 299.164 1 temp/skin_11_90_UB.mzML1180 1 CCMSLIB00013642900 1626 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756858 1036770.0 247.647 4.41618 3 0.00131226 297.148 1 temp/skin_11_120_OF.mzML1626 1 CCMSLIB00003135796 1000 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756856 34459.6 154.859 0.675586 3 0.000183105 271.032 1 temp/bld_plt1_09_600_1.mzML1000 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135932 2011 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756852 34960.4 306.846 3.58342 5 0.000656128 183.102 1 temp/skin_11_0_UB.mzML2011 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010140010 1414 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756842 41796.4 222.192 1.22475 4 0.000335693 274.092 1 temp/bld_plt2_03_720_1.mzML1414 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00013642900 1593 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75684 546679.0 247.811 5.13509 3 0.00152588 297.149 1 temp/skin_08_60_FH.mzML1593 1 CCMSLIB00013651150 161 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756834 183954.0 23.6552 2.41145 3 0.000518799 215.139 1 temp/skin_04_90_UB.mzML161 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013642900 1621 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756821 988448.0 247.965 4.92969 3 0.00146484 297.149 1 temp/skin_05_480_UB.mzML1621 1 CCMSLIB00013655185 952 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756818 39763.3 147.122 3.00688 6 0.000823975 274.031 1 temp/bld_plt1_09_600_1.mzML952 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135932 1964 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756815 49362.5 299.337 4.50011 5 0.000823975 183.102 1 temp/skin_03_60_UB.mzML1964 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1623 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756805 543280.0 246.848 5.5459 4 0.00164795 297.149 1 temp/skin_11_240_UB.mzML1623 1 CCMSLIB00003135259 2665 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75679 34163.0 423.001 7.98943 2 0.00167847 210.088 1 temp/bld_plt2_01_1440_1.mzML2665 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2223 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756789 249168.0 343.324 0.0 7 0.0 279.232 1 temp/skin_04_30_FH.mzML2223 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679126 1177 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756788 124747.0 182.672 1.3864 3 0.000228882 165.091 1 temp/skin_08_30_OF.mzML1177 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00013642144 156 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756788 317678.0 23.0437 7.08969 2 0.00201416 284.099 1 temp/skin_05_30_UB.mzML156 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013642900 1614 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756777 767823.0 247.023 4.62158 3 0.00137329 297.149 1 temp/skin_09_720_OF.mzML1614 1 CCMSLIB00013651299 1815 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756775 341487.0 283.93 0.0663037 4 3.05176e-05 460.27 1 temp/bld_plt2_07_90_1.mzML1815 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013642900 1610 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756774 754663.0 247.611 4.82699 3 0.00143433 297.149 1 temp/skin_04_60_UB.mzML1610 1 CCMSLIB00006681219 396 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756773 29279.7 60.293 1.30701 4 0.000228882 175.119 1 temp/skin_03_240_UB.mzML396 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003135932 700 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756771 305453.0 108.331 3.50009 5 0.000640869 183.102 1 temp/skin_03_120_UB.mzML700 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013648766 1871 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756766 21717.6 284.742 2.64007 6 0.00088501 335.221 1 temp/skin_11_480_FH.mzML1871 1 CCMSLIB00013655185 961 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756764 42014.1 147.513 2.78415 7 0.000762939 274.031 1 temp/bld_plt2_02_30_1.mzML961 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00000567923 2604 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756759 44678.9 399.09 2.17016 9 0.000610352 281.248 1 temp/skin_03_90_UB.mzML2604 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005731255 2332 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756743 54518.1 365.118 1.41061 7 0.000396729 281.247 1 temp/skin_01_720_FH.mzML2332 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00000567955 2210 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756741 60502.7 351.311 3.03823 6 560.482 281.248 3 temp/bld_plt1_01_60_1.mzML2210 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 896 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756701 123706.0 137.466 4.16677 5 0.000762939 183.102 1 temp/skin_05_600_OF.mzML896 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 1890 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756699 16157.2 293.262 2.38718 5 0.000671387 281.248 1 temp/skin_02_120_OF.mzML1890 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651299 1800 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756684 253636.0 284.312 0.198911 4 9.15527e-05 460.27 1 temp/bld_plt1_08_600_1.mzML1800 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013645344 1537 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756682 55911.1 236.243 84.6741 5 0.0153351 181.122 1 temp/skin_05_720_UB.mzML1537 1 CCMSLIB00010133244 114 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756671 765866.0 16.8785 0.389389 6 9.15527e-05 235.119 1 temp/skin_02_720_FH.mzML114 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013655151 618 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756664 19349.5 94.368 2.40151 4 0.000564575 235.093 1 temp/bld_plt1_09_360_1.mzML618 1 CCMSLIB00003135932 1800 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756654 49287.1 273.716 5.33346 6 0.000976562 183.102 1 temp/skin_09_360_FH.mzML1800 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1628 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756652 684971.0 248.185 4.10808 3 0.0012207 297.148 1 temp/skin_05_90_UB.mzML1628 1 CCMSLIB00013643520 1261 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756646 139992.0 199.37 12.751 4 0.0038147 299.164 1 temp/skin_01_240_FH.mzML1261 1 CCMSLIB00000221217 459 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756611 30779.2 72.2799 2.83068 3 0.000823975 291.086 1 temp/skin_10_120_UB.mzML459 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013642900 1613 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756602 692112.0 246.724 4.31348 3 0.00128174 297.148 1 temp/skin_04_360_OF.mzML1613 1 CCMSLIB00003135932 915 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756588 142886.0 142.753 3.75009 5 0.000686646 183.102 1 temp/skin_09_600_OF.mzML915 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006681219 306 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756571 23164.7 46.0332 0.348535 4 6.10352e-05 175.119 1 temp/skin_04_600_UB.mzML306 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010145118 1753 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756564 36700.0 276.308 0.728845 2 0.000213623 293.098 1 temp/bld_plt2_05_120_1.mzML1753 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005738623 1970 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756559 28990.4 312.402 0.655747 6 0.000183105 279.232 1 temp/bld_plt1_07_600_1.mzML1970 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 619 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756553 152161.0 97.4077 80.7009 5 0.0136414 169.05 1 temp/skin_07_30_FH.mzML619 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00000577480 2195 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756543 82247.6 338.512 9.83128 2 0.00421143 428.374 1 temp/skin_10_720_UB.mzML2195 1 Sorbitane Monooleate - Polysorbate 20 in-source fragment LC-ESI qTof Lysate PDorrestein AMelnik M+H 428.37 0.0 0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 3.0 Positive GNPS-LIBRARY 428.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H44O6 NWGKJDSIEKMTRX-UHFFFAOYSA-N NWGKJDSIEKMTRX Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577480 CCMSLIB00005884957 170 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756543 84617.3 25.2229 85.5091 5 0.0156555 183.102 1 temp/skin_08_1440_OF.mzML170 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006116803 283 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756524 23694.0 43.9303 1.0955 4 0.000198364 181.072 1 temp/bld_plt2_08_1440_1.mzML283 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116803 CCMSLIB00006679960 2211 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756513 78402.5 342.77 0.969623 10 0.000274658 283.263 1 temp/skin_10_600_FH.mzML2211 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00000567955 2356 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756511 40133.1 363.141 1.95315 6 0.000549316 281.248 1 temp/skin_09_720_OF.mzML2356 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013642900 1615 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756502 713981.0 248.13 3.79997 3 0.00112915 297.148 1 temp/skin_03_30_OF.mzML1615 1 CCMSLIB00013642900 1574 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756479 399057.0 246.913 4.62158 3 0.00137329 297.149 1 temp/skin_07_60_FH.mzML1574 1 CCMSLIB00005738623 1703 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75647 43341.4 262.892 0.218582 5 6.10352e-05 279.232 1 temp/skin_04_30_FH.mzML1703 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006366412 510 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756467 31177.8 79.5337 12.8952 3 0.00375366 291.086 1 temp/skin_07_720_OF.mzML510 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013642738 2207 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756463 122648.0 346.822 3.58134 4 0.00119019 332.331 1 temp/derm_000092372.mzML2207 1 CCMSLIB00000209584 945 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756456 230208.0 150.177 1.59562 5 0.000274658 172.133 1 temp/skin_01_30_OF.mzML945 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00003135932 947 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756455 106002.0 149.7 3.25008 5 0.000595093 183.102 1 temp/skin_07_1440_UB.mzML947 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005463897 1748 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756447 50528.0 276.119 0.427083 11 0.000152588 357.279 1 temp/bld_plt1_05_1440_1.mzML1748 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00013651299 1775 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756437 450245.0 284.269 0.198911 4 9.15527e-05 460.27 1 temp/bld_plt1_10_0_1.mzML1775 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013643520 1293 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756432 208205.0 200.476 12.853 4 0.00384521 299.164 1 temp/skin_04_120_FH.mzML1293 1 CCMSLIB00013642900 1630 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756431 449340.0 248.88 5.3405 3 0.00158691 297.149 1 temp/skin_04_600_UB.mzML1630 1 CCMSLIB00005738623 1833 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756426 38815.6 283.215 0.0 5 0.0 279.232 1 temp/skin_10_240_FH.mzML1833 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136099 208 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756424 213339.0 30.704 0.145953 8 3.05176e-05 209.092 1 temp/skin_09_90_OF_20200811221253.mzML208 1 Spectral Match to L-Kynurenine from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 209.092 208.085 1.0 2922830 C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)N InChI=1S/C10H12N2O3/c11-7-4-2-1-3-6(7)9(13)5-8(12)10(14)15/h1-4,8H,5,11-12H2,(H,14,15)/t8-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 209.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12N2O3 YGPSJZOEDVAXAB-QMMMGPOBSA-N YGPSJZOEDVAXAB Organic oxygen compounds Organooxygen compounds Carbonyl compounds Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136099 CCMSLIB00003139097 2412 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756416 28169.2 377.802 0.0 4 0.0 307.263 1 temp/skin_07_30_UB.mzML2412 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 1.0 1783842 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- 3.0 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 CCMSLIB00013642144 153 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75641 370915.0 22.5223 7.19711 2 0.00204468 284.099 1 temp/skin_05_0_OF.mzML153 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00010125664 2217 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756409 27337.7 347.22 1.61071 7 0.000427246 265.253 1 temp/skin_07_120_OF.mzML2217 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013643816 1633 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756408 48981.5 253.983 3.69051 6 0.0010376 281.154 1 temp/skin_08_480_OF.mzML1633 1 CCMSLIB00005435780 206 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756399 51053.3 31.818 3.09942 6 0.000976562 315.08 1 temp/bld_plt2_07_720_1.mzML206 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005436240 112 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756397 75268.2 16.5406 2.00606 2 0.000732422 365.106 1 temp/skin_11_0_OF.mzML112 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013642900 1583 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756396 351861.0 245.875 5.75131 3 0.00170898 297.149 1 temp/skin_07_30_FH.mzML1583 1 CCMSLIB00013642900 1622 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756385 1008170.0 247.78 4.92969 3 0.00146484 297.149 1 temp/skin_11_60_UB.mzML1622 1 CCMSLIB00006367888 277 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756383 34535.6 41.8549 12.5807 2 0.00366211 291.086 1 temp/skin_07_360_FH.mzML277 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367888 CCMSLIB00003136493 194 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756381 37417.9 29.3955 0.962284 5 0.000198364 206.139 1 temp/skin_07_120_FH.mzML194 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00006681219 300 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756377 33676.0 45.212 0.0871338 4 1.52588e-05 175.119 1 temp/skin_11_30_OF.mzML300 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00000567955 2810 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756363 26153.1 448.517 3.03823 6 0.000854492 281.248 1 temp/bld_plt1_08_30_1.mzML2810 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013642900 1624 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75636 566626.0 247.825 5.3405 3 0.00158691 297.149 1 temp/skin_03_600_FH.mzML1624 1 CCMSLIB00005884957 1730 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756351 41582.5 271.1 86.4259 5 0.0158234 183.102 1 temp/skin_07_120_FH.mzML1730 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013642900 1603 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756345 1175000.0 247.584 5.13509 3 0.00152588 297.149 1 temp/skin_07_360_FH.mzML1603 1 CCMSLIB00013645344 1528 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756327 44492.0 237.306 83.5788 5 0.0151367 181.122 1 temp/skin_03_0_OF.mzML1528 1 CCMSLIB00013643520 1155 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756322 459799.0 181.121 12.751 4 0.0038147 299.164 1 temp/skin_02_90_FH.mzML1155 1 CCMSLIB00013643520 1284 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756319 136630.0 199.948 12.343 4 0.00369263 299.164 1 temp/skin_10_120_UB.mzML1284 1 CCMSLIB00010145118 1004 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756313 38238.5 151.373 1.04121 2 0.000305176 293.098 1 temp/bld_plt1_blk_05.mzML1004 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013648777 2339 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756308 47206.9 373.142 1.17294 5 0.000259399 221.154 1 temp/bld_plt1_02_60_1.mzML2339 1 CCMSLIB00003135932 703 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7563 313950.0 108.148 3.58342 5 0.000656128 183.102 1 temp/skin_03_600_UB.mzML703 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2820 ccms_peak/raw_data/skin_01_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756284 35393.8 418.95 7.48101 2 0.00157166 210.088 1 temp/skin_01_0_FH.mzML2820 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010129864 2046 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756281 52880.8 316.283 2.0724 4 0.000854492 412.322 1 temp/skin_05_1440_OF.mzML2046 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00005774649 2177 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756263 68055.1 338.821 0.781972 4 0.000213623 273.185 1 temp/skin_07_30_FH.mzML2177 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00006681219 408 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756231 23056.9 61.9576 0.435669 3 7.62939e-05 175.119 1 temp/skin_07_360_OF.mzML408 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013642900 1618 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756224 525220.0 248.469 4.51888 3 0.00134277 297.149 1 temp/skin_05_1440_UB.mzML1618 1 CCMSLIB00000424785 391 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756208 50285.7 60.6817 6.15168 2 0.00111389 181.072 1 temp/bld_plt2_04_720_1.mzML391 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00013642900 1640 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756203 598959.0 247.935 5.75131 4 0.00170898 297.149 1 temp/skin_11_30_FH.mzML1640 1 CCMSLIB00013643526 158 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756197 149218.0 23.4478 0.638326 5 0.000137329 215.139 1 temp/skin_11_480_FH.mzML158 1 CCMSLIB00005738623 1814 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756197 100247.0 276.958 0.218582 6 6.10352e-05 279.232 1 temp/skin_03_120_UB.mzML1814 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003139605 201 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756169 24469.7 30.8251 0.168538 5 3.05176e-05 181.072 1 temp/bld_plt2_10_30_1.mzML201 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00003135932 1512 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756168 61673.7 234.069 2.75007 6 0.00050354 183.102 1 temp/skin_07_240_OF.mzML1512 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1614 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756159 862996.0 248.055 6.88103 3 0.00204468 297.149 1 temp/skin_03_240_FH.mzML1614 1 CCMSLIB00005738623 2222 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756152 119641.0 343.766 1.09291 8 0.000305176 279.232 1 temp/skin_01_240_OF.mzML2222 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655185 958 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756147 41481.8 147.627 2.33868 6 0.000640869 274.031 1 temp/bld_plt2_07_90_1.mzML958 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135259 2577 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756127 33766.4 410.785 7.26312 2 0.00152588 210.088 1 temp/bld_plt1_01_0_1.mzML2577 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 1812 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756109 49086.9 277.331 0.218582 6 6.10352e-05 279.232 1 temp/skin_04_600_UB.mzML1812 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005884958 346 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756101 89796.7 53.9396 73.9245 4 0.0135345 183.1 1 temp/skin_08_30_OF.mzML346 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00013642144 160 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756095 189057.0 23.7761 8.05647 2 0.00228882 284.099 1 temp/skin_07_120_OF.mzML160 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013645245 156 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756063 221778.0 23.1748 4.18935 2 0.00119019 284.099 1 temp/skin_05_720_FH.mzML156 1 CCMSLIB00013642900 1591 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756054 518449.0 247.478 4.10808 3 0.0012207 297.148 1 temp/skin_04_30_UB.mzML1591 1 CCMSLIB00013642900 1628 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756046 772071.0 247.892 3.59457 3 0.00106812 297.148 1 temp/skin_11_30_UB.mzML1628 1 CCMSLIB00013642900 1587 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756043 528744.0 247.203 6.88103 3 0.00204468 297.149 1 temp/skin_10_30_OF.mzML1587 1 CCMSLIB00013642900 1612 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756039 516571.0 247.125 5.13509 3 0.00152588 297.149 1 temp/skin_04_0_UB.mzML1612 1 CCMSLIB00013642900 1591 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756034 492136.0 247.738 4.41618 3 0.00131226 297.148 1 temp/skin_08_0_FH.mzML1591 1 CCMSLIB00013654623 1044 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756033 40781.6 160.0 3.46992 6 0.0010376 299.027 1 temp/bld_plt2_10_240_1.mzML1044 1 CCMSLIB00003136779 1634 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.756033 70763.7 253.705 2.04392 8 0.000762939 373.274 1 temp/bld_plt1_trep_10_120_T2.mzML1634 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-2H2O 373.273 408.288 1.0 81254 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 3.0 Positive GNPS-NIST14-MATCHES 373.273 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:CCMSLIB00003136779 CCMSLIB00013643520 1163 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.756011 341489.0 181.543 12.853 4 0.00384521 299.164 1 temp/skin_02_600_OF.mzML1163 1 CCMSLIB00000567955 2589 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755997 108125.0 412.147 2.60419 8 0.000732422 281.248 1 temp/bld_plt2_02_30_1.mzML2589 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013647776 1863 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755981 61495.4 295.155 2.96603 7 0.000762939 257.226 1 temp/bld_plt1_01_0_1.mzML1863 1 CCMSLIB00006116820 192 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75598 33129.8 29.4889 0.0842692 3 1.52588e-05 181.072 1 temp/bld_plt2_09_240_1.mzML192 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116820 CCMSLIB00000205903 158 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755949 35349.5 23.2122 1.77258 4 0.000427246 241.031 1 temp/bld_plt1_10_600_1.mzML158 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00005435564 1389 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75594 52514.6 213.257 1.58442 8 0.000732422 462.267 1 temp/derm_000092412.mzML1389 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00005738623 2632 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755937 40349.8 422.13 0.655747 5 0.000183105 279.232 1 temp/bld_plt2_03_720_1.mzML2632 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010122956 2089 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755914 38742.9 325.352 0.520537 5 0.000106812 205.195 1 temp/skin_07_30_OF.mzML2089 1 Bisabolol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 205.195 0.0 1.0 CC(C)=CCCC(C)(O)C1CC=C(C)CC1 """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""" 3.0 Positive BERKELEY-LAB 205.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H26O RGZSQWQPBWRIAQ-UHFFFAOYSA-N RGZSQWQPBWRIAQ Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids Bisabolane sesquiterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122956 CCMSLIB00003139605 197 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755898 32461.7 29.5671 0.505615 5 9.15527e-05 181.072 1 temp/skin_05_1440_OF.mzML197 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00005774649 2197 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75589 68588.4 340.854 0.781972 3 0.000213623 273.185 1 temp/skin_08_360_UB.mzML2197 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00010133244 120 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755885 153155.0 17.7146 0.129796 6 3.05176e-05 235.119 1 temp/skin_11_1440_UB.mzML120 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010133244 103 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755876 622931.0 15.0234 0.584083 6 0.000137329 235.119 1 temp/skin_09_360_UB.mzML103 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013651676 2231 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755873 42217.3 351.657 2.06989 6 0.000457764 221.154 1 temp/bld_plt2_02_120_1.mzML2231 1 CCMSLIB00010149160 2146 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75587 37807.3 327.533 1.21975 5 0.000732422 600.467 1 temp/skin_03_120_FH.mzML2146 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005777229 2177 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755855 100142.0 339.799 0.335131 3 9.15527e-05 273.185 1 temp/skin_08_1440_UB.mzML2177 1 Massbank:AU281702 17-alpha-Estradiol|Alfatradiol|(8R,9S,13S,14S,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 57-91-0 C[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CC[C@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17-,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-SFFUCWETSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005777229 CCMSLIB00003135932 1355 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755844 95582.3 208.735 3.91676 6 0.000717163 183.102 1 temp/skin_10_120_FH.mzML1355 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010149160 2130 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755837 51040.4 334.374 1.01646 5 0.000610352 600.468 1 temp/skin_01_0_UB.mzML2130 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006679960 2213 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75583 64697.9 343.921 0.430943 10 0.00012207 283.263 1 temp/skin_07_480_OF.mzML2213 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013654421 1558 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755805 55590.6 242.159 56.4721 7 0.0159912 283.154 1 temp/skin_05_60_UB.mzML1558 1 CCMSLIB00013647483 1507 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755793 231900.0 229.389 1.24044 9 0.000366211 295.227 1 temp/skin_03_60_OF.mzML1507 1 CCMSLIB00013654623 1019 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755791 27179.9 159.318 3.36787 5 0.00100708 299.027 1 temp/bld_plt1_10_0_1.mzML1019 1 CCMSLIB00003135932 847 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755779 88450.8 134.5 3.00007 5 0.000549316 183.102 1 temp/skin_04_0_OF.mzML847 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435562 1359 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755776 102486.0 215.418 3.12349 9 0.0015564 498.289 1 temp/derm_000092379.mzML1359 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 498.287 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 498.287 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435562 CCMSLIB00000221217 448 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755774 32363.9 68.7656 1.88712 3 0.000549316 291.086 1 temp/skin_05_720_OF.mzML448 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135932 861 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75577 98181.8 136.14 3.41675 5 0.00062561 183.102 1 temp/skin_07_1440_FH.mzML861 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 2342 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755769 40684.3 364.833 1.84464 6 0.000518799 281.248 1 temp/skin_04_1440_OF.mzML2342 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651272 1914 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755754 84469.1 293.699 0.238139 3 6.10352e-05 256.3 1 temp/skin_10_360_FH.mzML1914 1 CCMSLIB00013643520 1168 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755753 419858.0 180.88 12.139 4 0.00363159 299.164 1 temp/skin_05_60_FH.mzML1168 1 CCMSLIB00013654436 2271 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755728 125283.0 346.3 42.0594 3 0.0139771 332.331 1 temp/skin_11_90_OF.mzML2271 1 CCMSLIB00013642900 1590 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755728 722980.0 247.919 4.82699 3 0.00143433 297.149 1 temp/skin_01_0_OF.mzML1590 1 CCMSLIB00005733471 2426 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755695 14841.5 367.778 2.7127 4 0.000762939 281.248 1 temp/skin_11_0_FH.mzML2426 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00013654849 2504 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755676 62630.7 391.331 3.37976 3 0.00128174 379.238 1 temp/skin_01_720_OF.mzML2504 1 CCMSLIB00013643520 1281 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755674 226315.0 199.396 12.139 4 0.00363159 299.164 1 temp/skin_10_720_FH.mzML1281 1 CCMSLIB00006116803 192 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755672 24149.8 29.3143 0.168538 4 3.05176e-05 181.072 1 temp/bld_plt2_02_360_1.mzML192 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116803 CCMSLIB00003136765 2215 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755671 65409.4 343.559 1.83151 9 0.000518799 283.264 1 temp/skin_09_480_OF.mzML2215 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135932 882 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755661 91912.7 137.083 3.08341 5 0.000564575 183.102 1 temp/skin_07_600_UB.mzML882 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645344 1521 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755647 59853.5 237.604 83.4946 5 0.0151215 181.122 1 temp/skin_10_360_UB.mzML1521 1 CCMSLIB00006675448 381 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755643 43581.9 58.8322 1.04413 3 0.000427246 409.187 1 temp/bld_plt1_09_600_1.mzML381 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00003135259 2799 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755639 30290.9 438.031 6.82733 2 0.00143433 210.087 1 temp/bld_plt2_trep_10_120_T2.mzML2799 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651150 157 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755637 128933.0 23.6405 2.12775 3 0.000457764 215.139 1 temp/skin_05_1440_FH.mzML157 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005435812 829 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755631 26844.9 127.243 4.38006 2 0.000854492 195.088 1 temp/bld_plt1_03_360_1.mzML829 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00013643520 1186 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755614 590641.0 181.322 12.343 4 0.00369263 299.164 1 temp/skin_04_480_FH.mzML1186 1 CCMSLIB00003135259 2865 ccms_peak/raw_data/diphen_calcurve_5ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755598 33816.5 429.924 6.5368 2 0.00137329 210.087 1 temp/diphen_calcurve_5ngmL_1.mzML2865 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651150 159 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755585 288121.0 23.4541 2.05683 3 0.000442505 215.139 1 temp/skin_03_600_FH.mzML159 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013643520 1158 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755581 353451.0 180.817 13.7711 4 0.00411987 299.164 1 temp/skin_09_1440_FH.mzML1158 1 CCMSLIB00000567955 2585 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755569 30803.2 397.449 2.49569 6 0.000701904 281.248 1 temp/skin_03_480_UB.mzML2585 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00004680092 1234 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755558 133249.0 192.12 2.54195 3 0.00109863 432.202 1 temp/bld_plt1_08_240_1.mzML1234 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003136956 2735 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755541 78248.7 433.488 3.96285 2 0.00231934 585.271 1 temp/bld_plt1_trep_07_120_T2.mzML2735 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013643520 1178 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755534 672227.0 181.143 13.2611 4 0.00396729 299.164 1 temp/skin_11_360_FH.mzML1178 1 CCMSLIB00013642900 1621 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755516 690444.0 248.041 3.59457 3 0.00106812 297.148 1 temp/skin_01_60_FH.mzML1621 1 CCMSLIB00006679960 2497 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755473 73957.0 390.571 1.07736 9 0.000305176 283.263 1 temp/skin_10_0_FH.mzML2497 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013643520 1278 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755457 155998.0 199.404 12.343 4 0.00369263 299.164 1 temp/skin_02_0_OF.mzML1278 1 CCMSLIB00013643520 1176 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755444 532600.0 180.405 12.343 4 0.00369263 299.164 1 temp/skin_02_1440_UB.mzML1176 1 CCMSLIB00006367396 328 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755441 22440.1 51.3727 12.371 3 0.00360107 291.086 1 temp/skin_01_30_OF.mzML328 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00010133244 147 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755441 25225.7 21.7846 0.0648982 4 1.52588e-05 235.119 1 temp/skin_04_480_FH.mzML147 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135259 2784 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75544 42540.1 428.209 6.68207 2 0.00140381 210.087 1 temp/skin_04_0_UB.mzML2784 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1633 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755411 723974.0 247.593 5.3405 4 0.00158691 297.149 1 temp/skin_03_480_OF.mzML1633 1 CCMSLIB00013643520 1272 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7554 174938.0 199.593 12.139 4 0.00363159 299.164 1 temp/skin_01_240_UB.mzML1272 1 CCMSLIB00013643816 1161 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755389 133370.0 182.233 3.25633 6 0.000915527 281.154 1 temp/skin_07_120_OF.mzML1161 1 CCMSLIB00013642900 1588 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755383 415176.0 247.305 4.92969 3 0.00146484 297.149 1 temp/skin_02_0_OF.mzML1588 1 CCMSLIB00013642900 1596 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755379 573715.0 247.303 5.5459 3 0.00164795 297.149 1 temp/skin_07_60_UB.mzML1596 1 CCMSLIB00003137444 2405 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75537 31362.2 369.92 1.11544 6 0.000228882 205.195 1 temp/skin_04_480_UB.mzML2405 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 1.0 515695 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 3.0 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 CCMSLIB00003135294 1240 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755368 140338.0 194.384 3.1213 5 0.000534058 171.102 1 temp/skin_08_1440_OF.mzML1240 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00013651299 1825 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755355 330075.0 284.009 0.265215 4 0.00012207 460.27 1 temp/bld_plt2_trep_10_120_T3.mzML1825 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013651150 171 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755339 141346.0 25.4763 2.05683 3 0.000442505 215.139 1 temp/skin_11_60_UB.mzML171 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135259 2499 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755338 38127.7 400.574 8.57048 2 0.00180054 210.088 1 temp/bld_plt2_03_720_1.mzML2499 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1311 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755334 186362.0 199.093 10.7109 4 0.00320435 299.165 1 temp/skin_11_60_OF.mzML1311 1 CCMSLIB00013642738 2261 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755329 98488.4 347.985 3.39768 4 0.00112915 332.331 1 temp/skin_09_120_UB.mzML2261 1 CCMSLIB00010108593 306 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75532 56597.0 47.1444 1.56184 3 0.000259399 166.086 1 temp/bld_plt2_04_90_1.mzML306 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00000209584 953 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755319 112548.0 151.855 1.59562 5 0.000274658 172.133 1 temp/skin_01_60_UB.mzML953 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00013642900 1604 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755312 205348.0 249.068 4.41618 4 0.00131226 297.148 1 temp/skin_10_720_FH.mzML1604 1 CCMSLIB00006118423 738 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755307 781641.0 115.745 80.3398 3 0.0135803 169.05 1 temp/skin_01_60_OF.mzML738 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010130194 482 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755303 31858.2 74.4311 1.48796 2 0.000305176 205.097 1 temp/bld_plt2_02_1440_1.mzML482 1 DL-Tryptophan ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 205.097 204.09 1.0 NC(Cc1c[nH]c2ccccc12)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)""" QIVBCDIJIAJPQS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00010130194 CCMSLIB00000221217 341 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755284 34926.8 51.7492 2.93552 3 0.000854492 291.086 1 temp/skin_11_0_OF.mzML341 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005436240 113 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755266 67048.5 16.606 1.92247 2 0.000701904 365.106 1 temp/skin_08_240_OF.mzML113 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013642900 1600 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755253 571590.0 247.789 4.21078 3 0.00125122 297.148 1 temp/skin_02_480_OF.mzML1600 1 CCMSLIB00013642900 1609 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75525 517156.0 247.315 4.92969 3 0.00146484 297.149 1 temp/skin_09_480_FH.mzML1609 1 CCMSLIB00003136765 2230 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755243 44924.4 348.342 0.107736 9 3.05176e-05 283.263 1 temp/skin_02_90_FH.mzML2230 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135932 1356 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755236 111138.0 207.566 4.2501 6 0.000778198 183.102 1 temp/skin_04_600_FH.mzML1356 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010147048 2157 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755226 38746.0 336.804 0.0 3 0.0 284.331 1 temp/skin_10_0_FH.mzML2157 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147048 CCMSLIB00005884957 306 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755217 87438.9 47.0924 72.591 5 0.0132904 183.099 1 temp/skin_09_90_UB.mzML306 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643526 176 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755215 132242.0 26.6775 0.992952 4 0.000213623 215.139 1 temp/skin_01_60_OF.mzML176 1 CCMSLIB00003135932 1338 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755175 80595.0 207.653 4.50011 6 0.000823975 183.102 1 temp/skin_08_240_FH.mzML1338 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1674 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755157 150617.0 253.25 3.58342 6 0.000656128 183.102 1 temp/skin_11_1440_UB.mzML1674 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435513 1481 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75515 612472.0 224.399 0.458108 14 0.000213623 466.316 1 temp/derm_000092454.mzML1481 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00013651150 163 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755149 84090.8 24.1846 1.7022 3 0.000366211 215.139 1 temp/skin_11_30_OF.mzML163 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005464123 698 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755145 139574.0 110.727 79.7079 5 0.0134735 169.049 1 temp/skin_07_0_FH.mzML698 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013642900 1586 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755141 429436.0 246.86 5.03239 3 0.00149536 297.149 1 temp/skin_09_0_UB.mzML1586 1 CCMSLIB00000209584 960 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755107 317970.0 150.138 1.32968 5 0.000228882 172.133 1 temp/skin_10_60_OF.mzML960 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00013654623 1029 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755077 31643.5 159.887 3.77609 4 0.00112915 299.027 1 temp/bld_plt1_05_480_1.mzML1029 1 CCMSLIB00006367396 494 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755029 23982.7 76.9138 12.2662 3 0.00357056 291.086 1 temp/skin_08_600_UB.mzML494 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00000223091 348 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755018 23162.6 53.5508 3.87908 3 0.00112915 291.086 1 temp/skin_03_60_FH.mzML348 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013647550 2261 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.755016 97943.3 346.829 1.19378 4 0.000396729 332.331 1 temp/skin_09_600_FH.mzML2261 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00003136870 2244 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.755011 98085.9 344.291 0.323208 9 9.15527e-05 283.263 1 temp/skin_03_30_FH.mzML2244 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013642738 2276 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754973 501684.0 355.677 3.58134 4 0.00119019 332.331 1 temp/derm_000092448.mzML2276 1 CCMSLIB00005738623 2193 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754969 169997.0 342.442 0.218582 7 6.10352e-05 279.232 1 temp/skin_01_360_UB.mzML2193 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136870 2228 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754945 83497.0 344.893 0.754151 9 0.000213623 283.263 1 temp/skin_10_1440_FH.mzML2228 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013647456 1486 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754931 255736.0 228.795 2.27414 10 0.000671387 295.227 1 temp/skin_05_600_FH.mzML1486 1 CCMSLIB00000578056 1022 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754927 21701.8 158.942 79.6989 4 0.0130005 163.133 1 temp/bld_plt1_10_1440_1.mzML1022 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00003135932 944 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754921 111246.0 148.65 3.16674 5 0.000579834 183.102 1 temp/skin_08_480_OF.mzML944 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645245 158 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754914 260427.0 23.4258 3.75967 2 0.00106812 284.099 1 temp/skin_11_30_OF.mzML158 1 CCMSLIB00013642900 1589 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754913 450608.0 247.901 5.4432 3 0.00161743 297.149 1 temp/skin_10_0_UB.mzML1589 1 CCMSLIB00013642900 1583 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754908 383593.0 246.977 4.10808 3 0.0012207 297.148 1 temp/skin_04_30_OF.mzML1583 1 CCMSLIB00003135932 1830 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754904 49945.0 285.454 3.75009 6 0.000686646 183.102 1 temp/skin_10_0_UB.mzML1830 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1605 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754884 424809.0 247.682 4.82699 3 0.00143433 297.149 1 temp/skin_05_30_UB.mzML1605 1 CCMSLIB00005738623 2233 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754884 330791.0 342.318 0.218582 8 6.10352e-05 279.232 1 temp/skin_04_480_FH.mzML2233 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010128712 210 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754867 183684.0 31.0575 1.34378 5 0.000305176 227.103 1 temp/skin_07_360_UB.mzML210 1 Carbidopa LC-ESI Orbitrap Crude Pieter C. Dorrestein Nina Zhao M+H 227.103 226.095 1.0 28860-95-9 34359 O=C(O)[C@@](NN)(Cc1cc(O)c(O)cc1)C InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1 3.0 Positive GNPS-LIBRARY 227.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N2O4 TZFNLOMSOLWIDK-JTQLQIEISA-N TZFNLOMSOLWIDK Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128712 CCMSLIB00003137264 918 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754848 111677.0 139.986 1.95748 8 295.208 296.215 2 temp/skin_07_360_UB.mzML918 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 1.0 83905015 3.0 Positive GNPS-NIST14-MATCHES 296.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137264 CCMSLIB00010114338 2220 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75484 40511.7 345.659 1.84081 7 0.000488281 265.253 1 temp/skin_05_60_UB.mzML2220 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013643520 1165 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754807 404305.0 181.151 13.5671 4 0.00405884 299.164 1 temp/skin_09_240_OF.mzML1165 1 CCMSLIB00013643520 1287 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754791 169550.0 199.763 12.853 4 0.00384521 299.164 1 temp/skin_09_240_OF.mzML1287 1 CCMSLIB00013643520 1196 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754783 370384.0 181.861 12.649 5 0.00378418 299.164 1 temp/skin_11_360_OF.mzML1196 1 CCMSLIB00005883946 442 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754781 29613.4 68.2942 63.759 3 0.0130768 205.084 1 temp/skin_11_1440_FH.mzML442 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003135259 2851 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754774 38234.3 445.353 7.04522 2 0.0014801 210.087 1 temp/skin_07_60_UB.mzML2851 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642186 176 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754754 112286.0 27.3595 5.50816 6 0.00634766 1152.4 1 temp/derm_000092451.mzML176 1 related spectra of 'beta-cyclodextrin (Delta Mass:17.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 1152.41 0.0 1.0 3.0 Positive PRIVATE-USER 1152.41 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642186 CCMSLIB00005731255 1865 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754747 81181.7 291.201 1.62762 8 0.000457764 281.247 1 temp/skin_01_360_UB.mzML1865 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013655185 948 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75473 36480.6 146.655 1.22502 6 0.000335693 274.03 1 temp/bld_plt1_10_120_1.mzML948 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00010118560 1595 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75472 24805.0 243.925 80.6058 4 0.0152435 189.127 1 temp/skin_05_1440_FH.mzML1595 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010118560 CCMSLIB00013655185 973 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754713 29233.3 145.897 2.00459 6 0.000549316 274.031 1 temp/derm_000092418.mzML973 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135259 2677 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75471 36828.1 421.895 6.97259 2 0.00146484 210.087 1 temp/derm_000092412.mzML2677 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1897 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754708 49628.6 288.131 3.50009 5 0.000640869 183.102 1 temp/skin_11_360_OF.mzML1897 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013647649 2536 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754705 26859.3 388.734 1.96725 6 0.000549316 279.232 1 temp/skin_03_60_OF.mzML2536 1 CCMSLIB00005436240 111 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754698 62007.5 16.4353 1.1702 2 0.000427246 365.105 1 temp/skin_07_360_OF.mzML111 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00004680092 1238 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754692 87177.0 192.396 3.10683 2 0.00134277 432.202 1 temp/bld_plt2_08_09_1.mzML1238 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013655185 958 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754691 39380.5 146.95 2.56141 5 0.000701904 274.031 1 temp/bld_plt2_05_30_1.mzML958 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00006553952 2400 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754663 28147.0 372.715 8.02951 5 0.0022583 281.248 1 temp/skin_08_90_OF.mzML2400 1 linoleic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 281.25 280.24 1.0 O=C(O)CCCCCCCC=CCC=CCCCCC InChI=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) 1.0 Positive BMDMS-NP 281.25 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-UHFFFAOYSA-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:CCMSLIB00006553952 CCMSLIB00006118423 715 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754632 265037.0 112.677 80.7009 3 0.0136414 169.05 1 temp/skin_07_30_FH.mzML715 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010125870 2564 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754632 49465.6 413.566 2.85459 5 0.000762939 267.269 1 temp/bld_plt2_07_240_1.mzML2564 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00003136025 2130 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754626 29070.8 315.878 3.61035 3 0.00109863 304.3 1 temp/diphen_calcurve_500ngmL_2_2.mzML2130 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00005884957 354 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754623 99105.5 54.1663 73.8412 5 0.0135193 183.1 1 temp/skin_07_360_FH.mzML354 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013645344 1529 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754618 91703.4 236.745 84.0001 5 0.015213 181.122 1 temp/skin_01_60_OF.mzML1529 1 CCMSLIB00005877199 1253 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754614 58715.0 191.976 2.55394 2 0.00106812 418.223 1 temp/bld_plt2_11_240_1.mzML1253 1 Diphenhydramine N-glucose LC-ESI Orbitrap Isolated Dorrestein Emily Gentry M+ 418.222 418.222 1.0 OC[C@H]([C@@H](O)[C@H](O)[C@H]1O)OC1[N+](C)(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3 1S/C23H32NO6/c1-24(2,23-21(28)20(27)19(26)18(15-25)30-23)13-14-29-22(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-23,25-28H,13-15H2,1-2H3/q+1/t18-,19-,20+,21-,23?/m1/s1 3.0 Positive GNPS-LIBRARY 418.222 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OECMWWMYKNJXHL-OCAHFIFXSA-N OECMWWMYKNJXHL Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005877199 CCMSLIB00005738623 2403 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754601 47880.0 372.673 0.98362 7 0.000274658 279.232 1 temp/skin_08_720_FH.mzML2403 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005463897 1853 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754592 48124.9 292.222 0.939583 10 0.000335693 357.279 1 temp/bld_plt2_trep_07_120_T2.mzML1853 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00010151338 2440 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754588 36547.9 380.636 1.76255 2 0.000701904 398.233 1 temp/skin_07_1440_FH.mzML2440 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00010141354 2104 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754564 60238.2 328.131 0.392302 3 0.00012207 311.164 1 temp/skin_08_0_OF.mzML2104 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141354 CCMSLIB00013645364 2586 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754547 110303.0 411.842 70.9896 7 0.0134277 189.164 1 temp/bld_plt2_08_0_1.mzML2586 1 CCMSLIB00010144920 1845 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754531 21110.7 283.157 1.43815 3 0.000457764 318.301 1 temp/skin_03_0_FH.mzML1845 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00003135259 2603 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754484 34033.1 413.331 7.48101 2 0.00157166 210.088 1 temp/bld_plt2_04_1440_1.mzML2603 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2773 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754482 40256.1 430.667 6.5368 2 0.00137329 210.087 1 temp/skin_04_240_FH.mzML2773 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006119500 1764 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754475 39506.3 276.694 1.25215 7 0.000427246 341.211 1 temp/bld_plt2_03_120_1.mzML1764 1 Canrenone - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 341.211 0.0 1.0 C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C 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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 341.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28O3 UJVLDDZCTMKXJK-WNHSNXHDSA-N UJVLDDZCTMKXJK Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006119500 CCMSLIB00013643520 1185 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754471 521113.0 181.549 12.445 4 0.00372314 299.164 1 temp/skin_09_360_OF.mzML1185 1 CCMSLIB00000567955 1898 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754464 85833.6 292.075 1.73613 8 0.000488281 281.247 1 temp/skin_04_360_UB.mzML1898 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005758428 500 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754429 39475.4 76.9565 2.41132 4 0.000701904 291.086 1 temp/skin_03_600_UB.mzML500 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00010132843 1622 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754426 166701.0 259.468 0.441963 10 0.000183105 414.3 1 temp/bld_plt1_02_600_1.mzML1622 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00006673974 1005 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754425 365635.0 151.403 3.74556 7 0.000640869 171.102 1 temp/skin_11_240_FH.mzML1005 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00000567955 1918 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754421 80390.2 291.95 1.84464 6 0.000518799 281.248 1 temp/skin_11_720_UB.mzML1918 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651150 156 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754415 187357.0 23.1402 2.2696 3 0.000488281 215.139 1 temp/skin_02_60_FH.mzML156 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003138424 2061 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754404 38797.4 319.233 29.4855 3 0.00897217 304.3 1 temp/skin_02_60_FH.mzML2061 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010132844 1642 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754388 1307880.0 258.707 0.368303 9 0.000152588 414.3 1 temp/bld_plt1_05_480_1.mzML1642 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00005435562 1406 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754385 68859.0 214.046 3.18474 8 0.00158691 498.289 1 temp/derm_000092378.mzML1406 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 498.287 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 498.287 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435562 CCMSLIB00010135642 1644 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754374 64732.0 259.682 1.15206 8 0.000518799 450.322 1 temp/bld_plt2_05_30_1.mzML1644 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00005464206 384 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754364 49648.1 58.2084 0.0842692 3 1.52588e-05 181.072 1 temp/skin_08_360_FH.mzML384 1 THEOPHYLLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 181.072 180.065 1.0 58-55-9 CN1C2=C(NC=N2)C(=O)N(C)C1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 1.0 Positive GNPS-MSMLS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464206 CCMSLIB00013643520 1306 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754362 168717.0 198.921 12.037 4 0.00360107 299.164 1 temp/skin_04_90_UB.mzML1306 1 CCMSLIB00003136765 2275 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754345 55455.6 342.543 1.61604 9 0.000457764 283.263 1 temp/bld_plt2_blk_04.mzML2275 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00006679960 2553 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754345 215152.0 390.771 0.861887 10 0.000244141 283.263 1 temp/skin_03_600_UB.mzML2553 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003135259 2754 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754339 38448.7 432.014 6.82733 2 0.00143433 210.087 1 temp/skin_02_90_FH.mzML2754 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 1798 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754338 44222.3 277.454 0.437164 6 0.00012207 279.232 1 temp/skin_08_720_FH.mzML1798 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2638 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754324 32176.1 421.703 7.04522 2 0.0014801 210.087 1 temp/bld_plt1_02_60_1.mzML2638 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 1786 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754313 66148.1 276.773 0.546456 6 0.000152588 279.232 1 temp/skin_10_30_UB.mzML1786 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1669 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754306 55035.6 256.862 2.91674 5 0.000534058 183.102 1 temp/skin_02_360_FH.mzML1669 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1794 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754301 338687.0 284.008 0.265215 4 0.00012207 460.27 1 temp/bld_plt1_08_30_1.mzML1794 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013654428 697 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754291 46275.4 106.955 2.79424 6 0.000732422 262.119 1 temp/skin_09_90_OF_20200811221253.mzML697 1 CCMSLIB00013643520 1266 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754277 158397.0 199.525 11.935 4 0.00357056 299.164 1 temp/skin_02_30_OF.mzML1266 1 CCMSLIB00013643520 1310 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754269 117157.0 200.027 12.241 4 0.00366211 299.164 1 temp/skin_01_60_FH.mzML1310 1 CCMSLIB00013643520 1301 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75426 220451.0 199.386 11.6289 4 0.003479 299.164 1 temp/skin_10_360_FH.mzML1301 1 CCMSLIB00013642900 1613 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754255 514139.0 247.699 4.72429 3 0.00140381 297.149 1 temp/skin_04_60_FH.mzML1613 1 CCMSLIB00006681690 208 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754226 96052.3 30.98 85.174 5 0.0149994 176.118 1 temp/skin_11_120_UB.mzML208 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00005738623 2231 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754221 171251.0 342.919 0.98362 7 0.000274658 279.232 1 temp/skin_11_360_FH.mzML2231 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010114338 2669 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754218 27283.0 412.837 2.30102 6 0.000610352 265.252 1 temp/skin_02_0_OF.mzML2669 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00000209584 992 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754214 320905.0 150.47 0.886453 5 0.000152588 172.133 1 temp/skin_11_360_OF.mzML992 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00003135259 2832 ccms_peak/raw_data/derm_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754198 35131.7 420.295 6.97259 2 0.00146484 210.087 1 temp/derm_blk_04.mzML2832 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651299 1816 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754184 220298.0 285.064 0.795644 4 0.000366211 460.269 1 temp/bld_plt1_11_1440_1.mzML1816 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135969 1515 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754174 115183.0 229.123 3.12128 5 0.000534058 171.101 1 temp/skin_11_1440_UB.mzML1515 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135969 CCMSLIB00003134732 2312 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754169 45371.2 360.591 2.64231 3 0.000793457 300.29 1 temp/skin_01_720_OF.mzML2312 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 1.0 544310 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) 3.0 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 CCMSLIB00013655185 955 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754165 42389.6 148.247 2.22732 6 0.000610352 274.031 1 temp/bld_plt1_11_120_1.mzML955 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013647437 1484 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754162 183830.0 229.474 1.13707 9 0.000335693 295.227 1 temp/skin_10_120_OF.mzML1484 1 CCMSLIB00005464123 688 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754158 371410.0 106.371 80.7009 5 0.0136414 169.05 1 temp/skin_05_600_OF.mzML688 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010150325 2406 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754146 49994.0 372.983 0.374098 5 0.00012207 326.305 1 temp/skin_09_90_FH.mzML2406 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00013643520 1303 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754141 259576.0 199.531 11.6289 4 0.003479 299.164 1 temp/skin_11_600_FH.mzML1303 1 CCMSLIB00005884957 310 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754124 99067.2 47.2348 72.6744 5 0.0133057 183.099 1 temp/skin_05_30_UB.mzML310 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013642900 1625 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754124 744916.0 247.131 4.82699 3 0.00143433 297.149 1 temp/skin_03_600_OF.mzML1625 1 CCMSLIB00013642900 1591 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754121 392585.0 246.943 5.2378 3 0.0015564 297.149 1 temp/skin_05_480_OF.mzML1591 1 CCMSLIB00005738623 2276 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754116 124636.0 344.25 0.327873 7 9.15527e-05 279.232 1 temp/skin_11_30_FH.mzML2276 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005731255 2101 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754099 39099.3 326.962 2.60419 7 0.000732422 281.248 1 temp/skin_08_120_OF.mzML2101 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00000221670 209 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754089 104446.0 31.3146 86.0404 3 0.015152 176.118 1 temp/skin_11_600_UB.mzML209 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00000578056 1064 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754084 32599.7 164.413 80.0731 4 0.0130615 163.133 1 temp/bld_plt1_trep_09_120_T3.mzML1064 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00013643520 1297 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754082 225047.0 199.509 11.5269 4 0.00344849 299.164 1 temp/skin_08_600_UB.mzML1297 1 CCMSLIB00006681219 198 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754065 144361.0 29.8402 0.697071 4 0.00012207 175.119 1 temp/skin_02_360_FH.mzML198 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013651299 1832 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754056 198343.0 284.583 0.0663037 4 3.05176e-05 460.27 1 temp/bld_plt2_11_240_1.mzML1832 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005774649 2200 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754053 49237.5 339.971 0.11171 2 3.05176e-05 273.185 1 temp/skin_02_240_OF.mzML2200 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00010145118 1460 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754043 50118.6 227.665 1.04121 2 0.000305176 293.098 1 temp/bld_plt2_03_60_1.mzML1460 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1651 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75404 54372.8 256.133 3.75009 5 0.000686646 183.102 1 temp/skin_09_600_UB.mzML1651 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010132843 1639 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.754036 144917.0 259.165 0.294642 11 0.00012207 414.3 1 temp/bld_plt1_10_1440_1.mzML1639 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00013654763 1375 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75401 41605.0 214.286 1.12129 2 0.000305176 272.165 1 temp/bld_plt1_04_600_1.mzML1375 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013651150 161 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.754006 200686.0 23.6291 2.5533 3 0.000549316 215.139 1 temp/skin_09_0_FH.mzML161 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00000567955 2600 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753999 33072.9 397.94 1.41061 8 0.000396729 281.247 1 temp/skin_03_1440_FH.mzML2600 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005884957 184 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753967 87645.6 27.6848 84.8424 5 0.0155334 183.102 1 temp/skin_04_0_OF.mzML184 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00000221371 104 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753954 882588.0 15.4658 3.25276 4 0.000488281 150.113 1 temp/skin_07_120_OF.mzML104 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00010147048 2100 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753948 26063.9 326.334 0.536655 3 0.000152588 284.331 1 temp/skin_10_720_FH.mzML2100 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147048 CCMSLIB00006679960 2498 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753933 92150.3 385.24 1.07736 9 0.000305176 283.263 1 temp/skin_03_0_FH.mzML2498 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00005738623 2252 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75392 266219.0 344.103 1.2022 7 0.000335693 279.232 1 temp/skin_03_600_OF.mzML2252 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1598 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753916 557646.0 246.929 5.6486 3 0.00167847 297.149 1 temp/skin_09_480_OF.mzML1598 1 CCMSLIB00013643520 1297 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753916 197011.0 200.351 12.853 4 0.00384521 299.164 1 temp/skin_01_90_FH.mzML1297 1 CCMSLIB00006675448 387 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753914 56154.1 60.0604 0.894972 3 0.000366211 409.187 1 temp/bld_plt2_04_720_1.mzML387 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00000567955 2387 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753903 30422.0 371.755 1.73613 7 0.000488281 281.247 1 temp/skin_10_120_UB.mzML2387 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013654623 1043 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753903 30599.2 159.258 3.87815 5 0.00115967 299.027 1 temp/bld_plt2_09_90_1.mzML1043 1 CCMSLIB00013645364 2584 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753897 109066.0 412.14 70.667 7 0.0133667 189.164 1 temp/bld_plt2_04_720_1.mzML2584 1 CCMSLIB00005884957 2086 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753879 103350.0 320.52 86.0091 5 0.0157471 183.102 1 temp/skin_11_360_UB.mzML2086 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651150 160 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753877 134846.0 23.5582 2.12775 3 0.000457764 215.139 1 temp/skin_05_90_FH.mzML160 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00000209584 966 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75385 233031.0 150.467 2.03884 5 0.000350952 172.133 1 temp/skin_02_90_OF.mzML966 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00006680109 1337 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753834 54093.4 205.956 0.16804 9 6.10352e-05 363.217 1 temp/bld_plt2_03_240_1.mzML1337 1 CORTISOL ESI Orbitrap isolated MoNA MoNA:MoNA038622 M+H 363.217 0.0 1.0 C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@](C(=O)CO)([C@@]4(C)C[C@@H]([C@@H]31)O)O """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680109 CCMSLIB00013643520 1316 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753832 203003.0 200.114 12.343 4 0.00369263 299.164 1 temp/skin_11_360_OF.mzML1316 1 CCMSLIB00003135932 1331 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753823 68768.0 208.136 3.33341 5 0.000610352 183.102 1 temp/skin_07_480_FH.mzML1331 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645245 157 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7538 181959.0 23.0274 2.7929 2 0.000793457 284.099 1 temp/skin_09_0_FH.mzML157 1 CCMSLIB00013643520 1169 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753789 319307.0 181.413 12.649 4 0.00378418 299.164 1 temp/skin_02_1440_OF.mzML1169 1 CCMSLIB00013651149 1846 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753773 67626.3 286.805 1.86065 6 0.000549316 295.227 1 temp/skin_07_30_FH.mzML1846 1 CCMSLIB00005884957 263 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753765 91769.6 40.097 78.9251 5 0.0144501 183.1 1 temp/skin_02_60_UB.mzML263 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005464123 690 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753763 254132.0 108.936 80.069 5 0.0135345 169.05 1 temp/skin_10_120_UB.mzML690 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003139097 2434 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753762 84322.4 377.181 1.29117 5 0.000396729 307.263 1 temp/skin_10_480_FH.mzML2434 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 1.0 1783842 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- 3.0 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 CCMSLIB00003135259 2975 ccms_peak/raw_data/skin_blank_10.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75376 32699.2 445.324 6.60944 2 0.00138855 210.087 1 temp/skin_blank_10.mzML2975 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1371 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753745 48525.1 211.222 0.937087 2 0.000274658 293.098 1 temp/bld_plt2_trep_10_120_T1.mzML1371 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2794 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753744 35485.3 430.916 5.95575 2 0.00125122 210.087 1 temp/skin_04_60_FH.mzML2794 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1586 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753734 442760.0 248.973 5.3405 3 0.00158691 297.149 1 temp/skin_01_60_UB.mzML1586 1 CCMSLIB00005738623 1794 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753727 44038.2 277.342 0.0 4 0.0 279.232 1 temp/skin_10_480_UB.mzML1794 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1180 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753703 572888.0 181.042 13.4651 4 0.00402832 299.164 1 temp/skin_03_240_UB.mzML1180 1 CCMSLIB00003136870 2188 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753685 80607.2 343.364 2.15472 8 0.000610352 283.264 1 temp/bld_plt2_09_90_1.mzML2188 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1883 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753665 45009.6 286.457 3.41675 5 0.00062561 183.102 1 temp/skin_11_720_UB.mzML1883 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000221670 216 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753643 43211.5 32.7171 87.2535 4 0.0153656 176.118 1 temp/skin_10_60_UB.mzML216 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00013642900 1615 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75362 589213.0 247.82 5.3405 3 0.00158691 297.149 1 temp/skin_05_720_OF.mzML1615 1 CCMSLIB00013655185 958 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753597 41893.8 147.874 2.22732 6 0.000610352 274.031 1 temp/bld_plt1_03_360_1.mzML958 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013643520 1172 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753574 473218.0 181.453 12.139 4 0.00363159 299.164 1 temp/skin_10_360_OF.mzML1172 1 CCMSLIB00003135932 1350 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753565 83983.4 207.934 3.66676 5 0.000671387 183.102 1 temp/skin_04_1440_UB.mzML1350 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654623 1049 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753527 37092.0 159.179 3.67404 5 0.00109863 299.027 1 temp/bld_plt2_09_720_1.mzML1049 1 CCMSLIB00003135259 2744 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753513 41713.7 428.385 6.5368 2 0.00137329 210.087 1 temp/skin_09_90_FH.mzML2744 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651275 1566 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753512 79904.3 240.24 2.44313 6 0.000442505 181.122 1 temp/skin_07_120_UB.mzML1566 1 CCMSLIB00010114338 2210 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753509 42341.6 345.846 1.38061 6 0.000366211 265.253 1 temp/skin_08_240_UB.mzML2210 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013642900 1589 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753507 390747.0 247.151 4.41618 3 0.00131226 297.148 1 temp/skin_02_90_UB.mzML1589 1 CCMSLIB00003135259 2820 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753498 37045.3 439.28 6.5368 2 0.00137329 210.087 1 temp/skin_09_1440_OF.mzML2820 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1329 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753489 70437.1 208.711 3.25008 6 0.000595093 183.102 1 temp/skin_01_0_UB.mzML1329 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1632 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753476 535301.0 247.305 5.3405 3 0.00158691 297.149 1 temp/skin_11_30_OF.mzML1632 1 CCMSLIB00006679960 2434 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753466 189140.0 375.593 0.215472 9 6.10352e-05 283.263 1 temp/skin_04_60_UB.mzML2434 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010114338 2240 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753463 53415.9 344.217 0.920407 7 0.000244141 265.253 1 temp/skin_03_720_UB.mzML2240 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005762905 191 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753461 29425.4 29.1319 0.346605 4 7.62939e-05 220.118 1 temp/bld_plt1_08_600_1.mzML191 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1.0 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 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)/t7-/m0/s1 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00013655185 949 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753438 37701.5 146.872 2.56141 6 0.000701904 274.031 1 temp/bld_plt1_01_360_1.mzML949 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003136765 2209 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75343 106011.0 344.064 0.861887 10 0.000244141 283.263 1 temp/skin_04_1440_OF.mzML2209 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135932 1373 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753429 73361.7 211.278 3.66676 6 0.000671387 183.102 1 temp/skin_09_720_FH.mzML1373 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2663 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753409 45744.4 423.89 8.13469 2 0.00170898 210.088 1 temp/bld_plt2_01_240_1.mzML2663 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 172 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753406 79099.8 26.2938 85.5091 5 0.0156555 183.102 1 temp/skin_01_1440_FH.mzML172 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013649049 1900 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753402 306075.0 301.146 1.14489 8 0.000335693 293.211 1 temp/bld_plt1_05_1440_1.mzML1900 1 CCMSLIB00005464123 724 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753397 158548.0 112.211 80.8814 5 0.0136719 169.05 1 temp/skin_09_0_OF.mzML724 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013651299 1861 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753396 263140.0 283.495 0.132607 4 6.10352e-05 460.27 1 temp/skin_07_360_UB.mzML1861 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013654763 1371 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753394 53527.0 213.738 1.45768 2 0.000396729 272.165 1 temp/bld_plt1_03_480_1.mzML1371 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013651272 1895 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753377 66143.5 293.375 0.11907 3 3.05176e-05 256.3 1 temp/skin_10_90_FH.mzML1895 1 CCMSLIB00010125870 2633 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753375 32512.7 413.215 2.28367 5 0.000610352 267.269 1 temp/bld_plt2_09_240_1.mzML2633 1 stearic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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:CCMSLIB00010125870 CCMSLIB00013642900 1614 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753327 784287.0 247.603 5.4432 3 0.00161743 297.149 1 temp/skin_03_720_UB.mzML1614 1 CCMSLIB00013643520 1297 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753324 256881.0 199.22 11.0169 4 0.0032959 299.165 1 temp/skin_03_720_UB.mzML1297 1 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753323 512248.0 16.5588 0.454287 6 0.000106812 235.119 1 temp/skin_05_60_UB.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010140012 1420 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753317 30612.7 220.908 1.11341 3 0.000305176 274.092 1 temp/bld_plt2_03_120_1.mzML1420 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00013643520 1270 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753313 137815.0 199.542 12.853 4 0.00384521 299.164 1 temp/skin_07_120_FH.mzML1270 1 CCMSLIB00006367396 458 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753257 37082.1 71.3964 11.9516 3 0.003479 291.087 1 temp/skin_07_720_UB.mzML458 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013651150 157 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753245 111515.0 23.4003 1.84405 3 0.000396729 215.139 1 temp/skin_02_480_UB.mzML157 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005464123 633 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753234 311238.0 98.5864 80.4301 5 0.0135956 169.05 1 temp/skin_03_30_UB.mzML633 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013643520 1306 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753221 375160.0 198.567 12.037 4 0.00360107 299.164 1 temp/skin_03_360_OF.mzML1306 1 CCMSLIB00005738623 2657 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753198 39663.2 421.516 1.09291 5 0.000305176 279.232 1 temp/bld_plt2_05_0_1.mzML2657 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1595 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753195 770660.0 247.554 5.85401 2 0.0017395 297.149 1 temp/skin_02_90_OF.mzML1595 1 CCMSLIB00013643520 1188 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753189 440542.0 181.172 12.547 4 0.00375366 299.164 1 temp/skin_11_0_UB.mzML1188 1 CCMSLIB00005464123 714 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753168 253497.0 111.39 80.069 5 0.0135345 169.05 1 temp/skin_07_720_FH.mzML714 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135932 1766 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753165 41174.5 272.708 4.33344 6 0.000793457 183.102 1 temp/skin_09_120_FH.mzML1766 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2198 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75314 181646.0 343.467 0.437164 10 0.00012207 279.232 1 temp/skin_10_360_UB.mzML2198 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651150 154 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753122 140617.0 22.9211 2.62423 3 0.000564575 215.139 1 temp/skin_08_360_UB.mzML154 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013645344 1227 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753109 43795.2 192.043 83.3261 5 0.0150909 181.122 1 temp/skin_09_30_UB.mzML1227 1 CCMSLIB00013654623 1022 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7531 46475.9 158.836 3.36787 6 0.00100708 299.027 1 temp/bld_plt1_01_60_1.mzML1022 1 CCMSLIB00006113954 278 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753093 38552.5 42.7902 1.60544 2 0.000244141 152.071 1 temp/skin_07_60_OF.mzML278 1 Paracetamol - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 152.071 0.0 1.0 CC(=O)Nc1ccc(cc1)O InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 152.071 UPDATE-SINGLE-ANNOTATED-GOLD Gold C8H9NO2 RZVAJINKPMORJF-UHFFFAOYSA-N RZVAJINKPMORJF Benzenoids Phenols 1-hydroxy-2-unsubstituted benzenoids Small peptides Aminoacids Amino acids and Peptides|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006113954 CCMSLIB00013642144 159 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753081 212412.0 23.7241 7.41195 2 0.00210571 284.099 1 temp/skin_02_0_FH.mzML159 1 related spectra of 'penciclovir (Delta Mass:29.97)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 284.097 0.0 1.0 3.0 Positive PRIVATE-USER 284.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642144 CCMSLIB00013642900 1598 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75308 687263.0 247.589 4.41618 2 0.00131226 297.148 1 temp/skin_07_240_OF.mzML1598 1 CCMSLIB00003135932 684 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753059 188703.0 108.524 3.91676 5 0.000717163 183.102 1 temp/skin_07_120_OF.mzML684 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1274 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753058 183349.0 199.899 11.8329 4 0.00354004 299.164 1 temp/skin_01_90_OF.mzML1274 1 CCMSLIB00003137276 153 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753033 29134.8 23.1551 18.3643 5 0.00279236 152.057 1 temp/skin_01_30_OF.mzML153 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 152.054 0.0 1.0 73405 3.0 Positive GNPS-NIST14-MATCHES 152.054 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137276 CCMSLIB00005884957 189 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753032 80821.6 28.3397 85.1757 5 0.0155945 183.102 1 temp/skin_02_120_UB.mzML189 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643520 1296 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753028 244205.0 199.681 13.057 4 0.00390625 299.164 1 temp/skin_04_360_FH.mzML1296 1 CCMSLIB00013655151 314 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753027 32154.4 48.4801 2.66113 5 0.00062561 235.093 1 temp/bld_plt2_03_120_1.mzML314 1 CCMSLIB00013642870 1561 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.753008 63762.3 237.649 2.86435 6 0.000518799 181.122 1 temp/skin_03_0_UB.mzML1561 1 CCMSLIB00003135932 1831 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753002 46054.5 283.435 3.75009 6 0.000686646 183.102 1 temp/skin_08_0_UB.mzML1831 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000577480 2172 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.753001 127230.0 338.115 9.33259 2 0.0039978 428.374 1 temp/skin_07_30_FH.mzML2172 1 Sorbitane Monooleate - Polysorbate 20 in-source fragment LC-ESI qTof Lysate PDorrestein AMelnik M+H 428.37 0.0 0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 3.0 Positive GNPS-LIBRARY 428.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H44O6 NWGKJDSIEKMTRX-UHFFFAOYSA-N NWGKJDSIEKMTRX Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577480 CCMSLIB00013646220 1887 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75299 159494.0 287.187 1.34381 7 0.000396729 295.227 1 temp/skin_11_1440_OF.mzML1887 1 CCMSLIB00003135259 2654 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752975 33106.3 420.186 6.68207 2 0.00140381 210.087 1 temp/derm_000092388.mzML2654 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1162 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752966 376299.0 180.723 12.649 4 0.00378418 299.164 1 temp/skin_02_240_OF.mzML1162 1 CCMSLIB00003135932 1733 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752954 44138.7 269.558 4.41677 6 0.000808716 183.102 1 temp/skin_08_480_OF.mzML1733 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2211 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752951 163970.0 343.941 0.327873 7 9.15527e-05 279.232 1 temp/skin_07_1440_FH.mzML2211 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 730 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75294 180093.0 112.311 79.7982 5 0.0134888 169.049 1 temp/skin_09_0_FH.mzML730 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010139965 1520 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752928 43595.9 238.222 0.328653 6 0.000152588 464.283 1 temp/bld_plt2_04_360_1.mzML1520 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 464.283 499.297 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" BHTRKEVKTKCXOH-LBSADWJPSA-N 3.0 Positive MCE-DRUG 464.283 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:CCMSLIB00010139965 CCMSLIB00003135259 2765 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75292 36142.7 441.904 7.62627 2 0.00160217 210.088 1 temp/bld_plt2_08_360_1.mzML2765 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136956 2739 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752917 76500.6 432.474 3.65 2 0.00213623 585.271 1 temp/bld_plt2_09_90_1.mzML2739 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00013655185 955 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752907 38415.5 147.598 2.67278 5 0.000732422 274.031 1 temp/bld_plt1_05_60_1.mzML955 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013655151 616 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752886 26998.3 94.5661 2.98566 5 0.000701904 235.093 1 temp/bld_plt1_05_1440_1.mzML616 1 CCMSLIB00005436240 112 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752876 80630.4 16.4615 2.3404 2 0.000854492 365.106 1 temp/skin_08_480_OF.mzML112 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005464123 639 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752873 197096.0 99.8237 80.3398 5 0.0135803 169.05 1 temp/skin_01_60_OF.mzML639 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013643520 1274 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752862 253871.0 199.931 12.037 4 0.00360107 299.164 1 temp/skin_02_480_FH.mzML1274 1 CCMSLIB00003135259 2833 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752847 30605.2 443.249 6.31891 2 0.00132751 210.087 1 temp/skin_05_240_FH.mzML2833 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005464123 728 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752835 314482.0 113.898 80.069 5 0.0135345 169.05 1 temp/skin_03_30_UB.mzML728 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135932 1757 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752834 55724.9 269.302 3.50009 6 0.000640869 183.102 1 temp/skin_04_90_FH.mzML1757 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010133612 1859 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75283 66151.3 285.271 42.5688 2 0.0195923 460.269 1 temp/skin_10_480_OF.mzML1859 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013643520 1192 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752811 490020.0 181.273 12.955 4 0.00387573 299.164 1 temp/skin_03_600_OF.mzML1192 1 CCMSLIB00006367396 444 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752808 37753.9 68.6496 12.8952 3 0.00375366 291.086 1 temp/skin_08_1440_FH.mzML444 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00005738623 1966 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752791 29247.0 312.061 0.98362 6 0.000274658 279.232 1 temp/bld_plt1_08_600_1.mzML1966 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1623 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752768 857694.0 247.529 5.2378 3 0.0015564 297.149 1 temp/skin_05_120_OF.mzML1623 1 CCMSLIB00003135932 873 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752759 94969.9 137.135 3.08341 5 0.000564575 183.102 1 temp/skin_10_120_UB.mzML873 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1627 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752756 635360.0 248.656 6.05941 3 0.00180054 297.149 1 temp/skin_04_600_FH.mzML1627 1 CCMSLIB00003136765 2573 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752752 74509.6 413.292 0.754151 9 0.000213623 283.263 1 temp/bld_plt1_10_0_1.mzML2573 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013645344 1179 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752729 106491.0 183.038 84.2528 5 0.0152588 181.122 1 temp/skin_07_480_OF.mzML1179 1 CCMSLIB00000221715 291 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752682 34194.4 44.4202 5.31513 4 0.000930786 175.119 1 temp/skin_11_480_OF.mzML291 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00013642900 1631 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752681 672706.0 247.819 4.72429 3 0.00140381 297.149 1 temp/skin_03_120_FH.mzML1631 1 CCMSLIB00000221217 432 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752654 29586.9 66.1016 2.51616 3 0.000732422 291.086 1 temp/skin_02_1440_OF.mzML432 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005464123 718 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75264 278593.0 112.459 80.2496 5 0.0135651 169.05 1 temp/skin_07_600_UB.mzML718 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010132844 1662 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752634 1186580.0 258.961 0.220982 10 9.15527e-05 414.3 1 temp/bld_plt1_09_360_1.mzML1662 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00006679595 374 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752622 60854.0 56.7971 0.252808 2 4.57764e-05 181.072 1 temp/skin_08_600_FH.mzML374 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00003135932 1665 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75262 52974.4 256.541 3.41675 5 0.00062561 183.102 1 temp/skin_05_30_FH.mzML1665 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000209584 972 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752611 198278.0 149.991 0.531872 5 9.15527e-05 172.133 1 temp/skin_01_480_OF.mzML972 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00013642900 1619 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752585 358851.0 246.948 5.2378 3 0.0015564 297.149 1 temp/skin_03_30_FH.mzML1619 1 CCMSLIB00003135932 1341 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752578 75770.4 208.388 3.16674 6 0.000579834 183.102 1 temp/skin_02_480_OF.mzML1341 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013653020 1501 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752578 226586.0 228.112 0.72359 9 0.000213623 295.227 1 temp/skin_11_720_UB.mzML1501 1 CCMSLIB00003136765 2218 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752559 115750.0 342.268 0.107736 10 3.05176e-05 283.263 1 temp/skin_10_360_OF.mzML2218 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013643520 1170 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752556 351521.0 181.245 13.8731 4 0.00415039 299.164 1 temp/skin_05_30_FH.mzML1170 1 CCMSLIB00010140010 1402 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752549 33075.8 219.337 1.22475 4 0.000335693 274.092 1 temp/bld_plt1_02_0_1.mzML1402 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00013645344 1549 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75253 50288.8 237.634 84.4213 5 0.0152893 181.122 1 temp/skin_04_90_FH.mzML1549 1 CCMSLIB00003139097 2444 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752528 31427.2 379.328 0.297962 4 9.15527e-05 307.263 1 temp/skin_07_600_UB.mzML2444 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 1.0 1783842 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- 3.0 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 CCMSLIB00000578056 943 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752524 105398.0 139.253 79.6054 4 0.0129852 163.133 1 temp/diphen_calcurve_25ngmL_2_1.mzML943 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00005464123 725 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752512 231308.0 116.554 80.3398 5 0.0135803 169.05 1 temp/skin_10_0_FH.mzML725 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005464123 683 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7525 183782.0 107.815 81.062 5 0.0137024 169.05 1 temp/skin_09_360_UB.mzML683 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010133733 873 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752488 62946.5 134.475 0.821986 5 0.000274658 334.139 1 temp/skin_04_60_FH.mzML873 1 Golotimod ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 334.14 333.132 1.0 N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O """InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1""" CATMPQFFVNKDEY-YPMHNXCESA-N 3.0 Positive MCE-DRUG 334.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 CATMPQFFVNKDEY-YPMHNXCESA-N CATMPQFFVNKDEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133733 CCMSLIB00003135932 1129 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752473 198366.0 176.621 2.5834 5 0.000473022 183.101 1 temp/skin_05_60_UB.mzML1129 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010118559 1583 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752458 101004.0 243.236 2.40785 5 0.000411987 171.102 1 temp/skin_04_1440_UB.mzML1583 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00013642900 1577 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752433 607827.0 247.365 5.4432 3 0.00161743 297.149 1 temp/skin_01_600_FH.mzML1577 1 CCMSLIB00013642900 1576 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752421 450659.0 247.448 5.13509 3 0.00152588 297.149 1 temp/skin_07_60_OF.mzML1576 1 CCMSLIB00013642900 1632 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752418 380283.0 248.806 4.41618 3 0.00131226 297.148 1 temp/skin_11_0_UB.mzML1632 1 CCMSLIB00005465665 1502 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752412 71731.0 233.418 1.05169 9 0.000488281 464.283 1 temp/derm_000092376.mzML1502 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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 1.0 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=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""" 1.0 Positive BILELIB19 464.283 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:CCMSLIB00005465665 CCMSLIB00013651299 1826 ccms_peak/raw_data/derm_000092381.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75241 292070.0 283.539 0.861948 4 0.000396729 460.269 1 temp/derm_000092381.mzML1826 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010149160 2234 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752408 54779.8 347.446 0.609876 5 0.000366211 600.469 1 temp/derm_000092452.mzML2234 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135259 2751 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752404 43792.4 430.437 6.82733 2 0.00143433 210.087 1 temp/skin_08_1440_UB.mzML2751 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1575 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752394 575948.0 246.518 5.2378 2 0.0015564 297.149 1 temp/skin_02_0_UB.mzML1575 1 CCMSLIB00000567955 2318 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752393 64756.1 353.325 1.19359 6 0.000335693 281.247 1 temp/skin_03_1440_FH.mzML2318 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010114338 2158 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752382 28384.2 343.261 0.0 6 0.0 265.253 1 temp/bld_plt1_08_600_1.mzML2158 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013642900 1603 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752372 399135.0 247.193 5.4432 3 0.00161743 297.149 1 temp/skin_05_30_FH.mzML1603 1 CCMSLIB00003139097 2509 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75237 66962.4 401.73 1.68845 4 0.000518799 307.264 1 temp/bld_plt2_10_30_1.mzML2509 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 1.0 1783842 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- 3.0 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 CCMSLIB00006682566 330 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752363 62773.4 49.7987 0.259941 5 4.57764e-05 176.103 1 temp/skin_05_90_UB.mzML330 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA032116 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006682566 CCMSLIB00000578056 1074 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75236 29294.3 166.053 80.5408 4 0.0131378 163.133 1 temp/bld_plt2_01_480_1.mzML1074 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00010152336 2596 ccms_peak/raw_data/skin_blank_11.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752329 29721.2 386.186 0.846858 3 0.000305176 360.363 1 temp/skin_blank_11.mzML2596 1 Cetalkonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 360.362 360.362 1.0 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 3.0 Positive MCE-DRUG 360.362 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QDYLMAYUEZBUFO-UHFFFAOYSA-N QDYLMAYUEZBUFO Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152336 CCMSLIB00013645344 1533 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752328 90358.6 236.836 84.8426 5 0.0153656 181.122 1 temp/skin_08_30_OF.mzML1533 1 CCMSLIB00013647456 1490 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75231 216499.0 229.06 1.65392 9 0.000488281 295.227 1 temp/skin_03_240_FH.mzML1490 1 CCMSLIB00010114338 2251 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752304 61598.9 344.892 1.84081 7 0.000488281 265.253 1 temp/skin_04_360_OF.mzML2251 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003138966 1589 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752295 171089.0 242.75 2.40785 5 0.000411987 171.102 1 temp/skin_04_480_FH.mzML1589 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00010133612 1865 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752289 85644.1 283.864 42.9004 2 0.0197449 460.269 1 temp/skin_11_60_OF.mzML1865 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013642900 1639 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752283 499824.0 249.005 5.13509 3 0.00152588 297.149 1 temp/skin_03_90_FH.mzML1639 1 CCMSLIB00003135259 2776 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752276 39574.6 433.122 6.5368 2 0.00137329 210.087 1 temp/skin_08_0_FH.mzML2776 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1176 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752256 461249.0 181.188 13.2611 4 0.00396729 299.164 1 temp/skin_03_30_OF.mzML1176 1 CCMSLIB00003135932 1778 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752246 45523.8 273.177 4.0001 6 0.000732422 183.102 1 temp/skin_09_90_FH.mzML1778 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1731 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752223 41643.9 269.471 4.2501 5 0.000778198 183.102 1 temp/skin_10_60_UB.mzML1731 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2572 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752183 21733.8 409.292 0.437164 4 0.00012207 279.232 1 temp/bld_plt1_11_90_1.mzML2572 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1181 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752182 407000.0 181.598 13.3631 4 0.0039978 299.164 1 temp/skin_05_1440_UB.mzML1181 1 CCMSLIB00013651299 1820 ccms_peak/raw_data/derm_000092429.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752182 242708.0 281.986 0.861948 3 0.000396729 460.269 1 temp/derm_000092429.mzML1820 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013647180 1631 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752181 46241.6 250.396 0.728564 7 0.000213623 293.211 1 temp/skin_04_60_FH.mzML1631 1 CCMSLIB00013651150 156 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752176 139065.0 23.6272 3.04978 3 0.000656128 215.139 1 temp/skin_09_1440_FH.mzML156 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013651747 2067 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752145 39064.2 316.178 0.888169 3 0.000366211 412.322 1 temp/skin_03_360_FH.mzML2067 1 CCMSLIB00010133244 110 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752133 495424.0 16.2805 0.389389 6 9.15527e-05 235.119 1 temp/skin_07_360_OF.mzML110 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013643520 1195 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752116 698737.0 180.307 12.241 4 0.00366211 299.164 1 temp/skin_11_240_FH.mzML1195 1 CCMSLIB00010138887 1648 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752103 229929.0 257.736 0.515624 11 0.000213623 414.301 1 temp/bld_plt1_10_600_1.mzML1648 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 0.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010138887 CCMSLIB00010145118 1631 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752091 34386.3 244.777 0.520604 2 0.000152588 293.098 1 temp/bld_plt2_blk_01.mzML1631 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013642900 1623 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752088 1407070.0 247.246 5.13509 3 0.00152588 297.149 1 temp/skin_03_600_UB.mzML1623 1 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752077 155245.0 16.9092 0.129796 6 3.05176e-05 235.119 1 temp/skin_05_1440_OF.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013647649 1794 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752072 50160.1 276.735 2.95087 6 0.000823975 279.232 1 temp/skin_10_360_OF.mzML1794 1 CCMSLIB00005746713 1089 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752056 112714.0 171.623 1.34446 4 0.000488281 363.18 1 temp/skin_10_90_UB.mzML1089 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003135932 1898 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752055 37826.4 288.851 4.08343 5 0.000747681 183.102 1 temp/skin_11_60_OF.mzML1898 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003138721 1748 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752024 38830.5 275.67 3.75834 9 0.00134277 357.279 1 temp/bld_plt1_02_0_1.mzML1748 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-2H2O 357.278 0.0 1.0 474259 3.0 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138721 CCMSLIB00003135259 2838 ccms_peak/raw_data/skin_blank_23.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752018 33976.8 424.531 6.5368 2 0.00137329 210.087 1 temp/skin_blank_23.mzML2838 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2221 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752009 349912.0 342.525 0.874329 9 0.000244141 279.232 1 temp/skin_04_720_UB.mzML2221 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006118423 729 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752004 403788.0 114.744 80.7009 3 0.0136414 169.05 1 temp/skin_07_240_FH.mzML729 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013651299 1819 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.752004 260869.0 284.474 0.265215 4 0.00012207 460.27 1 temp/bld_plt2_08_60_1.mzML1819 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010108593 260 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.752004 141375.0 40.2275 2.0212 2 0.000335693 166.086 1 temp/bld_plt1_01_360_1.mzML260 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00000209586 958 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751997 113855.0 151.301 1.15239 6 0.000198364 172.133 1 temp/skin_09_60_UB.mzML958 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00013651299 1812 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751978 230097.0 284.218 0.265215 4 0.00012207 460.27 1 temp/bld_plt2_10_240_1.mzML1812 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000209584 966 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751977 454189.0 150.485 0.620517 5 0.000106812 172.133 1 temp/skin_09_600_OF.mzML966 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00010132844 1643 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75197 727438.0 257.889 0.810266 10 0.000335693 414.301 1 temp/bld_plt1_07_240_1.mzML1643 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00013643520 1202 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751968 688526.0 180.611 11.7309 4 0.00350952 299.164 1 temp/skin_11_480_UB.mzML1202 1 CCMSLIB00003135932 464 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751955 217334.0 73.2404 3.83343 5 0.000701904 183.102 1 temp/skin_01_600_FH.mzML464 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1661 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751947 40793.3 257.984 3.66676 5 0.000671387 183.102 1 temp/skin_10_720_FH.mzML1661 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1643 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751944 742958.0 248.272 5.6486 3 0.00167847 297.149 1 temp/skin_11_240_FH.mzML1643 1 CCMSLIB00013643520 1159 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751938 366716.0 181.225 13.1591 4 0.00393677 299.164 1 temp/skin_02_720_OF.mzML1159 1 CCMSLIB00003136765 2202 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751934 104181.0 342.001 1.18509 10 0.000335693 283.263 1 temp/skin_08_240_FH.mzML2202 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013645927 2207 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751922 55138.6 337.249 0.31011 7 9.15527e-05 295.227 1 temp/skin_03_60_UB.mzML2207 1 CCMSLIB00003136765 2176 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751918 86075.8 344.265 2.15472 10 0.000610352 283.264 1 temp/bld_plt1_07_240_1.mzML2176 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013645344 1548 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751916 57056.8 237.675 84.5056 5 0.0153046 181.122 1 temp/skin_03_0_FH.mzML1548 1 CCMSLIB00000205903 151 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751897 33219.2 22.2413 2.0258 4 0.000488281 241.031 1 temp/bld_plt2_trep_10_120_T3.mzML151 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00010129864 2069 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751884 75481.3 316.463 2.59049 4 0.00106812 412.322 1 temp/skin_03_600_FH.mzML2069 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00005884957 1807 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751868 84257.8 281.579 29.9198 6 0.00547791 183.081 1 temp/derm_000092374.mzML1807 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651299 1824 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751866 219400.0 285.134 0.72934 4 0.000335693 460.269 1 temp/skin_02_0_UB.mzML1824 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013642900 1622 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751851 589917.0 246.436 4.92969 3 0.00146484 297.149 1 temp/skin_05_240_OF.mzML1622 1 CCMSLIB00006679960 2452 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75185 26056.3 382.337 1.72377 7 0.000488281 283.263 1 temp/skin_10_600_FH.mzML2452 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010133244 118 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751844 219438.0 17.4093 0.194694 6 4.57764e-05 235.119 1 temp/skin_03_30_OF.mzML118 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010139965 1480 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751843 55733.1 234.013 0.723036 7 0.000335693 464.283 1 temp/derm_000092433.mzML1480 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 464.283 499.297 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" BHTRKEVKTKCXOH-LBSADWJPSA-N 3.0 Positive MCE-DRUG 464.283 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:CCMSLIB00010139965 CCMSLIB00006366412 341 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751837 35496.5 52.7603 13.9436 3 0.00405884 291.086 1 temp/skin_01_90_FH.mzML341 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00003135259 2668 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751835 34005.8 424.964 7.55364 2 0.00158691 210.088 1 temp/bld_plt1_09_600_1.mzML2668 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013653020 1496 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751822 186731.0 229.634 0.31011 9 9.15527e-05 295.227 1 temp/skin_03_1440_OF.mzML1496 1 CCMSLIB00000209584 958 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751821 212355.0 150.044 1.77291 5 0.000305176 172.133 1 temp/skin_01_480_UB.mzML958 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00013651150 160 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751821 189695.0 23.4515 2.41145 3 0.000518799 215.139 1 temp/skin_04_30_UB.mzML160 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013643520 1195 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751813 473419.0 181.731 12.853 4 0.00384521 299.164 1 temp/skin_03_60_OF.mzML1195 1 CCMSLIB00005738623 2529 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751781 21252.4 402.034 1.2022 4 0.000335693 279.232 1 temp/bld_plt1_trep_09_120_T1.mzML2529 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005883946 431 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751752 12596.4 66.9449 63.759 3 0.0130768 205.084 1 temp/skin_09_120_FH.mzML431 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00000567955 2553 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751751 39669.7 396.86 2.38718 8 0.000671387 281.248 1 temp/skin_02_60_FH.mzML2553 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643520 1165 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751747 304421.0 180.712 12.343 4 0.00369263 299.164 1 temp/skin_09_480_OF.mzML1165 1 CCMSLIB00013642900 1611 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751741 481377.0 247.738 5.13509 3 0.00152588 297.149 1 temp/skin_05_120_FH.mzML1611 1 CCMSLIB00013654764 1277 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751695 61981.4 200.882 7.24641 2 0.00175476 242.154 1 temp/bld_plt1_01_120_1.mzML1277 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 1.0 3.0 Positive PRIVATE-USER 242.156 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654764 CCMSLIB00005738623 2666 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751686 26054.1 426.685 0.546456 4 0.000152588 279.232 1 temp/bld_plt1_04_240_1.mzML2666 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1282 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751669 158085.0 200.001 12.037 4 0.00360107 299.164 1 temp/skin_02_360_OF.mzML1282 1 CCMSLIB00013645994 1495 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751669 69332.4 229.271 0.990772 6 0.000274658 277.216 1 temp/skin_11_360_FH.mzML1495 1 CCMSLIB00003135259 2904 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751664 26768.4 452.162 6.89996 2 0.00144958 210.087 1 temp/skin_01_60_OF.mzML2904 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654763 1377 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751613 56804.5 213.5 1.00916 3 0.000274658 272.165 1 temp/derm_000092376.mzML1377 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013642900 1639 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751605 421079.0 248.92 5.6486 4 0.00167847 297.149 1 temp/skin_03_90_UB.mzML1639 1 CCMSLIB00013643520 1180 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751605 705759.0 181.01 12.343 4 0.00369263 299.164 1 temp/skin_11_600_FH.mzML1180 1 CCMSLIB00003135969 1556 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7516 92101.2 243.724 3.29964 6 0.000564575 171.101 1 temp/skin_02_480_FH.mzML1556 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135969 CCMSLIB00013642738 2258 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751581 93400.6 346.665 3.67316 4 0.0012207 332.331 1 temp/skin_08_360_FH.mzML2258 1 CCMSLIB00005738636 211 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751558 28995.9 33.1781 0.69321 3 0.000152588 220.118 1 temp/bld_plt1_10_120_1.mzML211 1 Massbank:RP012301 Pantothenic acid|D-pantothenic acid|3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid ESI qTof Isolated Massbank Massbank M+H 220.118 0.0 1.0 61-67-6 CC(C)(CO)C(O)C(=O)NCCC(O)=O 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) 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00005738636 CCMSLIB00003135932 1375 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751547 89656.1 211.774 3.41675 6 0.00062561 183.102 1 temp/skin_04_240_UB.mzML1375 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2693 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751543 39348.6 413.977 0.323208 8 9.15527e-05 283.263 1 temp/skin_04_360_OF.mzML2693 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005464123 706 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751541 283316.0 110.81 80.5204 5 0.0136108 169.05 1 temp/skin_07_720_OF.mzML706 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013642900 1588 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75154 445704.0 246.411 5.2378 3 0.0015564 297.149 1 temp/skin_02_120_OF.mzML1588 1 CCMSLIB00013642900 1623 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751537 784507.0 248.364 4.51888 3 0.00134277 297.149 1 temp/skin_03_240_UB.mzML1623 1 CCMSLIB00005762905 195 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751507 26114.1 30.2868 0.623889 5 0.000137329 220.118 1 temp/bld_plt1_01_120_1.mzML195 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1.0 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 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)/t7-/m0/s1 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00005464123 690 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751471 190022.0 106.573 81.062 5 0.0137024 169.05 1 temp/skin_09_120_UB.mzML690 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005738623 2244 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751457 220049.0 343.826 0.765038 8 0.000213623 279.232 1 temp/skin_04_360_OF.mzML2244 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654623 1028 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751445 37169.6 158.846 3.46992 5 0.0010376 299.027 1 temp/bld_plt2_03_720_1.mzML1028 1 CCMSLIB00013643520 1184 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751424 532557.0 179.973 12.955 4 0.00387573 299.164 1 temp/skin_11_90_OF.mzML1184 1 CCMSLIB00010114338 2258 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75142 86965.5 344.29 1.72576 8 0.000457764 265.253 1 temp/skin_03_360_OF.mzML2258 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135932 1138 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75142 213627.0 176.759 3.58342 5 0.000656128 183.102 1 temp/skin_10_240_FH.mzML1138 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651150 161 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751419 193077.0 23.7905 1.9859 3 0.000427246 215.139 1 temp/skin_04_360_UB.mzML161 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013643520 1172 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75141 449912.0 182.449 11.935 4 0.00357056 299.164 1 temp/skin_02_60_FH.mzML1172 1 CCMSLIB00000567955 2271 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75141 33359.2 355.198 1.3021 6 0.000366211 281.247 1 temp/skin_08_240_OF.mzML2271 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 2209 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751408 116083.0 342.425 0.0 8 0.0 279.232 1 temp/skin_07_720_FH.mzML2209 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010132843 1643 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751381 1044300.0 258.027 0.515624 10 0.000213623 414.301 1 temp/bld_plt2_04_360_1.mzML1643 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00010129864 2014 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751364 41882.3 312.149 0.666127 3 0.000274658 412.321 1 temp/derm_000092449.mzML2014 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00005738623 2666 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751364 16839.8 423.288 0.874329 5 0.000244141 279.232 1 temp/bld_plt1_10_600_1.mzML2666 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010125664 2650 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751363 23832.7 412.566 2.07092 7 0.000549316 265.252 1 temp/skin_03_0_OF.mzML2650 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00005738623 2100 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751361 56532.4 323.242 1.53008 5 0.000427246 279.232 1 temp/skin_04_240_UB.mzML2100 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679126 1185 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751348 131753.0 183.644 0.184853 3 3.05176e-05 165.091 1 temp/skin_10_30_FH.mzML1185 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00013651299 1800 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75133 365554.0 284.427 0.132607 4 6.10352e-05 460.27 1 temp/bld_plt1_05_480_1.mzML1800 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006679960 2201 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751326 49611.1 342.163 0.538679 7 0.000152588 283.263 1 temp/skin_10_0_UB.mzML2201 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013643520 1183 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751324 546156.0 181.466 11.7309 4 0.00350952 299.164 1 temp/skin_05_360_OF.mzML1183 1 CCMSLIB00010135642 1553 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751309 65143.7 236.469 0.203305 8 9.15527e-05 450.321 1 temp/derm_000092452.mzML1553 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013642900 1607 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751306 325317.0 246.955 6.26482 3 0.00186157 297.149 1 temp/skin_05_90_OF.mzML1607 1 CCMSLIB00010152595 2217 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751304 340085.0 342.368 0.218639 2 6.10352e-05 279.159 1 temp/skin_10_60_OF.mzML2217 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152595 CCMSLIB00013655185 951 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75129 39517.1 147.506 2.56141 6 0.000701904 274.031 1 temp/bld_plt1_09_1440_1.mzML951 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005738623 1803 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75129 50938.0 275.61 0.655747 5 0.000183105 279.232 1 temp/skin_04_600_FH.mzML1803 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010149160 2167 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751278 66366.2 333.846 0.711522 5 0.000427246 600.468 1 temp/skin_04_720_UB.mzML2167 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00000567955 2357 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751254 63569.5 362.539 1.3021 7 0.000366211 281.247 1 temp/skin_04_60_FH.mzML2357 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000209584 998 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751246 160455.0 150.34 1.24103 5 0.000213623 172.133 1 temp/skin_11_90_FH.mzML998 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00013642738 2225 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751235 128765.0 351.993 3.21402 4 0.00106812 332.331 1 temp/derm_000092407.mzML2225 1 CCMSLIB00005883946 442 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751227 20892.2 68.2558 64.7262 3 0.0132751 205.084 1 temp/skin_03_1440_OF.mzML442 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00006366412 515 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751181 31384.8 80.2017 12.5807 3 0.00366211 291.086 1 temp/skin_01_120_FH.mzML515 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005738623 2233 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75116 143359.0 344.173 1.2022 7 0.000335693 279.232 1 temp/skin_04_1440_UB.mzML2233 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2943 ccms_peak/raw_data/skin_blank_26.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751157 33382.5 440.381 6.31891 2 0.00132751 210.087 1 temp/skin_blank_26.mzML2943 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2220 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751151 258780.0 343.178 0.218582 7 6.10352e-05 279.232 1 temp/skin_02_240_OF.mzML2220 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013644688 1906 ccms_peak/raw_data/skin_blank_26.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751141 59264.7 284.538 1.6903 2 0.000671387 397.201 1 temp/skin_blank_26.mzML1906 1 CCMSLIB00013650613 2204 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751127 56343.9 351.777 3.05811 9 0.00106812 349.274 1 temp/bld_plt2_05_30_1.mzML2204 1 CCMSLIB00003135932 731 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751078 238480.0 112.021 4.58345 5 0.000839233 183.102 1 temp/skin_09_90_OF_20200811221253.mzML731 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010133244 108 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751073 526074.0 16.1261 0.0648982 6 1.52588e-05 235.119 1 temp/skin_09_600_UB.mzML108 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135259 2960 ccms_peak/raw_data/skin_blank_21.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75107 31038.8 443.451 7.26312 2 0.00152588 210.088 1 temp/skin_blank_21.mzML2960 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006366412 342 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751069 33188.5 51.9942 13.1049 3 0.0038147 291.086 1 temp/skin_03_240_OF.mzML342 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00003136870 2562 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751065 39707.8 393.86 1.18509 8 0.000335693 283.263 1 temp/skin_03_600_FH.mzML2562 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013642900 1607 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751062 333302.0 246.88 5.6486 3 0.00167847 297.149 1 temp/skin_04_120_OF.mzML1607 1 CCMSLIB00000567923 2115 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75106 57797.3 329.115 2.38718 9 0.000671387 281.248 1 temp/skin_07_1440_OF.mzML2115 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013643526 159 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751049 121695.0 23.4434 0.567401 5 0.00012207 215.139 1 temp/skin_03_90_FH.mzML159 1 CCMSLIB00013643520 1283 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.751022 155067.0 200.141 12.343 4 0.00369263 299.164 1 temp/skin_05_60_UB.mzML1283 1 CCMSLIB00003135932 1153 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.751014 297308.0 175.672 4.16677 4 0.000762939 183.102 1 temp/skin_11_720_FH.mzML1153 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1182 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750977 714241.0 180.142 12.139 4 0.00363159 299.164 1 temp/skin_11_720_FH.mzML1182 1 CCMSLIB00000567955 2328 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750961 60135.5 354.878 1.73613 5 0.000488281 281.247 1 temp/skin_11_1440_OF.mzML2328 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651150 160 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75096 268844.0 23.525 1.84405 3 0.000396729 215.139 1 temp/skin_04_0_UB.mzML160 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135932 2006 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750957 49363.2 307.461 4.41677 6 0.000808716 183.102 1 temp/skin_01_480_OF.mzML2006 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1169 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750943 399724.0 180.493 12.241 4 0.00366211 299.164 1 temp/skin_07_720_UB.mzML1169 1 CCMSLIB00013642900 1617 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750942 302031.0 249.15 4.62158 3 0.00137329 297.149 1 temp/skin_10_360_OF.mzML1617 1 CCMSLIB00005767999 1768 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750938 36048.7 276.311 0.95986 2 0.000274658 286.144 1 temp/skin_04_60_OF.mzML1768 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767999 CCMSLIB00013642900 1589 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.75093 600771.0 247.838 5.4432 3 0.00161743 297.149 1 temp/skin_10_90_UB.mzML1589 1 CCMSLIB00013643520 1289 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750909 180103.0 199.341 11.8329 4 0.00354004 299.164 1 temp/skin_05_60_FH.mzML1289 1 CCMSLIB00003135259 2533 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750907 29840.2 403.898 8.20732 2 0.00172424 210.088 1 temp/bld_plt1_05_600_1.mzML2533 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1583 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750899 879132.0 247.875 5.75131 2 0.00170898 297.149 1 temp/skin_07_90_FH.mzML1583 1 CCMSLIB00000209584 1729 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750891 87845.0 262.585 0.886453 5 0.000152588 172.133 1 temp/skin_11_120_UB.mzML1729 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00013643520 1159 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750866 258407.0 182.011 12.547 5 0.00375366 299.164 1 temp/skin_01_360_FH.mzML1159 1 CCMSLIB00010144743 144 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750854 44599.9 21.4763 1.2591 2 0.000274658 218.138 1 temp/bld_plt2_09_240_1.mzML144 1 Propionyl-L-Carnitine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 218.139 218.139 1.0 CCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C """InChI=1S/C10H19NO4/c1-5-10(14)15-8(6-9(12)13)7-11(2,3)4/h8H,5-7H2,1-4H3/p+1/t8-/m1/s1""" UFAHZIUFPNSHSL-MRVPVSSYSA-O 3.0 Positive MCE-DRUG 218.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze UFAHZIUFPNSHSL-MRVPVSSYSA-O UFAHZIUFPNSHSL Lipids and lipid-like molecules Fatty Acyls Fatty acid esters mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010144743 CCMSLIB00013643520 1169 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750832 301471.0 181.312 13.1591 4 0.00393677 299.164 1 temp/skin_07_600_UB.mzML1169 1 CCMSLIB00013653020 1473 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750827 177517.0 228.636 0.82696 9 0.000244141 295.227 1 temp/skin_08_60_OF.mzML1473 1 CCMSLIB00000567955 1890 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750821 54011.2 292.687 2.27867 6 0.000640869 281.248 1 temp/skin_10_90_FH.mzML1890 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136870 2179 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750818 82195.0 343.367 1.72377 8 0.000488281 283.263 1 temp/bld_plt2_02_120_1.mzML2179 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010132843 1648 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750815 146139.0 259.144 0.589284 11 0.000244141 414.301 1 temp/bld_plt1_05_60_1.mzML1648 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00006366412 612 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750814 26079.0 94.6069 13.2097 3 0.00384521 291.086 1 temp/skin_04_90_FH.mzML612 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00010145118 1538 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750811 39765.9 239.957 0.104121 2 3.05176e-05 293.098 1 temp/bld_plt2_10_240_1.mzML1538 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1714 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750807 50996.1 267.901 4.58345 5 0.000839233 183.102 1 temp/skin_05_720_FH.mzML1714 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010125664 2277 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750758 16951.9 347.712 1.84081 5 0.000488281 265.253 1 temp/skin_11_120_OF.mzML2277 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00003135932 911 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750749 98099.8 142.881 3.91676 5 0.000717163 183.102 1 temp/skin_01_480_UB.mzML911 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010114338 2149 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750722 37532.0 343.342 0.575254 7 0.000152588 265.253 1 temp/bld_plt1_04_240_1.mzML2149 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135932 461 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750719 212430.0 71.7345 3.83343 5 0.000701904 183.102 1 temp/skin_01_120_FH.mzML461 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000568347 2502 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750718 50381.1 390.776 1.51656 4 0.000549316 362.212 1 temp/skin_05_480_OF.mzML2502 1 MoNA:586455 [(2R)-2-ethylhexyl] 2-cyano-3,3-diphenylprop-2-enoate LC-ESI qTof Isolated MoNA MoNA M+H 362.211 361.204 1.0 CCCC[C@@H](CC)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1 3.0 Positive MONA 362.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H30O2 FMJSMJQBSVNSBF-LJQANCHMSA-N FMJSMJQBSVNSBF Benzenoids Benzene and substituted derivatives Diphenylmethanes Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000568347 CCMSLIB00000567955 2312 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750708 49764.8 354.792 2.27867 5 0.000640869 281.248 1 temp/skin_09_600_FH.mzML2312 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013642900 1631 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750693 660865.0 249.047 5.3405 3 0.00158691 297.149 1 temp/skin_11_1440_FH.mzML1631 1 CCMSLIB00010133244 116 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75067 669218.0 16.7771 0.259593 6 6.10352e-05 235.119 1 temp/skin_07_600_OF.mzML116 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135259 2826 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750662 41132.3 434.96 7.48101 2 0.00157166 210.088 1 temp/skin_02_1440_UB.mzML2826 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 943 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750657 79818.3 150.257 3.08341 5 0.000564575 183.102 1 temp/skin_08_90_FH.mzML943 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1624 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750656 383025.0 248.981 5.4432 2 0.00161743 297.149 1 temp/skin_08_360_FH.mzML1624 1 CCMSLIB00005463897 1847 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750646 53934.0 291.737 0.0854167 10 3.05176e-05 357.279 1 temp/bld_plt1_03_90_1.mzML1847 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00003134732 2313 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750638 38575.1 364.612 2.03255 3 0.000610352 300.29 1 temp/skin_07_60_FH.mzML2313 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 1.0 544310 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) 3.0 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 CCMSLIB00003135932 1866 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750634 41545.3 292.036 4.16677 6 0.000762939 183.102 1 temp/skin_01_1440_FH.mzML1866 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000221217 333 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750626 28131.5 50.3336 1.88712 3 0.000549316 291.086 1 temp/skin_07_480_UB.mzML333 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013643520 1160 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750614 353407.0 181.165 13.057 4 0.00390625 299.164 1 temp/skin_02_1440_FH.mzML1160 1 CCMSLIB00003135932 1979 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750592 37362.2 304.32 3.41675 5 0.00062561 183.102 1 temp/skin_05_120_FH.mzML1979 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651150 159 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750567 186711.0 23.5487 2.2696 3 0.000488281 215.139 1 temp/skin_02_600_OF.mzML159 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00010149160 2167 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750552 67681.1 330.795 1.3214 5 0.000793457 600.467 1 temp/skin_03_90_FH.mzML2167 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135796 1010 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750546 31258.3 155.757 0.450391 3 0.00012207 271.032 1 temp/bld_plt1_08_600_1.mzML1010 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00000567955 2271 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75054 61394.1 355.095 2.7127 5 0.000762939 281.248 1 temp/skin_08_120_FH.mzML2271 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 1514 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750539 65966.8 234.384 4.16677 6 0.000762939 183.102 1 temp/skin_10_600_FH.mzML1514 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1808 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750538 131334.0 284.755 0.198911 3 9.15527e-05 460.27 1 temp/bld_plt1_01_360_1.mzML1808 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006366743 441 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750526 26351.3 67.8218 13.1049 2 0.0038147 291.086 1 temp/skin_11_360_UB.mzML441 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005883630 155 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750522 35418.2 23.3882 2.0762 4 0.000350952 169.036 1 temp/bld_plt2_09_240_1.mzML155 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00006682566 366 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750512 50620.4 55.7467 0.606529 5 0.000106812 176.103 1 temp/skin_03_240_UB.mzML366 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA032116 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006682566 CCMSLIB00005884958 184 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750504 68408.9 27.466 86.5092 4 0.0158386 183.102 1 temp/skin_07_90_FH.mzML184 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00013642900 1590 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750494 662395.0 247.385 5.3405 2 0.00158691 297.149 1 temp/skin_02_360_OF.mzML1590 1 CCMSLIB00003135259 2609 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750481 37433.0 413.092 6.5368 2 0.00137329 210.087 1 temp/bld_plt1_02_90_1.mzML2609 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643816 1682 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750475 62426.6 254.861 3.14779 7 0.00088501 281.154 1 temp/skin_11_600_OF.mzML1682 1 CCMSLIB00003135932 1676 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750462 90617.1 256.23 4.2501 6 0.000778198 183.102 1 temp/skin_03_480_UB.mzML1676 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000205903 152 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75046 35591.4 22.5751 2.78548 4 0.000671387 241.032 1 temp/bld_plt1_trep_10_120_T2.mzML152 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00000567955 2130 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75045 25268.6 328.488 1.3021 6 0.000366211 281.247 1 temp/skin_05_120_UB.mzML2130 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2779 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750413 32719.9 427.16 7.33575 2 0.00154114 210.088 1 temp/bld_plt1_blk_05.mzML2779 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655185 980 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750413 33242.3 145.781 2.00459 6 0.000549316 274.031 1 temp/derm_000092375.mzML980 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003138721 1816 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750406 51741.1 287.821 3.50209 9 0.00125122 357.279 1 temp/bld_plt2_03_720_1.mzML1816 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-2H2O 357.278 0.0 1.0 474259 3.0 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138721 CCMSLIB00005731255 2370 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750347 57040.4 362.169 2.27867 7 0.000640869 281.248 1 temp/skin_11_480_FH.mzML2370 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013642900 1612 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750338 417020.0 249.156 4.41618 3 0.00131226 297.148 1 temp/skin_07_600_UB.mzML1612 1 CCMSLIB00006680054 1474 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750326 116680.0 224.631 1.11255 14 0.000518799 466.317 1 temp/derm_000092378.mzML1474 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038723 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680054 CCMSLIB00010149160 2156 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750313 55982.6 331.064 0.406584 5 0.000244141 600.468 1 temp/skin_03_0_FH.mzML2156 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013655151 407 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750299 31859.2 63.4311 2.85585 5 0.000671387 235.093 1 temp/bld_plt1_trep_10_120_T2.mzML407 1 CCMSLIB00005464123 536 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750275 43609.7 83.8831 80.5204 5 0.0136108 169.05 1 temp/skin_01_60_OF.mzML536 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013643520 1181 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750265 541283.0 180.493 12.547 4 0.00375366 299.164 1 temp/skin_03_600_FH.mzML1181 1 CCMSLIB00006681219 204 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75025 246207.0 30.2026 0.435669 4 7.62939e-05 175.119 1 temp/skin_05_0_UB.mzML204 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010132844 1641 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75023 303264.0 259.177 0.0736605 10 3.05176e-05 414.3 1 temp/bld_plt1_05_1440_1.mzML1641 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00003135259 3056 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750221 23199.6 482.838 6.5368 2 0.00137329 210.087 1 temp/derm_000092386.mzML3056 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651149 2003 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750212 44495.8 316.064 1.75728 7 0.000518799 295.227 1 temp/bld_plt2_02_720_1.mzML2003 1 CCMSLIB00013651299 1791 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750206 249482.0 284.371 0.663037 4 0.000305176 460.27 1 temp/bld_plt1_11_120_1.mzML1791 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135259 2772 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750205 34884.6 428.178 6.97259 2 0.00146484 210.087 1 temp/skin_11_600_FH.mzML2772 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1272 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750195 169819.0 199.829 11.8329 4 0.00354004 299.164 1 temp/skin_04_0_OF.mzML1272 1 CCMSLIB00013643520 1160 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750166 341329.0 180.102 12.751 4 0.0038147 299.164 1 temp/skin_10_600_FH.mzML1160 1 CCMSLIB00013645104 1472 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750154 202295.0 229.306 2.99774 8 0.00088501 295.227 1 temp/skin_08_480_OF.mzML1472 1 CCMSLIB00005883946 473 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75015 51211.0 71.3801 63.9078 3 0.0131073 205.084 1 temp/skin_07_360_UB.mzML473 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00006119481 1731 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75014 61252.3 276.775 0.983829 8 0.000335693 341.211 1 temp/bld_plt2_03_30_1.mzML1731 1 Canrenone - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 341.211 0.0 1.0 C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C 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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 341.211 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H28O3 UJVLDDZCTMKXJK-WNHSNXHDSA-N UJVLDDZCTMKXJK Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Steroids Androstane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006119481 CCMSLIB00005738623 1789 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750135 35589.4 278.353 0.327873 4 9.15527e-05 279.232 1 temp/skin_04_30_UB.mzML1789 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2802 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750133 39101.9 432.341 7.33575 2 0.00154114 210.088 1 temp/skin_11_1440_FH.mzML2802 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1323 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750125 229742.0 199.654 11.3229 4 0.00338745 299.165 1 temp/skin_11_30_FH.mzML1323 1 CCMSLIB00003135932 1523 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750122 61623.6 236.183 4.2501 6 0.000778198 183.102 1 temp/skin_02_60_FH.mzML1523 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1165 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750119 306684.0 181.701 13.4651 4 0.00402832 299.164 1 temp/skin_02_600_FH.mzML1165 1 CCMSLIB00013642900 1589 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750118 547766.0 246.879 4.21078 2 0.00125122 297.148 1 temp/skin_09_1440_FH.mzML1589 1 CCMSLIB00006675448 397 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750112 27618.2 61.9368 0.0 3 0.0 409.187 1 temp/bld_plt1_09_1440_1.mzML397 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00000221217 532 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750088 28510.0 82.8015 3.04036 3 0.00088501 291.086 1 temp/skin_09_600_OF.mzML532 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013651150 162 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.750073 235893.0 23.6043 2.12775 3 0.000457764 215.139 1 temp/skin_04_60_UB.mzML162 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135932 1702 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750072 59273.9 257.178 4.50011 5 0.000823975 183.102 1 temp/skin_11_30_FH.mzML1702 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1776 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750067 38885.0 273.109 3.41675 5 0.00062561 183.102 1 temp/skin_08_720_OF.mzML1776 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000577480 2152 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750048 155459.0 336.339 8.54894 3 0.00366211 428.374 1 temp/skin_07_90_OF.mzML2152 1 Sorbitane Monooleate - Polysorbate 20 in-source fragment LC-ESI qTof Lysate PDorrestein AMelnik M+H 428.37 0.0 0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 3.0 Positive GNPS-LIBRARY 428.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H44O6 NWGKJDSIEKMTRX-UHFFFAOYSA-N NWGKJDSIEKMTRX Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577480 CCMSLIB00000221217 528 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750038 27685.5 82.5819 2.621 3 0.000762939 291.086 1 temp/skin_04_480_OF.mzML528 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010150326 2387 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.75002 64785.6 373.491 0.187049 4 6.10352e-05 326.305 1 temp/skin_09_60_UB.mzML2387 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150326 CCMSLIB00003135259 2637 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.750014 45204.4 415.106 7.62627 2 0.00160217 210.088 1 temp/bld_plt2_trep_09_120_T3.mzML2637 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135259 2764 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749999 30464.9 423.708 7.11785 2 0.00149536 210.087 1 temp/skin_03_60_UB.mzML2764 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1596 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74998 675385.0 247.033 4.92969 2 0.00146484 297.149 1 temp/skin_10_1440_OF.mzML1596 1 CCMSLIB00000567955 1889 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74998 61437.2 292.511 0.976573 7 0.000274658 281.247 1 temp/skin_09_240_OF.mzML1889 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 1794 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749972 44623.6 276.143 0.327873 5 9.15527e-05 279.232 1 temp/skin_05_720_UB.mzML1794 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1609 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749968 799470.0 247.574 4.72429 2 0.00140381 297.149 1 temp/skin_08_720_OF.mzML1609 1 CCMSLIB00013651299 1849 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749958 344203.0 284.782 0.795644 4 0.000366211 460.269 1 temp/skin_07_360_OF.mzML1849 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135932 903 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749951 159199.0 137.633 2.91674 5 0.000534058 183.102 1 temp/skin_11_0_UB.mzML903 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003138424 2059 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749934 46537.9 315.532 28.984 3 0.00881958 304.3 1 temp/skin_03_60_FH.mzML2059 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010114338 2676 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74993 44131.8 413.317 2.30102 7 0.000610352 265.252 1 temp/skin_03_30_OF.mzML2676 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135259 3087 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74993 26544.6 481.583 6.97259 2 0.00146484 210.087 1 temp/derm_000092448.mzML3087 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1021 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749919 35892.6 152.751 1.14533 2 0.000335693 293.098 1 temp/bld_plt2_blk_03.mzML1021 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003134570 575 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749914 53132.7 91.1179 24.1227 4 0.00398254 165.091 1 temp/skin_01_360_FH.mzML575 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013645364 2573 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749899 61641.0 413.45 69.9409 7 0.0132294 189.164 1 temp/bld_plt1_01_120_1.mzML2573 1 CCMSLIB00013643520 1191 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749879 393204.0 181.586 13.3631 4 0.0039978 299.164 1 temp/skin_05_90_UB.mzML1191 1 CCMSLIB00013647776 1876 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749877 39519.2 295.568 3.55924 6 0.000915527 257.227 1 temp/bld_plt2_02_720_1.mzML1876 1 CCMSLIB00013654436 2262 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749876 57757.1 347.085 42.9777 3 0.0142822 332.331 1 temp/skin_09_30_FH.mzML2262 1 CCMSLIB00006366412 479 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749861 27618.5 73.2751 13.6291 3 0.00396729 291.086 1 temp/skin_03_30_FH.mzML479 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013643520 1163 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749857 283342.0 181.508 12.751 4 0.0038147 299.164 1 temp/skin_08_240_UB.mzML1163 1 CCMSLIB00010133244 114 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749845 273753.0 16.8465 0.0648982 6 1.52588e-05 235.119 1 temp/skin_11_0_OF.mzML114 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013642900 1597 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749824 318452.0 246.058 6.47022 3 0.00192261 297.149 1 temp/skin_09_60_FH.mzML1597 1 CCMSLIB00013655151 414 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749809 39215.6 63.8072 2.2717 5 0.000534058 235.093 1 temp/bld_plt1_10_1440_1.mzML414 1 CCMSLIB00003135932 1965 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749805 32916.4 306.492 4.16677 6 0.000762939 183.102 1 temp/skin_07_1440_UB.mzML1965 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645104 1837 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749804 75383.1 281.823 3.61796 7 0.00106812 295.227 1 temp/skin_04_90_FH.mzML1837 1 CCMSLIB00003135259 2755 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749795 37595.6 428.884 6.97259 2 0.00146484 210.087 1 temp/skin_10_60_OF.mzML2755 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1622 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749767 1210590.0 247.607 4.82699 3 0.00143433 297.149 1 temp/skin_03_120_UB.mzML1622 1 CCMSLIB00013655185 974 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74974 36044.5 147.624 2.22732 5 0.000610352 274.031 1 temp/bld_plt2_09_720_1.mzML974 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013642900 1622 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74973 717056.0 247.169 5.03239 3 0.00149536 297.149 1 temp/skin_11_90_OF.mzML1622 1 CCMSLIB00013643520 1294 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749692 217419.0 199.607 12.139 4 0.00363159 299.164 1 temp/skin_04_720_FH.mzML1294 1 CCMSLIB00010133612 1831 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749672 38547.1 284.759 42.7678 2 0.0196838 460.269 1 temp/skin_01_480_FH.mzML1831 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013645344 1537 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749616 101363.0 236.674 84.6741 5 0.0153351 181.122 1 temp/skin_07_360_OF.mzML1537 1 CCMSLIB00005758428 323 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749606 19233.2 49.4583 3.04036 3 0.00088501 291.086 1 temp/skin_03_240_FH.mzML323 1 Massbank:PT104570 (2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(-)-Epicatechin ESI qTof Isolated Massbank Massbank M+H 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005758428 CCMSLIB00013642900 1619 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7496 476752.0 249.154 4.62158 3 0.00137329 297.149 1 temp/skin_04_360_FH.mzML1619 1 CCMSLIB00013655185 963 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749595 34784.2 146.616 1.44776 5 0.000396729 274.03 1 temp/bld_plt2_09_90_1.mzML963 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00000209584 957 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749583 197052.0 150.404 1.24103 5 0.000213623 172.133 1 temp/skin_01_0_OF.mzML957 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00013651299 1849 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74958 324846.0 284.616 0.265215 4 0.00012207 460.27 1 temp/skin_10_720_UB.mzML1849 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013651299 1796 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749538 487086.0 283.037 0.663037 4 0.000305176 460.27 1 temp/derm_000092430.mzML1796 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013655185 945 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74953 41715.5 146.317 1.67049 6 0.000457764 274.03 1 temp/bld_plt1_07_120_1.mzML945 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00006366412 486 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749522 34555.3 76.1925 12.6855 3 0.00369263 291.086 1 temp/skin_05_60_OF.mzML486 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013643520 1163 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749514 288531.0 181.184 12.649 4 0.00378418 299.164 1 temp/skin_10_1440_OF.mzML1163 1 CCMSLIB00003135932 1891 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749509 29740.3 293.332 3.50009 5 0.000640869 183.102 1 temp/skin_02_720_OF.mzML1891 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006366743 342 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749495 20679.3 52.6367 12.371 2 0.00360107 291.086 1 temp/skin_10_240_OF.mzML342 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005738623 2205 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749487 110224.0 343.821 0.327873 6 9.15527e-05 279.232 1 temp/skin_08_60_UB.mzML2205 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1740 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749473 63197.1 269.339 4.0001 6 0.000732422 183.102 1 temp/skin_10_0_OF.mzML1740 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2011 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749455 32757.7 308.405 0.765038 6 0.000213623 279.232 1 temp/skin_11_360_FH.mzML2011 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1771 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749441 35020.4 272.848 3.75009 5 0.000686646 183.102 1 temp/skin_02_360_FH.mzML1771 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 2382 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749434 53109.1 364.716 1.19359 7 0.000335693 281.247 1 temp/skin_03_60_OF.mzML2382 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651150 157 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749421 210580.0 23.3544 1.84405 3 0.000396729 215.139 1 temp/skin_02_1440_UB.mzML157 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005738623 2701 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749419 32688.9 434.012 0.437164 5 0.00012207 279.232 1 temp/bld_plt1_02_600_1.mzML2701 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1583 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749412 563862.0 247.465 4.00537 2 0.00119019 297.148 1 temp/skin_01_90_UB.mzML1583 1 CCMSLIB00000221217 299 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749373 24369.7 44.9583 1.88712 3 0.000549316 291.086 1 temp/skin_03_120_UB.mzML299 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010151338 2442 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749372 28745.6 381.42 2.8354 2 0.00112915 398.234 1 temp/skin_07_30_FH.mzML2442 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00013642900 1603 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749362 565252.0 248.288 5.2378 2 0.0015564 297.149 1 temp/skin_02_60_FH.mzML1603 1 CCMSLIB00013642900 1582 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749362 534943.0 247.055 4.00537 3 0.00119019 297.148 1 temp/skin_07_30_UB.mzML1582 1 CCMSLIB00005465556 1512 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749357 95585.4 239.174 1.20224 12 0.000579834 482.294 1 temp/derm_000092419.mzML1512 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-H2O+H 482.293 499.297 1.0 [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""" 1.0 Positive BILELIB19 482.293 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:CCMSLIB00005465556 CCMSLIB00003135796 1008 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749355 39312.6 156.141 0.225195 3 6.10352e-05 271.032 1 temp/bld_plt1_11_30_1.mzML1008 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00006679595 406 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74934 37757.1 63.8114 1.0955 2 0.000198364 181.072 1 temp/bld_plt2_07_0_1.mzML406 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00013643520 1180 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749329 621339.0 180.295 12.343 4 0.00369263 299.164 1 temp/skin_11_1440_FH.mzML1180 1 CCMSLIB00000221217 494 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7493 33407.2 77.2666 1.99196 3 0.000579834 291.086 1 temp/skin_03_30_UB.mzML494 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135932 1119 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7493 131113.0 176.671 3.91676 5 0.000717163 183.102 1 temp/skin_02_30_OF.mzML1119 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006581638 1689 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749295 48445.4 263.815 0.0 7 0.0 279.232 1 temp/skin_01_720_OF.mzML1689 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00003135932 1357 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74929 76815.0 208.267 2.8334 5 0.000518799 183.102 1 temp/skin_04_60_FH.mzML1357 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1190 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749289 250222.0 181.583 2.38798 5 0.000671387 281.154 1 temp/skin_03_600_UB.mzML1190 1 CCMSLIB00003135259 2795 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749273 40396.7 433.555 7.40838 2 0.0015564 210.088 1 temp/skin_09_360_OF.mzML2795 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003137717 3312 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749272 36219.2 522.795 0.0 8 0.0 369.352 1 temp/bld_plt1_05_480_1.mzML3312 1 Spectral Match to Cholesterol from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.352 386.355 1.0 57885 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 369.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137717 CCMSLIB00013651299 1802 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749267 244297.0 283.387 0.464126 4 0.000213623 460.27 1 temp/bld_plt2_04_360_1.mzML1802 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013643520 1185 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749264 462357.0 180.842 13.5671 4 0.00405884 299.164 1 temp/skin_03_30_FH.mzML1185 1 CCMSLIB00013643816 1641 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749257 49322.4 254.974 2.9307 7 0.000823975 281.154 1 temp/skin_02_90_UB.mzML1641 1 CCMSLIB00010132843 1642 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749247 340469.0 258.397 0.294642 11 0.00012207 414.3 1 temp/bld_plt2_08_480_1.mzML1642 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00003135796 1000 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749234 35807.8 153.873 0.450391 3 0.00012207 271.032 1 temp/bld_plt1_trep_09_120_T1.mzML1000 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005884957 354 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749223 98204.7 54.2538 72.2577 5 0.0132294 183.099 1 temp/skin_05_90_FH.mzML354 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643520 1317 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749209 188357.0 199.108 11.3229 4 0.00338745 299.165 1 temp/skin_11_0_FH.mzML1317 1 CCMSLIB00005435513 1436 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749191 148586.0 223.606 0.588996 14 0.000274658 466.316 1 temp/derm_000092453.mzML1436 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00003135259 2745 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749177 39141.7 424.045 6.89996 2 0.00144958 210.087 1 temp/skin_08_720_UB.mzML2745 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010129864 2077 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749176 38217.9 315.404 3.25662 4 0.00134277 412.322 1 temp/skin_11_240_OF.mzML2077 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00013653020 1493 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749171 163381.0 229.683 0.41348 9 0.00012207 295.227 1 temp/skin_05_0_OF.mzML1493 1 CCMSLIB00005884957 311 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749165 95462.0 48.2339 73.1744 5 0.0133972 183.099 1 temp/skin_01_60_UB.mzML311 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013655185 967 ccms_peak/raw_data/derm_000092415.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.749141 42137.0 146.041 1.55912 6 0.000427246 274.03 1 temp/derm_000092415.mzML967 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00000567923 2573 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74913 28074.9 395.938 2.27867 8 0.000640869 281.248 1 temp/skin_04_480_FH.mzML2573 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00000567955 1882 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749086 34014.3 292.208 1.95315 6 0.000549316 281.248 1 temp/skin_05_240_FH.mzML1882 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567955 1867 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749083 59593.7 292.169 1.62762 6 0.000457764 281.247 1 temp/skin_01_720_FH.mzML1867 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005883845 108 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749081 61534.9 16.2355 2.26266 4 0.000411987 182.081 1 temp/derm_000092425.mzML108 1 L-TYROSINE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 182.081 0.0 1.0 60-18-4 N[C@@H](CC1=CC=C(O)C=C1)C(O)=O InChI=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)/t8-/m0/s1 1.0 Positive GNPS-LIBRARY 182.081 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H11NO3 OUYCCCASQSFEME-QMMMGPOBSA-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:CCMSLIB00005883845 CCMSLIB00003135932 955 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749066 131585.0 148.37 3.91676 5 0.000717163 183.102 1 temp/skin_04_30_FH.mzML955 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010108593 393 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749053 66251.6 60.2354 2.20495 3 0.000366211 166.086 1 temp/bld_plt2_10_720_1.mzML393 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005738623 1795 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749025 30924.8 277.631 0.655747 6 0.000183105 279.232 1 temp/skin_02_480_OF.mzML1795 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136365 121 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.749021 49415.1 17.9793 3.42521 2 0.00131226 383.116 1 temp/bld_plt1_10_0_1.mzML121 1 Spectral Match to .beta.-D-Glucose from NIST14 ESI QQQ Isolated Data from Edlund, McLean, Dorrestein Data deposited by aedlund 2M+Na 383.117 180.063 1.0 492615 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 383.117 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 WQZGKKKJIJFFOK-VFUOTHLCSA-N WQZGKKKJIJFFOK Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides|Flavonoids Disaccharides|Flavones|Monosaccharides|Polysaccharides Carbohydrates|Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136365 CCMSLIB00013655185 994 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74901 45149.9 147.247 1.11366 6 0.000305176 274.03 1 temp/bld_plt2_blk_04.mzML994 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013654623 1034 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748979 43594.6 159.16 3.67404 6 0.00109863 299.027 1 temp/bld_plt2_04_720_1.mzML1034 1 CCMSLIB00013643520 1189 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748978 315741.0 181.504 12.445 4 0.00372314 299.164 1 temp/skin_05_0_FH.mzML1189 1 CCMSLIB00003135259 2852 ccms_peak/raw_data/diphen_calcurve_10ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748976 26711.2 430.572 6.39154 2 0.00134277 210.087 1 temp/diphen_calcurve_10ngmL_1.mzML2852 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000578056 1074 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748972 40109.7 165.625 80.8214 4 0.0131836 163.133 1 temp/bld_plt1_trep_07_120_T2.mzML1074 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00003135932 952 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748964 101073.0 149.346 3.58342 5 0.000656128 183.102 1 temp/skin_07_1440_OF.mzML952 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2773 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748949 37798.6 430.491 6.24628 2 0.00131226 210.087 1 temp/skin_08_600_FH.mzML2773 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003134832 204 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748943 15890.4 31.4327 3.67087 2 0.000595093 162.113 1 temp/bld_plt2_04_120_1.mzML204 1 Spectral Match to DL-Carnitine from NIST14 ESI Ion Trap Isolated Data from Luan Data deposited by rsilva M+H 162.112 161.105 1.0 461063 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 3.0 Positive GNPS-NIST14-MATCHES 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-UHFFFAOYSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134832 CCMSLIB00013642900 1599 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748938 858170.0 247.568 6.57292 2 0.00195312 297.149 1 temp/skin_10_60_OF.mzML1599 1 CCMSLIB00005738623 2225 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748934 158804.0 342.851 0.765038 6 0.000213623 279.232 1 temp/skin_03_240_FH.mzML2225 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010151846 208 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748931 32918.3 32.5154 0.346605 5 7.62939e-05 220.118 1 temp/bld_plt1_11_1440_1.mzML208 1 pantothenic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 220.118 219.111 0.0 CC(C)(CO)[C@@H](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)/t7-/m0/s1""" GHOKWGTUZJEAQD-ZETCQYMHSA-N 3.0 Positive MCE-DRUG 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151846 CCMSLIB00013643520 1159 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748925 311449.0 181.081 12.037 4 0.00360107 299.164 1 temp/skin_08_60_FH.mzML1159 1 CCMSLIB00003135259 2804 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748913 36652.9 432.279 5.5926 2 0.00117493 210.087 1 temp/skin_11_0_UB.mzML2804 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136779 1640 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748895 69964.7 253.459 1.96216 7 0.000732422 373.274 1 temp/bld_plt2_trep_10_120_T2.mzML1640 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-2H2O 373.273 408.288 1.0 81254 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 3.0 Positive GNPS-NIST14-MATCHES 373.273 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:CCMSLIB00003136779 CCMSLIB00005884957 180 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748856 64727.7 27.3295 85.3424 5 0.015625 183.102 1 temp/skin_09_1440_FH.mzML180 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651150 154 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748842 183370.0 23.0971 1.9859 3 0.000427246 215.139 1 temp/skin_08_480_FH.mzML154 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013647456 1885 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748839 96553.1 286.088 2.48088 8 0.000732422 295.227 1 temp/skin_11_30_OF.mzML1885 1 CCMSLIB00010141354 2447 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748834 34198.9 383.731 0.0 2 0.0 311.164 1 temp/derm_000092382.mzML2447 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141354 CCMSLIB00000567955 2834 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7488 49038.6 449.76 3.25524 7 0.000915527 281.248 1 temp/bld_plt2_01_1440_1.mzML2834 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013642900 1588 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748791 517326.0 246.663 5.3405 3 0.00158691 297.149 1 temp/skin_01_480_UB.mzML1588 1 CCMSLIB00013655151 323 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748784 29322.7 49.7304 2.92075 4 0.000686646 235.093 1 temp/bld_plt1_trep_09_120_T3.mzML323 1 CCMSLIB00010145118 53 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748775 31902.3 8.10363 0.937087 2 0.000274658 293.098 1 temp/bld_plt1_01_0_1.mzML53 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013645364 2584 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748773 127977.0 414.333 70.3443 7 0.0133057 189.164 1 temp/bld_plt1_trep_10_120_T1.mzML2584 1 CCMSLIB00003135932 1337 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748773 58196.3 208.386 4.2501 5 0.000778198 183.102 1 temp/skin_08_60_FH.mzML1337 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010150835 253 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748768 145505.0 39.1286 0.826854 2 0.000137329 166.086 1 temp/bld_plt1_07_240_1.mzML253 1 L-phenylalanine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 166.086 165.079 1.0 N[C@@H](Cc1ccccc1)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""" COLNVLDHVKWLRT-QMMMGPOBSA-N 3.0 Positive MCE-DRUG 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00010150835 CCMSLIB00013645104 1959 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748764 255381.0 301.596 1.65392 8 0.000488281 295.226 1 temp/skin_01_360_OF.mzML1959 1 CCMSLIB00013643520 1311 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748754 192615.0 199.885 11.5269 4 0.00344849 299.164 1 temp/skin_05_600_UB.mzML1311 1 CCMSLIB00003135932 1890 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748744 30533.1 292.675 2.91674 5 0.000534058 183.102 1 temp/skin_02_480_OF.mzML1890 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1188 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748693 682574.0 180.769 13.057 4 0.00390625 299.164 1 temp/skin_11_240_UB.mzML1188 1 CCMSLIB00003136765 2245 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748665 27047.1 346.84 0.754151 7 0.000213623 283.263 1 temp/skin_02_0_OF.mzML2245 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005884957 349 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748641 106874.0 53.3008 72.2577 5 0.0132294 183.099 1 temp/skin_05_360_UB.mzML349 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005464206 393 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748626 69847.5 59.6642 0.421346 3 7.62939e-05 181.072 1 temp/skin_11_0_OF.mzML393 1 THEOPHYLLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 181.072 180.065 1.0 58-55-9 CN1C2=C(NC=N2)C(=O)N(C)C1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 1.0 Positive GNPS-MSMLS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464206 CCMSLIB00005738688 2872 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748612 18471.0 459.327 0.874329 3 0.000244141 279.232 1 temp/bld_plt2_08_360_1.mzML2872 1 Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1.0 463-40-1 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- 3.0 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:CCMSLIB00005738688 CCMSLIB00006367396 469 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748609 26004.0 72.7441 12.7904 3 0.00372314 291.086 1 temp/skin_11_1440_OF.mzML469 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00005884957 259 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748608 93984.4 39.5951 77.0082 5 0.0140991 183.1 1 temp/skin_10_720_FH.mzML259 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003136765 2644 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748604 56819.9 412.456 2.15472 8 0.000610352 283.264 1 temp/skin_01_480_UB.mzML2644 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013655185 862 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748601 35439.0 131.715 2.45005 6 0.000671387 274.031 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML862 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003137539 1180 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748579 482509.0 184.056 11.1548 3 0.00344849 309.145 1 temp/skin_09_600_UB.mzML1180 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00000567955 2100 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748571 32575.1 325.898 2.27867 7 0.000640869 281.248 1 temp/skin_01_480_UB.mzML2100 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651299 1825 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74857 275862.0 284.267 0.795644 4 0.000366211 460.269 1 temp/skin_08_120_UB.mzML1825 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010149160 2159 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748567 70490.2 331.185 1.72798 5 0.0010376 600.469 1 temp/skin_03_30_OF.mzML2159 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005749721 1099 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748559 70839.9 171.254 0.0 4 0.0 363.18 1 temp/skin_02_480_UB.mzML1099 1 Massbank:PR304010 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005749721 CCMSLIB00013645994 1923 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748545 33375.1 292.498 0.550429 6 0.000152588 277.216 1 temp/skin_03_1440_FH.mzML1923 1 CCMSLIB00010108593 296 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748542 78340.3 45.5693 3.21555 3 0.000534058 166.087 1 temp/bld_plt2_07_240_1.mzML296 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013651299 1795 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74854 306927.0 283.555 0.663037 3 0.000305176 460.27 1 temp/derm_000092419.mzML1795 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135932 1727 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74854 42411.9 269.515 3.33341 6 0.000610352 183.102 1 temp/skin_08_1440_OF.mzML1727 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1168 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748539 327764.0 180.512 12.649 4 0.00378418 299.164 1 temp/skin_05_1440_OF.mzML1168 1 CCMSLIB00013642900 1609 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748525 380706.0 248.766 5.13509 3 0.00152588 297.149 1 temp/skin_10_0_OF.mzML1609 1 CCMSLIB00013643520 1191 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74852 353885.0 181.947 12.955 4 0.00387573 299.164 1 temp/skin_03_240_OF.mzML1191 1 CCMSLIB00013653020 1478 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748514 167011.0 229.25 0.31011 9 9.15527e-05 295.227 1 temp/skin_07_90_UB.mzML1478 1 CCMSLIB00010149160 2124 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748513 38859.9 331.272 0.304938 6 0.000183105 600.468 1 temp/skin_02_120_UB.mzML2124 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005738623 1806 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7485 42655.0 277.715 0.0 5 0.0 279.232 1 temp/skin_09_90_FH.mzML1806 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1721 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748491 41776.4 270.44 4.58345 6 0.000839233 183.102 1 temp/skin_08_30_UB.mzML1721 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 1801 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748484 60190.5 277.102 0.0 5 0.0 279.232 1 temp/skin_03_240_FH.mzML1801 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1604 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748473 582571.0 246.849 5.5459 2 0.00164795 297.149 1 temp/skin_10_120_FH.mzML1604 1 CCMSLIB00013642900 1583 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748453 395034.0 247.988 4.31348 2 0.00128174 297.148 1 temp/skin_04_0_OF.mzML1583 1 CCMSLIB00004680092 1234 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748452 52637.6 191.718 3.24805 2 0.00140381 432.202 1 temp/bld_plt1_11_480_1.mzML1234 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013645027 1931 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748445 60293.9 294.341 1.75729 8 0.000518799 295.227 1 temp/skin_03_720_OF.mzML1931 1 CCMSLIB00013643520 1316 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748442 255953.0 199.87 12.139 4 0.00363159 299.164 1 temp/skin_11_120_UB.mzML1316 1 CCMSLIB00000567955 2281 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748413 48344.2 353.289 2.06165 6 0.000579834 281.248 1 temp/skin_10_90_FH.mzML2281 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2750 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74838 35185.5 430.454 7.11785 2 0.00149536 210.087 1 temp/skin_10_30_OF.mzML2750 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000209584 979 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74838 152869.0 150.155 1.50697 5 0.000259399 172.133 1 temp/skin_02_1440_UB.mzML979 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00005733471 2400 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748374 48305.0 363.578 3.14673 5 0.00088501 281.248 1 temp/skin_11_30_FH.mzML2400 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00006581639 2215 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748362 51072.9 345.359 0.646415 10 0.000183105 283.263 1 temp/skin_01_600_UB.mzML2215 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00003135932 1629 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74834 57041.0 251.658 4.0001 6 0.000732422 183.102 1 temp/skin_08_90_OF.mzML1629 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 880 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748326 98740.7 135.495 2.66673 5 0.000488281 183.101 1 temp/skin_05_360_UB.mzML880 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 612 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748316 279162.0 95.2664 80.5204 5 0.0136108 169.05 1 temp/skin_10_360_OF.mzML612 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005884957 350 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748312 120806.0 54.133 73.6745 5 0.0134888 183.099 1 temp/skin_05_240_FH.mzML350 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013645344 1523 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74831 61987.0 237.526 84.2528 5 0.0152588 181.122 1 temp/skin_07_120_OF.mzML1523 1 CCMSLIB00013643520 1287 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748239 169669.0 199.524 12.037 4 0.00360107 299.164 1 temp/skin_09_240_UB.mzML1287 1 CCMSLIB00013655151 409 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748237 24571.3 63.0296 3.05056 5 0.000717163 235.093 1 temp/bld_plt1_trep_10_120_T3.mzML409 1 CCMSLIB00010135642 1665 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748223 64946.2 262.051 0.88099 8 0.000396729 450.322 1 temp/bld_plt2_trep_07_120_T2.mzML1665 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00005884957 309 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748215 93578.8 47.121 73.0911 5 0.013382 183.099 1 temp/skin_05_0_OF.mzML309 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003138966 1772 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748209 114707.0 272.524 2.05113 5 0.000350952 171.102 1 temp/skin_04_720_UB.mzML1772 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003139384 137 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748171 70040.2 20.3251 1.1554 6 0.000228882 198.097 1 temp/skin_01_480_OF.mzML137 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00003135932 469 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74814 246629.0 71.4884 3.75009 5 0.000686646 183.102 1 temp/skin_01_600_OF.mzML469 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1278 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748116 138945.0 199.767 12.751 4 0.0038147 299.164 1 temp/skin_09_30_UB.mzML1278 1 CCMSLIB00003135932 1119 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748116 191284.0 176.498 3.75009 5 0.000686646 183.102 1 temp/skin_05_720_FH.mzML1119 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651150 162 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748107 179182.0 23.7802 1.20573 3 0.000259399 215.139 1 temp/skin_02_90_OF.mzML162 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135932 1347 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748099 68667.0 208.689 3.33341 6 0.000610352 183.102 1 temp/skin_10_120_OF.mzML1347 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 708 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748086 328785.0 107.964 3.83343 5 0.000701904 183.102 1 temp/skin_03_720_OF.mzML708 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003138966 1576 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748067 103803.0 243.435 1.87277 5 0.000320435 171.102 1 temp/skin_08_30_OF.mzML1576 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135259 2730 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748064 30185.9 437.954 6.46417 2 0.00135803 210.087 1 temp/bld_plt1_07_1440_1.mzML2730 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642900 1633 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748057 723324.0 248.292 5.13509 3 0.00152588 297.149 1 temp/skin_03_720_OF.mzML1633 1 CCMSLIB00013642312 1816 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748053 19208.5 277.852 15.632 5 0.0043335 277.216 1 temp/skin_03_120_OF.mzML1816 1 CCMSLIB00000209584 965 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748034 158833.0 150.667 1.06374 5 0.000183105 172.133 1 temp/skin_07_480_UB.mzML965 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00003135932 886 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748027 91903.4 136.629 3.33341 5 0.000610352 183.102 1 temp/skin_05_360_FH.mzML886 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1853 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748026 245518.0 283.461 0.663037 4 0.000305176 460.27 1 temp/skin_04_600_FH.mzML1853 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005738623 1796 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.748024 53515.2 277.407 0.327873 5 9.15527e-05 279.232 1 temp/skin_07_480_UB.mzML1796 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013649125 1436 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.748021 103188.0 219.301 0.680248 7 0.000183105 269.175 1 temp/skin_11_1440_FH.mzML1436 1 CCMSLIB00000567955 1868 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747999 41380.5 292.858 1.84464 6 0.000518799 281.248 1 temp/skin_01_360_FH.mzML1868 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013655151 220 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747974 45126.4 33.5241 2.59622 5 0.000610352 235.093 1 temp/bld_plt2_trep_10_120_T2.mzML220 1 CCMSLIB00003135259 2852 ccms_peak/raw_data/skin_blank_09.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74795 35591.4 427.721 6.60944 2 0.00138855 210.087 1 temp/skin_blank_09.mzML2852 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655185 973 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747948 31820.9 148.872 2.56141 6 0.000701904 274.031 1 temp/bld_plt2_01_240_1.mzML973 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013644959 978 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747936 42533.6 147.362 2.89642 3 0.000915527 316.09 1 temp/bld_plt1_blk_05.mzML978 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00003135932 1359 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74793 80381.5 209.043 4.2501 6 0.000778198 183.102 1 temp/skin_10_720_UB.mzML1359 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1840 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747922 30519.2 288.561 4.66678 5 0.000854492 183.102 1 temp/skin_01_30_OF.mzML1840 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135796 1019 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7479 38591.3 153.624 0.337793 3 9.15527e-05 271.032 1 temp/derm_000092418.mzML1019 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00003135932 1839 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747899 52439.6 286.587 3.75009 6 0.000686646 183.102 1 temp/skin_10_60_UB.mzML1839 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1964 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747892 31298.3 302.134 3.58342 5 0.000656128 183.102 1 temp/skin_05_0_OF.mzML1964 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 1887 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747887 31852.1 291.439 2.49569 5 0.000701904 281.248 1 temp/skin_07_720_OF.mzML1887 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013642900 1611 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747877 545048.0 246.877 5.95671 3 0.00177002 297.149 1 temp/skin_04_480_UB.mzML1611 1 CCMSLIB00006581639 2221 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747867 91519.0 343.715 0.215472 10 6.10352e-05 283.263 1 temp/skin_10_60_FH.mzML2221 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00005436240 112 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747866 74008.0 16.5283 1.08661 2 0.000396729 365.105 1 temp/skin_07_0_FH.mzML112 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013643520 1315 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747865 185885.0 199.823 11.935 4 0.00357056 299.164 1 temp/skin_03_90_FH.mzML1315 1 CCMSLIB00005884958 347 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747858 93182.5 53.449 73.1744 4 0.0133972 183.099 1 temp/skin_10_240_OF.mzML347 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003139097 2410 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747858 41732.6 378.418 0.695245 4 0.000213623 307.263 1 temp/skin_01_90_OF.mzML2410 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 1.0 1783842 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- 3.0 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 CCMSLIB00013643287 1359 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747858 112271.0 211.582 73.2201 4 0.019928 272.185 1 temp/skin_10_720_FH.mzML1359 1 CCMSLIB00003135259 2779 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747855 36008.3 434.732 7.55364 2 0.00158691 210.088 1 temp/skin_10_240_UB.mzML2779 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2198 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747841 98593.9 343.932 0.437164 6 0.00012207 279.232 1 temp/skin_08_240_UB.mzML2198 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2658 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747828 33225.4 423.1 7.11785 2 0.00149536 210.087 1 temp/bld_plt2_02_30_1.mzML2658 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 1830 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747825 47015.9 287.965 0.520604 2 0.000152588 293.098 1 temp/bld_plt1_09_120_1.mzML1830 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 465 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747814 217494.0 72.6413 3.25008 5 0.000595093 183.102 1 temp/skin_01_60_FH.mzML465 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2806 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747801 33687.4 434.597 6.31891 2 0.00132751 210.087 1 temp/skin_03_60_FH.mzML2806 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1645 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747787 119914.0 253.317 3.66676 6 0.000671387 183.102 1 temp/skin_09_600_OF.mzML1645 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005774649 2178 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747771 73903.7 333.748 0.781972 3 0.000213623 273.185 1 temp/skin_02_720_UB.mzML2178 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00013643520 1199 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74777 529548.0 181.593 13.7711 4 0.00411987 299.164 1 temp/skin_11_600_OF.mzML1199 1 CCMSLIB00003135932 1512 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747753 75774.7 235.233 3.66676 6 0.000671387 183.102 1 temp/skin_08_240_UB.mzML1512 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000577480 2178 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74773 104345.0 336.605 8.19273 2 0.00350952 428.374 1 temp/skin_07_600_UB.mzML2178 1 Sorbitane Monooleate - Polysorbate 20 in-source fragment LC-ESI qTof Lysate PDorrestein AMelnik M+H 428.37 0.0 0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 3.0 Positive GNPS-LIBRARY 428.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H44O6 NWGKJDSIEKMTRX-UHFFFAOYSA-N NWGKJDSIEKMTRX Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577480 CCMSLIB00005883946 448 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747716 19800.7 68.174 64.0566 3 0.0131378 205.084 1 temp/skin_05_30_OF.mzML448 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013642318 1798 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747713 19310.6 276.845 8.80678 6 0.00244141 277.216 1 temp/skin_04_240_UB.mzML1798 1 CCMSLIB00010140012 1393 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747708 27424.0 219.617 0.890725 3 0.000244141 274.092 1 temp/bld_plt1_01_120_1.mzML1393 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00013642900 1599 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747678 606127.0 247.734 5.2378 2 0.0015564 297.149 1 temp/skin_10_600_OF.mzML1599 1 CCMSLIB00003138966 1609 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74767 131975.0 243.677 1.96195 5 0.000335693 171.102 1 temp/skin_11_30_OF.mzML1609 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135259 2908 ccms_peak/raw_data/diphen_calcurve_500ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74767 32614.6 431.373 5.88312 2 0.00123596 210.087 1 temp/diphen_calcurve_500ngmL_2.mzML2908 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010140010 1418 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747658 40852.3 220.604 0.668044 4 0.000183105 274.092 1 temp/bld_plt1_10_600_1.mzML1418 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00013648836 1840 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747643 75024.6 287.247 0.20674 7 6.10352e-05 295.227 1 temp/skin_08_0_OF.mzML1840 1 CCMSLIB00013642318 1647 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747617 32960.8 255.005 9.35721 7 0.00259399 277.216 1 temp/skin_01_120_FH.mzML1647 1 CCMSLIB00003137464 1743 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747605 44218.8 264.854 55.4296 6 0.0149231 269.211 1 temp/skin_11_360_OF.mzML1743 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137464 CCMSLIB00013642323 1891 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747598 22960.1 292.592 34.0154 6 0.00942993 277.216 1 temp/skin_10_60_FH.mzML1891 1 CCMSLIB00003139029 1846 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747596 44708.6 291.912 1.95162 8 0.000732422 375.29 1 temp/bld_plt1_03_360_1.mzML1846 1 Spectral Match to Ursodeoxycholic acid from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 375.289 392.293 1.0 128132 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00003139029 CCMSLIB00005738623 1800 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747576 19954.3 281.49 0.655747 5 0.000183105 279.232 1 temp/skin_01_720_OF.mzML1800 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013647183 1969 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747561 40745.1 302.892 0.196115 7 6.10352e-05 311.222 1 temp/skin_03_240_FH.mzML1969 1 CCMSLIB00005435515 1467 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747525 85317.6 232.519 1.56029 10 0.000671387 430.296 1 temp/bld_plt2_07_240_1.mzML1467 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00013655151 320 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747517 33493.9 49.2204 2.72604 5 0.000640869 235.093 1 temp/bld_plt2_08_60_1.mzML320 1 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747503 767199.0 16.5012 0.324491 6 7.62939e-05 235.119 1 temp/skin_05_480_UB.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013643520 1186 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7475 446330.0 181.309 13.1591 4 0.00393677 299.164 1 temp/skin_05_120_OF.mzML1186 1 CCMSLIB00005738623 2227 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747497 122523.0 343.637 0.874329 8 0.000244141 279.232 1 temp/skin_04_240_UB.mzML2227 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135294 1562 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74749 140393.0 243.033 3.83474 5 0.000656128 171.102 1 temp/skin_08_120_FH.mzML1562 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00006118423 748 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747452 552825.0 117.478 79.7982 3 0.0134888 169.049 1 temp/skin_09_1440_OF.mzML748 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005464123 640 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747442 195699.0 101.149 80.4301 5 0.0135956 169.05 1 temp/skin_09_0_UB.mzML640 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013643520 1275 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747377 176867.0 199.742 12.649 4 0.00378418 299.164 1 temp/skin_10_360_UB.mzML1275 1 CCMSLIB00005738623 2340 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747352 50840.6 372.885 0.218582 5 6.10352e-05 279.232 1 temp/bld_plt1_05_1440_1.mzML2340 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010140010 1402 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747348 28574.0 221.264 0.779384 4 0.000213623 274.092 1 temp/bld_plt1_04_240_1.mzML1402 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00013649036 1933 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7473 77034.0 292.244 1.96403 8 0.000579834 295.227 1 temp/skin_11_240_FH.mzML1933 1 CCMSLIB00013643520 1172 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747278 423257.0 180.981 12.547 4 0.00375366 299.164 1 temp/skin_10_120_FH.mzML1172 1 CCMSLIB00006675278 151 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747267 95576.0 22.4323 2.00237 2 0.000518799 259.093 1 temp/skin_02_720_OF.mzML151 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005738623 2211 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747205 176199.0 342.197 0.109291 8 3.05176e-05 279.232 1 temp/skin_10_90_FH.mzML2211 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 631 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747198 164137.0 99.04 80.7009 5 0.0136414 169.05 1 temp/skin_07_60_UB.mzML631 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006673974 986 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747188 247788.0 150.598 3.74556 7 0.000640869 171.102 1 temp/skin_03_60_UB.mzML986 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00000205903 154 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747187 26710.5 23.2393 0.189919 4 4.57764e-05 241.031 1 temp/bld_plt1_09_1440_1.mzML154 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00003135932 902 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747176 110871.0 141.209 3.91676 5 0.000717163 183.102 1 temp/skin_07_480_UB.mzML902 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2655 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747156 68428.8 413.72 0.861887 7 0.000244141 283.263 1 temp/skin_02_600_FH.mzML2655 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013642900 1598 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747155 697572.0 246.998 5.6486 2 0.00167847 297.149 1 temp/skin_07_480_OF.mzML1598 1 CCMSLIB00006679960 2444 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747152 43768.3 377.721 1.5083 8 0.000427246 283.263 1 temp/skin_05_720_UB.mzML2444 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00005731255 2295 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74715 31639.1 361.326 2.17016 6 0.000610352 281.248 1 temp/derm_000092414.mzML2295 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013647649 1851 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747143 40349.9 284.349 2.5137 6 0.000701904 279.232 1 temp/skin_05_1440_UB.mzML1851 1 CCMSLIB00000209584 998 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747078 145794.0 151.792 0.177291 5 3.05176e-05 172.133 1 temp/skin_03_60_OF.mzML998 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00006366412 492 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747068 38383.0 77.4902 13.0 3 0.00378418 291.086 1 temp/skin_01_240_UB.mzML492 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013648615 1850 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74706 124450.0 286.282 1.44718 7 0.000427246 295.227 1 temp/skin_04_120_FH.mzML1850 1 CCMSLIB00013654763 1390 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747041 58060.0 213.149 2.35471 2 0.000640869 272.164 1 temp/skin_09_720_OF.mzML1390 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00010133244 143 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74704 30869.2 21.2871 0.973473 6 0.000228882 235.119 1 temp/skin_01_90_FH.mzML143 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135932 948 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747035 102301.0 148.089 3.83343 5 0.000701904 183.102 1 temp/skin_07_30_FH.mzML948 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013647445 1515 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747035 41015.0 229.616 1.10086 6 0.000305176 277.216 1 temp/skin_09_600_FH.mzML1515 1 CCMSLIB00013655185 960 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747032 30997.3 145.564 1.78185 6 0.000488281 274.03 1 temp/derm_000092431.mzML960 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013643520 1168 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747022 376674.0 180.934 13.4651 4 0.00402832 299.164 1 temp/skin_05_30_UB.mzML1168 1 CCMSLIB00003135932 1135 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747017 142045.0 177.226 3.33341 6 0.000610352 183.102 1 temp/skin_09_360_UB.mzML1135 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1828 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747014 177663.0 284.693 0.0663037 3 3.05176e-05 460.27 1 temp/bld_plt1_trep_09_120_T2.mzML1828 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013643520 1188 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.747013 589583.0 180.736 12.343 4 0.00369263 299.164 1 temp/skin_11_480_FH.mzML1188 1 CCMSLIB00003135932 1728 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.747008 50261.9 269.051 4.58345 6 0.000839233 183.102 1 temp/skin_10_30_OF.mzML1728 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1584 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746989 436391.0 246.384 5.85401 2 0.0017395 297.149 1 temp/skin_08_60_UB.mzML1584 1 CCMSLIB00013643520 1301 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746987 217029.0 198.871 11.1189 4 0.00332642 299.165 1 temp/skin_04_600_UB.mzML1301 1 CCMSLIB00006709940 1946 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746983 57828.3 308.555 2.82963 2 0.000823975 291.196 1 temp/bld_plt1_02_0_1.mzML1946 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00005738623 2216 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746981 107748.0 342.628 0.437164 6 0.00012207 279.232 1 temp/skin_09_120_FH.mzML2216 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1350 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746968 71374.2 209.171 3.00007 6 0.000549316 183.102 1 temp/skin_09_30_OF.mzML1350 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 2331 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746956 62393.4 371.702 3.47226 8 0.000976562 281.248 1 temp/bld_plt2_04_720_1.mzML2331 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013654763 1456 ccms_peak/raw_data/diphen_calcurve_250ngmL_2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746955 29619.7 214.697 2.01832 2 0.000549316 272.164 1 temp/diphen_calcurve_250ngmL_2.mzML1456 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003136870 2496 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74695 89292.3 388.974 1.72377 9 0.000488281 283.263 1 temp/skin_07_60_UB.mzML2496 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013642900 1627 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746943 896953.0 247.404 5.03239 2 0.00149536 297.149 1 temp/skin_11_360_OF.mzML1627 1 CCMSLIB00013646089 1486 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746906 137856.0 228.46 0.20674 7 6.10352e-05 295.227 1 temp/skin_04_120_OF.mzML1486 1 CCMSLIB00013645927 1853 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746896 95595.6 287.12 0.620219 7 0.000183105 295.227 1 temp/skin_07_240_OF.mzML1853 1 CCMSLIB00005731255 2382 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746883 25260.1 364.965 1.3021 5 0.000366211 281.247 1 temp/skin_03_120_OF.mzML2382 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013651299 1809 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746868 219665.0 284.346 0.0663037 4 3.05176e-05 460.27 1 temp/bld_plt1_trep_09_120_T3.mzML1809 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006679626 253 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74685 41141.6 38.7136 75.8423 4 0.0137329 181.086 1 temp/skin_09_240_UB.mzML253 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA037224 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679626 CCMSLIB00013651150 162 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74681 89365.5 24.088 2.837 3 0.000610352 215.139 1 temp/skin_09_30_UB.mzML162 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005738623 2423 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746809 65353.7 374.053 0.327873 6 9.15527e-05 279.232 1 temp/skin_04_720_UB.mzML2423 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651299 1842 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746804 301627.0 283.776 0.596733 4 0.000274658 460.27 1 temp/skin_07_720_UB.mzML1842 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000221371 105 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746792 201895.0 15.5333 3.15111 4 0.000473022 150.113 1 temp/derm_000092388.mzML105 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005738623 2417 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74678 51822.9 373.084 0.655747 9 0.000183105 279.232 1 temp/skin_04_240_FH.mzML2417 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1342 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746779 73004.2 207.233 4.33344 5 0.000793457 183.102 1 temp/skin_09_120_FH.mzML1342 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003137325 2124 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746769 20266.9 325.152 25.0595 5 0.00514221 205.195 1 temp/skin_04_90_UB.mzML2124 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI qTof Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+H-H2O 205.2 222.198 1.0 515695 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 3.0 Positive GNPS-NIST14-MATCHES 205.2 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:CCMSLIB00003137325 CCMSLIB00010145118 25 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746761 43467.9 3.94793 0.520604 2 0.000152588 293.098 1 temp/bld_plt1_04_600_1.mzML25 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 2697 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746755 39290.0 429.031 8.13469 2 0.00170898 210.088 1 temp/bld_plt1_trep_09_120_T1.mzML2697 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 367 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746741 95344.2 55.1259 72.8411 5 0.0133362 183.099 1 temp/skin_09_600_FH.mzML367 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005738623 1784 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746735 42071.5 277.629 0.109291 4 3.05176e-05 279.232 1 temp/skin_08_1440_UB.mzML1784 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010114338 2242 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746726 196975.0 344.142 1.26556 7 0.000335693 265.253 1 temp/skin_04_0_UB.mzML2242 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010132841 1645 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746709 206067.0 259.129 0.589284 10 0.000244141 414.301 1 temp/bld_plt1_08_240_1.mzML1645 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132841 CCMSLIB00005464123 679 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746695 275561.0 109.466 79.8885 5 0.013504 169.049 1 temp/skin_08_90_FH.mzML679 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010132844 1660 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746673 64496.4 259.399 0.589284 9 0.000244141 414.301 1 temp/bld_plt2_02_120_1.mzML1660 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00003135932 875 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746658 102272.0 137.902 3.66676 5 0.000671387 183.102 1 temp/skin_07_30_OF.mzML875 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2705 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746651 35548.5 422.895 6.02839 2 0.00126648 210.087 1 temp/derm_000092422.mzML2705 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655185 959 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746597 34001.6 145.873 2.22732 6 0.000610352 274.031 1 temp/derm_000092385.mzML959 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135796 1003 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746567 31350.1 154.65 0.562988 3 0.000152588 271.032 1 temp/bld_plt2_03_720_1.mzML1003 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013643526 162 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746565 181418.0 23.4871 1.77313 4 0.00038147 215.139 1 temp/skin_03_240_UB.mzML162 1 CCMSLIB00013643520 1290 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74653 132077.0 199.228 10.8129 4 0.00323486 299.165 1 temp/skin_09_120_FH.mzML1290 1 CCMSLIB00004680092 1226 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746514 100121.0 192.337 3.53048 4 0.00152588 432.203 1 temp/bld_plt2_07_240_1.mzML1226 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013650663 2150 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746509 122478.0 325.812 0.719786 7 0.000167847 233.19 1 temp/skin_03_1440_UB.mzML2150 1 CCMSLIB00005884958 190 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746506 74637.1 28.623 85.3424 4 0.015625 183.102 1 temp/skin_04_60_OF.mzML190 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00013642900 1594 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746505 578385.0 247.596 4.72429 2 0.00140381 297.149 1 temp/skin_01_1440_OF.mzML1594 1 CCMSLIB00013645344 1537 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746503 66199.1 237.287 84.1686 5 0.0152435 181.122 1 temp/skin_05_60_OF.mzML1537 1 CCMSLIB00003138721 1617 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746494 41292.2 252.384 2.98959 9 0.00106812 357.279 1 temp/bld_plt2_05_0_1.mzML1617 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QqQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-2H2O 357.278 0.0 1.0 474259 3.0 Positive GNPS-NIST14-MATCHES 357.278 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138721 CCMSLIB00003135259 2516 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74648 28895.9 401.488 7.26312 2 0.00152588 210.088 1 temp/bld_plt1_08_30_1.mzML2516 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000209584 1729 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746479 92017.0 262.432 1.68426 5 0.000289917 172.133 1 temp/skin_11_480_OF.mzML1729 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00010118559 1254 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746479 110096.0 195.137 3.12128 5 0.000534058 171.101 1 temp/skin_02_90_UB.mzML1254 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00006679960 2465 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746478 73791.3 378.626 0.754151 9 0.000213623 283.263 1 temp/skin_04_600_UB.mzML2465 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013646220 1856 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74647 75290.9 287.28 0.413479 6 0.00012207 295.227 1 temp/skin_07_60_UB.mzML1856 1 CCMSLIB00006118658 1530 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746457 90122.4 237.826 0.127072 3 3.05176e-05 240.159 1 temp/skin_09_1440_FH.mzML1530 1 Salbutamol - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 240.159 0.0 1.0 CC(C)(C)NCC(c1ccc(c(c1)CO)O)O InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 240.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H21NO3 NDAUXUAQIAJITI-UHFFFAOYSA-N NDAUXUAQIAJITI Benzenoids Benzene and substituted derivatives Benzyl alcohols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118658 CCMSLIB00006673974 1003 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746456 351332.0 151.835 2.85376 6 0.000488281 171.101 1 temp/skin_11_600_OF.mzML1003 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00005435515 1483 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746452 73648.1 232.54 0.0 9 0.0 430.295 1 temp/bld_plt1_05_1440_1.mzML1483 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00013655151 323 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746445 47548.3 50.0626 1.49283 5 0.000350952 235.092 1 temp/bld_plt1_01_600_1.mzML323 1 CCMSLIB00005464123 687 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746429 471787.0 104.917 80.2496 5 0.0135651 169.05 1 temp/skin_03_600_FH.mzML687 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005464123 725 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746424 288096.0 110.285 79.9787 5 0.0135193 169.05 1 temp/skin_09_600_FH.mzML725 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010152451 2108 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746403 24358.5 331.894 0.702015 3 0.000213623 304.3 1 temp/derm_000092385.mzML2108 1 Benzododecinium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 304.3 304.3 1.0 CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 """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""" CYDRXTMLKJDRQH-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 304.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze CYDRXTMLKJDRQH-UHFFFAOYSA-N CYDRXTMLKJDRQH Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152451 CCMSLIB00013642900 1604 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746382 437745.0 247.833 5.2378 2 0.0015564 297.149 1 temp/skin_09_120_FH.mzML1604 1 CCMSLIB00005738623 1814 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746378 59233.2 276.974 0.655747 4 0.000183105 279.232 1 temp/skin_05_90_UB.mzML1814 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1153 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746375 279813.0 181.586 13.5671 4 0.00405884 299.164 1 temp/skin_02_120_UB.mzML1153 1 CCMSLIB00003136025 1988 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746369 40335.2 313.556 2.20632 3 0.000671387 304.3 1 temp/bld_plt2_02_360_1.mzML1988 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00006679960 2538 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746362 103854.0 390.91 0.323208 9 9.15527e-05 283.263 1 temp/skin_11_90_UB.mzML2538 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010140012 1363 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746358 28427.0 212.064 1.33609 3 0.000366211 274.092 1 temp/bld_plt1_trep_09_120_T1.mzML1363 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00005884957 357 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746348 99647.2 54.7982 73.9245 5 0.0135345 183.1 1 temp/skin_08_1440_FH.mzML357 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005464123 684 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746338 196170.0 108.65 79.7982 5 0.0134888 169.049 1 temp/skin_09_90_UB.mzML684 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005884958 294 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746325 83316.2 45.575 73.1744 4 0.0133972 183.099 1 temp/skin_08_480_FH.mzML294 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00006679960 2199 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746313 57040.4 342.398 0.323208 10 9.15527e-05 283.263 1 temp/skin_09_90_UB.mzML2199 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003135932 745 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746313 398222.0 112.467 3.50009 5 0.000640869 183.102 1 temp/skin_03_1440_UB.mzML745 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 1712 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74631 45105.4 263.667 0.218582 6 6.10352e-05 279.232 1 temp/skin_09_600_OF.mzML1712 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2518 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7463 32222.8 402.456 7.33575 2 0.00154114 210.088 1 temp/bld_plt1_02_60_1.mzML2518 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643520 1168 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746297 324447.0 180.864 12.241 4 0.00366211 299.164 1 temp/skin_10_240_UB.mzML1168 1 CCMSLIB00005436240 111 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746283 167632.0 16.4196 1.92247 2 0.000701904 365.106 1 temp/skin_04_480_FH.mzML111 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010149160 2118 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746283 42754.5 324.988 0.406584 5 0.000244141 600.468 1 temp/skin_07_120_UB.mzML2118 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013651299 1854 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746242 101492.0 285.145 0.72934 4 0.000335693 460.269 1 temp/derm_000092426.mzML1854 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000567955 2136 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746242 24570.7 328.003 0.434032 6 0.00012207 281.247 1 temp/skin_05_360_FH.mzML2136 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000578056 1179 ccms_peak/raw_data/diphen_calcurve_1ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746238 90414.6 173.522 79.7925 4 0.0130157 163.133 1 temp/diphen_calcurve_1ngmL_1.mzML1179 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00003135932 1759 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746231 48256.3 272.184 3.83343 5 0.000701904 183.102 1 temp/skin_02_60_UB.mzML1759 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135796 999 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746228 34377.0 154.867 0.112598 3 3.05176e-05 271.032 1 temp/bld_plt1_09_1440_1.mzML999 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00013643520 1167 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746209 278560.0 180.902 12.241 4 0.00366211 299.164 1 temp/skin_07_720_FH.mzML1167 1 CCMSLIB00003135932 1363 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746187 101593.0 207.542 3.41675 6 0.00062561 183.102 1 temp/skin_04_90_UB.mzML1363 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005774649 2180 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746184 85941.1 339.356 1.89908 3 0.000518799 273.184 1 temp/skin_02_60_OF.mzML2180 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00006118423 723 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746172 399458.0 115.777 80.5204 3 0.0136108 169.05 1 temp/skin_10_60_UB.mzML723 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010132844 1646 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746154 359816.0 259.102 0.662945 10 0.000274658 414.301 1 temp/bld_plt1_07_600_1.mzML1646 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00013642900 1599 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746151 691357.0 248.208 5.3405 2 0.00158691 297.149 1 temp/skin_09_600_UB.mzML1599 1 CCMSLIB00005738623 2246 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74615 191835.0 342.463 0.437164 7 0.00012207 279.232 1 temp/skin_03_360_OF.mzML2246 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2973 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746149 31068.4 466.597 6.46417 2 0.00135803 210.087 1 temp/derm_000092412.mzML2973 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 950 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746119 85986.9 148.495 3.00007 5 0.000549316 183.102 1 temp/skin_07_90_OF.mzML950 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010125664 2529 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746118 27174.7 390.008 1.61071 7 0.000427246 265.253 1 temp/skin_11_360_FH.mzML2529 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013643520 1173 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746113 197764.0 181.432 12.853 4 0.00384521 299.164 1 temp/skin_04_60_UB.mzML1173 1 CCMSLIB00013643520 1278 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746103 169169.0 199.138 11.1189 4 0.00332642 299.165 1 temp/skin_09_600_UB.mzML1278 1 CCMSLIB00005884957 1797 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746099 111640.0 282.627 28.5864 6 0.00523376 183.081 1 temp/bld_plt1_07_240_1.mzML1797 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135932 949 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746078 100802.0 148.799 2.33339 5 0.000427246 183.101 1 temp/skin_10_720_FH.mzML949 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651672 1828 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746076 79600.7 285.408 0.293995 2 0.00012207 415.212 1 temp/bld_plt1_01_720_1.mzML1828 1 CCMSLIB00003138966 1565 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746074 102421.0 243.002 1.96195 6 0.000335693 171.102 1 temp/skin_01_480_UB.mzML1565 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00010150325 2392 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746069 66313.9 372.069 0.561148 5 0.000183105 326.306 1 temp/skin_09_60_FH.mzML2392 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00013645344 1525 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746065 56445.6 237.192 83.5788 5 0.0151367 181.122 1 temp/skin_10_120_UB.mzML1525 1 CCMSLIB00003135932 1780 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746048 67663.5 271.05 4.75012 6 0.000869751 183.102 1 temp/skin_07_360_UB.mzML1780 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006120164 205 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746045 136121.0 30.7517 0.435669 4 7.62939e-05 175.119 1 temp/skin_02_1440_UB.mzML205 1 L-(+)-Arginine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006120164 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746041 228484.0 22.8532 2.57806 2 0.000732422 284.099 1 temp/skin_09_30_UB.mzML154 1 CCMSLIB00013645245 160 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746031 185148.0 23.3462 3.54483 2 0.00100708 284.099 1 temp/skin_07_30_OF.mzML160 1 CCMSLIB00013655185 972 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746031 40388.8 146.41 2.67278 6 0.000732422 274.031 1 temp/bld_plt1_blk_05.mzML972 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00006367888 462 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74603 18742.9 72.3874 12.6855 2 0.00369263 291.086 1 temp/skin_09_240_OF.mzML462 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367888 CCMSLIB00006681219 407 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746026 22019.4 62.0244 0.0871338 3 1.52588e-05 175.119 1 temp/skin_11_60_OF.mzML407 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00010133612 1824 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746021 73013.2 285.812 42.9667 2 0.0197754 460.269 1 temp/skin_01_90_OF.mzML1824 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135932 913 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74602 79890.8 143.677 3.33341 5 0.000610352 183.102 1 temp/skin_02_0_FH.mzML913 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1597 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.746007 755448.0 246.77 5.2378 2 0.0015564 297.149 1 temp/skin_04_720_OF.mzML1597 1 CCMSLIB00004680092 1234 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.746005 69771.0 192.02 3.31866 2 0.00143433 432.202 1 temp/bld_plt2_08_480_1.mzML1234 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00005464123 618 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74597 354353.0 93.8787 79.8885 5 0.013504 169.049 1 temp/skin_11_120_OF.mzML618 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005435596 1494 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745916 52208.1 234.14 0.233723 2 0.00012207 522.286 1 temp/derm_000092431.mzML1494 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+Na 522.286 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 522.286 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:CCMSLIB00005435596 CCMSLIB00013654623 1030 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745904 37346.2 159.755 3.26581 5 0.000976562 299.027 1 temp/bld_plt1_04_600_1.mzML1030 1 CCMSLIB00013651150 155 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745901 87304.8 23.2481 1.77313 3 0.00038147 215.139 1 temp/skin_02_0_UB.mzML155 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00010145118 1759 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745886 30066.6 275.735 0.104121 2 3.05176e-05 293.098 1 temp/bld_plt2_04_1440_1.mzML1759 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00004694538 457 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745879 31890.1 70.4385 65.619 4 0.0134583 205.084 1 temp/skin_09_30_OF.mzML457 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00013642900 1624 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745862 590758.0 247.304 5.2378 2 0.0015564 297.149 1 temp/skin_11_120_FH.mzML1624 1 CCMSLIB00013643520 1283 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745861 166845.0 199.373 11.935 4 0.00357056 299.164 1 temp/skin_10_1440_OF.mzML1283 1 CCMSLIB00005738623 2661 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74585 17208.5 426.655 0.437164 4 0.00012207 279.232 1 temp/bld_plt1_07_1440_1.mzML2661 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003138424 2019 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745847 37827.7 313.248 30.0872 3 0.00915527 304.3 1 temp/skin_08_480_UB.mzML2019 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013643520 1180 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745825 328326.0 180.89 12.547 4 0.00375366 299.164 1 temp/skin_04_360_OF.mzML1180 1 CCMSLIB00013643816 1642 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745817 81871.3 254.311 3.69051 6 0.0010376 281.154 1 temp/skin_02_480_UB.mzML1642 1 CCMSLIB00003136870 2510 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745801 70558.6 392.735 0.215472 8 6.10352e-05 283.263 1 temp/skin_08_240_UB.mzML2510 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 925 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745796 171501.0 139.987 3.58342 5 0.000656128 183.102 1 temp/skin_11_60_OF.mzML925 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1581 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745793 474308.0 247.324 4.31348 2 0.00128174 297.148 1 temp/skin_08_240_OF.mzML1581 1 CCMSLIB00010149160 2081 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745777 53026.0 325.984 1.11811 5 0.000671387 600.469 1 temp/skin_08_30_UB.mzML2081 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006673974 971 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745756 237736.0 150.845 3.47802 7 0.000595093 171.102 1 temp/skin_04_720_OF.mzML971 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00005884958 1854 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745748 71924.3 288.291 85.8425 4 0.0157166 183.102 1 temp/skin_04_30_OF.mzML1854 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00010122949 535 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745744 23421.3 83.1506 1.25837 4 0.000259399 206.139 1 temp/skin_04_0_FH.mzML535 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00003135259 2665 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745744 37491.5 423.834 7.98943 2 0.00167847 210.088 1 temp/bld_plt2_04_0_1.mzML2665 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651299 1821 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745741 315258.0 284.08 0.265215 4 0.00012207 460.27 1 temp/bld_plt1_11_0_1.mzML1821 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005738623 2208 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745708 110193.0 344.423 0.546456 7 0.000152588 279.232 1 temp/skin_01_30_UB.mzML2208 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136765 2249 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745702 148310.0 343.284 0.215472 9 6.10352e-05 283.263 1 temp/skin_11_720_UB.mzML2249 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135259 2998 ccms_peak/raw_data/skin_blank_04_20200808033839.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745676 30763.7 448.38 6.17365 2 0.001297 210.087 1 temp/skin_blank_04_20200808033839.mzML2998 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 866 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745654 112819.0 135.281 3.91676 5 0.000717163 183.102 1 temp/skin_10_30_FH.mzML866 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006367396 607 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745626 27809.8 95.8766 13.7339 3 0.0039978 291.086 1 temp/skin_10_60_FH.mzML607 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00005738623 2214 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745612 62587.6 342.381 0.765038 6 0.000213623 279.232 1 temp/skin_01_60_OF.mzML2214 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000424785 302 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745607 32968.6 46.2709 6.48876 2 0.00117493 181.072 1 temp/bld_plt1_10_600_1.mzML302 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00006679960 2212 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7456 117344.0 344.094 0.861887 11 0.000244141 283.263 1 temp/skin_07_1440_FH.mzML2212 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013642900 1581 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745586 396680.0 248.904 4.10808 2 0.0012207 297.148 1 temp/skin_08_90_FH.mzML1581 1 CCMSLIB00005738623 2193 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745583 232991.0 342.748 1.09291 9 0.000305176 279.232 1 temp/skin_02_480_FH.mzML2193 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000221217 483 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745563 25165.0 76.4433 3.56456 3 0.0010376 291.086 1 temp/skin_09_30_UB.mzML483 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006681219 297 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745561 33942.0 45.7411 0.261401 4 4.57764e-05 175.119 1 temp/skin_03_720_UB.mzML297 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00005436240 117 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745559 38662.0 17.4457 2.42399 2 0.00088501 365.106 1 temp/skin_05_1440_OF.mzML117 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005731255 1921 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745555 48946.6 292.177 2.06165 8 0.000579834 281.248 1 temp/skin_11_480_OF.mzML1921 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013643520 1151 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745548 342338.0 181.396 13.4651 3 0.00402832 299.164 1 temp/skin_04_0_OF.mzML1151 1 CCMSLIB00006366412 491 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745534 34879.2 73.8273 12.1613 3 0.00354004 291.086 1 temp/skin_11_480_UB.mzML491 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005884957 355 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745511 94921.3 54.6159 72.9244 5 0.0133514 183.099 1 temp/skin_04_240_UB.mzML355 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135932 1363 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745502 79676.1 208.266 4.2501 6 0.000778198 183.102 1 temp/skin_02_720_UB.mzML1363 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003138966 1564 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7455 151411.0 242.634 2.40785 5 0.000411987 171.102 1 temp/skin_10_1440_FH.mzML1564 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135932 1875 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745498 92830.0 286.001 3.58342 6 0.000656128 183.102 1 temp/skin_03_600_UB.mzML1875 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2874 ccms_peak/raw_data/diphen_calcurve_blk_7.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745489 34138.8 427.747 6.68207 2 0.00140381 210.087 1 temp/diphen_calcurve_blk_7.mzML2874 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884958 195 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745474 106762.0 29.2622 85.9258 4 0.0157318 183.102 1 temp/skin_05_1440_OF.mzML195 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00005464123 680 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745459 207801.0 108.584 79.7982 5 0.0134888 169.049 1 temp/skin_01_240_UB.mzML680 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005738623 1803 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745455 24760.2 281.946 0.655747 5 0.000183105 279.232 1 temp/skin_01_0_UB.mzML1803 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1595 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745449 237384.0 248.469 5.4432 3 0.00161743 297.149 1 temp/skin_09_360_UB.mzML1595 1 CCMSLIB00000205903 157 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745443 19609.7 23.1476 1.0129 4 0.000244141 241.031 1 temp/bld_plt1_05_480_1.mzML157 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00006675448 399 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745429 58703.2 59.6336 0.223743 3 9.15527e-05 409.187 1 temp/skin_03_1440_UB.mzML399 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00005884957 374 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745426 98995.4 55.9506 73.7578 5 0.013504 183.1 1 temp/skin_02_720_UB.mzML374 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651150 157 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745421 123352.0 23.6032 2.5533 3 0.000549316 215.139 1 temp/skin_11_0_UB.mzML157 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005464123 615 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745409 346015.0 94.6184 80.069 5 0.0135345 169.05 1 temp/skin_05_360_UB.mzML615 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005435595 1523 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745392 49886.0 238.778 1.44607 8 0.000671387 464.283 1 temp/bld_plt2_01_240_1.mzML1523 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00006366743 330 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74538 18542.6 50.6739 13.0 2 0.00378418 291.086 1 temp/skin_04_240_FH.mzML330 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00006366743 312 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745371 19832.2 47.7386 12.371 2 0.00360107 291.086 1 temp/skin_04_600_OF.mzML312 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00010148019 1940 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745354 39057.3 295.03 0.0 6 0.0 300.29 1 temp/skin_11_120_UB.mzML1940 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010148019 1917 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745343 155718.0 294.355 0.71139 8 0.000213623 300.289 1 temp/skin_11_360_FH.mzML1917 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005738623 1824 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745328 74403.2 278.011 0.218582 4 6.10352e-05 279.232 1 temp/skin_11_120_OF.mzML1824 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1582 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745311 538536.0 247.367 4.41618 2 0.00131226 297.148 1 temp/skin_02_120_UB.mzML1582 1 CCMSLIB00013655151 510 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745306 24911.8 78.8636 2.40151 5 0.000564575 235.093 1 temp/bld_plt1_10_0_1.mzML510 1 CCMSLIB00010133612 1859 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745269 53302.7 284.285 42.7678 2 0.0196838 460.269 1 temp/skin_05_120_OF.mzML1859 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00010118559 1269 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745266 165356.0 194.645 2.94292 5 0.00050354 171.102 1 temp/skin_09_90_FH.mzML1269 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00003136054 2042 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745233 27720.7 316.719 2.70776 5 0.000823975 304.3 1 temp/skin_01_120_FH.mzML2042 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QQQ Isolated Data from Maria Maansson Data deposited by marjo M+ 304.301 304.3 1.0 10328355 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 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Cancer[Bioactivity (Active against)] CYDRXTMLKJDRQH-UHFFFAOYSA-N CYDRXTMLKJDRQH Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136054 CCMSLIB00013645927 1929 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74523 62310.7 293.434 0.41348 7 0.00012207 295.227 1 temp/skin_03_1440_FH.mzML1929 1 CCMSLIB00013643520 1271 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745228 171781.0 199.379 12.445 4 0.00372314 299.164 1 temp/skin_08_240_OF.mzML1271 1 CCMSLIB00003135932 1870 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745198 45970.9 288.224 4.58345 5 0.000839233 183.102 1 temp/skin_07_720_UB.mzML1870 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010133733 881 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745194 39152.3 132.832 0.730654 4 0.000244141 334.139 1 temp/skin_11_30_OF.mzML881 1 Golotimod ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 334.14 333.132 1.0 N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O """InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1""" CATMPQFFVNKDEY-YPMHNXCESA-N 3.0 Positive MCE-DRUG 334.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 CATMPQFFVNKDEY-YPMHNXCESA-N CATMPQFFVNKDEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133733 CCMSLIB00013651272 1885 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745146 41758.5 293.065 0.714418 3 0.000183105 256.3 1 temp/skin_10_720_FH.mzML1885 1 CCMSLIB00010138896 1648 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745139 80446.2 259.41 0.338842 12 0.000152588 450.322 1 temp/bld_plt1_07_600_1.mzML1648 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00005774649 2173 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745101 68072.3 338.676 1.00539 3 0.000274658 273.185 1 temp/skin_02_30_OF.mzML2173 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00013643520 1159 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745097 233788.0 180.43 11.8329 4 0.00354004 299.164 1 temp/skin_07_30_FH.mzML1159 1 CCMSLIB00003135932 862 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745091 107458.0 134.997 3.58342 5 0.000656128 183.102 1 temp/skin_10_120_OF.mzML862 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003139097 2425 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74509 62295.0 378.514 0.993207 4 0.000305176 307.263 1 temp/skin_07_90_UB.mzML2425 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 1.0 1783842 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- 3.0 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 CCMSLIB00013654623 1028 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74509 34012.5 159.793 3.26581 5 0.000976562 299.027 1 temp/bld_plt1_09_1440_1.mzML1028 1 CCMSLIB00013654623 1075 ccms_peak/raw_data/skin_blank_04_20200808033839.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745054 34375.9 158.568 2.3473 5 0.000701904 299.027 1 temp/skin_blank_04_20200808033839.mzML1075 1 CCMSLIB00003135932 1852 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745048 42419.5 288.186 3.83343 6 0.000701904 183.102 1 temp/skin_09_90_UB.mzML1852 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010149160 2135 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745047 61183.6 331.56 0.914814 6 0.000549316 600.469 1 temp/skin_04_30_OF.mzML2135 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013642900 1630 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745044 368336.0 248.91 5.2378 3 0.0015564 297.149 1 temp/skin_04_480_FH.mzML1630 1 CCMSLIB00003134570 590 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74504 67393.5 90.7245 23.9379 4 0.00395203 165.091 1 temp/skin_05_30_OF.mzML590 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013642900 1579 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.745011 370498.0 246.838 5.13509 2 0.00152588 297.149 1 temp/skin_05_720_FH.mzML1579 1 CCMSLIB00005884958 317 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.745008 86775.5 47.7869 72.4244 4 0.0132599 183.099 1 temp/skin_09_0_FH.mzML317 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00013643520 1286 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744999 182448.0 199.395 11.3229 4 0.00338745 299.165 1 temp/skin_08_0_UB.mzML1286 1 CCMSLIB00010133244 136 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744997 29146.5 20.4248 0.129796 5 3.05176e-05 235.119 1 temp/derm_000092448.mzML136 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005736064 2528 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744983 44324.5 393.366 1.19359 8 0.000335693 281.247 1 temp/skin_08_720_FH.mzML2528 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00006366412 520 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744981 32045.3 82.0859 11.9516 3 0.003479 291.087 1 temp/skin_07_1440_OF.mzML520 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005884957 1086 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744964 59458.8 165.152 85.5924 5 0.0156708 183.102 1 temp/derm_000092417.mzML1086 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005733471 2793 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744954 33063.0 444.768 2.82121 5 0.000793457 281.248 1 temp/bld_plt1_05_240_1.mzML2793 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00003135932 461 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744948 242455.0 72.3497 3.66676 5 0.000671387 183.102 1 temp/skin_01_480_FH.mzML461 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435514 1483 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744941 91872.5 233.245 0.204219 8 9.15527e-05 448.306 1 temp/bld_plt2_08_360_1.mzML1483 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00013645104 1487 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744918 141540.0 228.821 2.48089 8 0.000732422 295.227 1 temp/skin_04_720_FH.mzML1487 1 CCMSLIB00013651275 1547 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744908 38384.6 241.125 1.76917 6 0.000320435 181.122 1 temp/skin_08_0_FH.mzML1547 1 CCMSLIB00010152594 2189 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744904 218860.0 339.139 0.10932 2 3.05176e-05 279.159 1 temp/skin_10_240_OF.mzML2189 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013647550 2194 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744889 61141.9 347.131 2.29572 3 0.000762939 332.332 1 temp/bld_plt1_03_90_1.mzML2194 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00003135932 1758 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744874 40681.6 274.98 3.91676 6 0.000717163 183.102 1 temp/skin_09_1440_UB.mzML1758 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651150 160 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744859 230669.0 23.2857 1.63128 3 0.000350952 215.139 1 temp/skin_03_0_UB.mzML160 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135259 2592 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744855 35112.0 414.71 6.5368 2 0.00137329 210.087 1 temp/bld_plt2_08_09_1.mzML2592 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651275 1570 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744853 55136.4 241.317 2.44313 5 0.000442505 181.122 1 temp/skin_04_720_UB.mzML1570 1 CCMSLIB00006124050 2420 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744848 57195.8 384.314 0.185377 11 6.10352e-05 329.248 1 temp/bld_plt2_10_90_1.mzML2420 1 Docosahexaenoic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 329.248 0.0 1.0 CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 329.248 UPDATE-SINGLE-ANNOTATED-GOLD Gold C22H32O2 MBMBGCFOFBJSGT-KUBAVDMBSA-N MBMBGCFOFBJSGT Lipids and lipid-like molecules Fatty Acyls Fatty acids and conjugates Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006124050 CCMSLIB00013654623 1057 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744846 32491.1 159.246 3.77609 5 0.00112915 299.027 1 temp/bld_plt1_blk_05.mzML1057 1 CCMSLIB00013651299 1836 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744841 267127.0 283.958 0.464126 3 0.000213623 460.27 1 temp/skin_02_600_UB.mzML1836 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000567955 2549 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744836 40486.7 394.623 1.3021 7 0.000366211 281.247 1 temp/skin_04_360_FH.mzML2549 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000209584 964 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744833 124973.0 151.04 0.620517 5 0.000106812 172.133 1 temp/skin_02_1440_FH.mzML964 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00003135932 708 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744827 251119.0 108.447 4.08343 5 0.000747681 183.102 1 temp/skin_05_0_FH.mzML708 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010140010 1410 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744796 26962.0 220.241 0.556703 4 0.000152588 274.092 1 temp/bld_plt1_07_120_1.mzML1410 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00010149160 2146 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744795 49164.2 331.923 0.203292 5 0.00012207 600.468 1 temp/skin_10_120_OF.mzML2146 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135259 2991 ccms_peak/raw_data/skin_blank_19.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744794 30426.2 448.307 6.60944 3 0.00138855 210.087 1 temp/skin_blank_19.mzML2991 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000221217 474 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744793 26689.4 74.7608 2.83068 3 0.000823975 291.086 1 temp/skin_01_240_OF.mzML474 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005738623 2545 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744786 28037.5 405.911 0.437164 5 0.00012207 279.232 1 temp/bld_plt1_10_360_1.mzML2545 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010114338 2247 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744768 77215.5 346.312 2.07092 8 0.000549316 265.252 1 temp/skin_04_360_UB.mzML2247 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135796 1035 ccms_peak/raw_data/skin_blank_17.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744761 31346.4 153.162 0.225195 3 6.10352e-05 271.032 1 temp/skin_blank_17.mzML1035 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00010132844 1507 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744751 244735.0 236.136 0.220982 9 9.15527e-05 414.3 1 temp/bld_plt2_04_360_1.mzML1507 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00010149160 2130 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744728 42083.2 332.555 1.11811 5 0.000671387 600.469 1 temp/skin_10_0_FH.mzML2130 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013642900 1577 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744725 431723.0 247.199 4.41618 2 0.00131226 297.148 1 temp/skin_02_30_OF.mzML1577 1 CCMSLIB00010137482 966 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744725 136675.0 151.615 1.41832 5 0.000244141 172.133 1 temp/skin_01_1440_OF.mzML966 1 gabapentin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 172.133 171.126 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010137482 CCMSLIB00013651747 2036 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744722 65453.3 316.879 1.0362 3 0.000427246 412.322 1 temp/skin_07_600_FH.mzML2036 1 CCMSLIB00003135932 1679 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744717 79854.7 256.128 3.08341 6 0.000564575 183.102 1 temp/skin_03_30_FH.mzML1679 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1194 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744717 557632.0 180.299 12.955 4 0.00387573 299.164 1 temp/skin_11_90_FH.mzML1194 1 CCMSLIB00013651299 1871 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744715 180359.0 284.196 0.663037 4 0.000305176 460.27 1 temp/skin_11_240_OF.mzML1871 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000567955 1901 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744712 77299.4 291.839 2.27867 7 0.000640869 281.248 1 temp/skin_03_720_UB.mzML1901 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 1511 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744672 61555.3 235.562 3.58342 6 0.000656128 183.102 1 temp/skin_09_0_UB.mzML1511 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1271 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744662 124048.0 199.732 11.935 4 0.00357056 299.164 1 temp/skin_07_60_FH.mzML1271 1 CCMSLIB00010152594 2266 ccms_peak/raw_data/skin_blank_26.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74466 53601.6 338.745 0.218639 3 6.10352e-05 279.159 1 temp/skin_blank_26.mzML2266 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00006675448 362 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744658 34413.7 56.0789 0.074581 3 3.05176e-05 409.187 1 temp/bld_plt1_11_600_1.mzML362 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00003139384 136 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744655 80077.0 20.0831 0.924322 6 0.000183105 198.097 1 temp/skin_01_1440_OF.mzML136 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00000221217 290 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744645 47187.2 43.7017 1.46776 3 0.000427246 291.087 1 temp/skin_03_600_FH.mzML290 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013655185 1001 ccms_peak/raw_data/derm_condition2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744635 37870.0 146.455 1.33639 5 0.000366211 274.03 1 temp/derm_condition2.mzML1001 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013643520 1291 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744611 133890.0 199.952 12.343 4 0.00369263 299.164 1 temp/skin_09_30_OF.mzML1291 1 CCMSLIB00013645344 1556 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744601 109660.0 236.678 84.0843 5 0.0152283 181.122 1 temp/skin_11_360_OF.mzML1556 1 CCMSLIB00013643520 1318 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744593 196621.0 199.568 11.3229 4 0.00338745 299.165 1 temp/skin_09_600_FH.mzML1318 1 CCMSLIB00005463897 1679 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744574 46252.8 261.532 0.0854167 10 3.05176e-05 357.279 1 temp/bld_plt2_04_120_1.mzML1679 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00010128712 209 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744527 138852.0 30.9465 1.74691 5 0.000396729 227.103 1 temp/skin_07_480_OF.mzML209 1 Carbidopa LC-ESI Orbitrap Crude Pieter C. Dorrestein Nina Zhao M+H 227.103 226.095 1.0 28860-95-9 34359 O=C(O)[C@@](NN)(Cc1cc(O)c(O)cc1)C InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1 3.0 Positive GNPS-LIBRARY 227.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N2O4 TZFNLOMSOLWIDK-JTQLQIEISA-N TZFNLOMSOLWIDK Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128712 CCMSLIB00005884957 188 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744524 85731.5 27.8969 85.5924 5 0.0156708 183.102 1 temp/skin_01_60_FH.mzML188 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643520 1306 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744469 185532.0 199.62 11.5269 3 0.00344849 299.164 1 temp/skin_02_720_UB.mzML1306 1 CCMSLIB00005436240 113 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744467 92547.5 16.5373 2.67474 2 0.000976562 365.106 1 temp/skin_04_600_OF.mzML113 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135932 1655 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744451 50422.1 257.173 3.91676 5 0.000717163 183.102 1 temp/skin_08_1440_UB.mzML1655 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1847 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744447 135755.0 284.579 0.0663037 3 3.05176e-05 460.27 1 temp/bld_plt1_trep_10_120_T3.mzML1847 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005884957 354 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744446 100085.0 53.9548 73.0911 5 0.013382 183.099 1 temp/skin_02_1440_UB.mzML354 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010102043 392 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744439 23831.1 60.6849 1.20953 3 0.000274658 227.079 1 temp/bld_plt2_03_720_1.mzML392 1 tryptophan CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 227.079 204.09 1.0 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 Positive BERKELEY-LAB 227.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00010102043 CCMSLIB00010145118 1867 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744438 56689.5 291.702 1.35357 3 0.000396729 293.098 1 temp/bld_plt1_11_0_1.mzML1867 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006366412 349 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744435 28908.2 54.1946 12.8952 3 0.00375366 291.086 1 temp/skin_08_90_OF.mzML349 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005884957 359 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744374 106556.0 55.0764 72.8411 5 0.0133362 183.099 1 temp/skin_04_360_UB.mzML359 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643520 1178 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744364 473847.0 180.001 11.935 4 0.00357056 299.164 1 temp/skin_03_60_UB.mzML1178 1 CCMSLIB00010149160 2113 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744344 55711.9 328.45 0.0 5 0.0 600.468 1 temp/skin_08_480_OF.mzML2113 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010147050 2071 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744319 31732.7 320.669 0.429324 3 0.00012207 284.331 1 temp/skin_10_90_FH.mzML2071 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00005738623 2228 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744313 107619.0 343.36 0.765038 7 0.000213623 279.232 1 temp/skin_05_240_UB.mzML2228 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000209584 954 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744307 234642.0 149.384 0.443227 5 7.62939e-05 172.133 1 temp/skin_09_1440_FH.mzML954 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00010133244 114 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744307 398163.0 16.7535 0.194694 6 4.57764e-05 235.119 1 temp/skin_11_90_OF.mzML114 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013642900 1616 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744297 752866.0 248.175 4.72429 2 0.00140381 297.149 1 temp/skin_05_360_FH.mzML1616 1 CCMSLIB00010145118 1312 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744267 38194.2 198.123 1.14533 2 0.000335693 293.098 1 temp/bld_plt1_blk_05.mzML1312 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005464123 617 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744248 341367.0 94.5233 79.5274 5 0.013443 169.049 1 temp/skin_03_240_OF.mzML617 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006673974 964 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744218 406320.0 151.576 2.94294 7 0.00050354 171.102 1 temp/skin_05_240_FH.mzML964 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00003135932 897 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744214 97430.4 139.421 3.33341 5 0.000610352 183.102 1 temp/skin_02_1440_OF.mzML897 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1839 ccms_peak/raw_data/derm_000092378.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744175 194262.0 283.369 0.795644 3 0.000366211 460.269 1 temp/derm_000092378.mzML1839 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005436240 108 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744172 104862.0 16.0494 1.67172 2 0.000610352 365.106 1 temp/skin_03_720_OF.mzML108 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135259 2694 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744163 38391.0 426.448 6.82733 2 0.00143433 210.087 1 temp/bld_plt2_04_90_1.mzML2694 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651150 165 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744136 90758.1 24.6493 2.2696 3 0.000488281 215.139 1 temp/skin_09_240_UB.mzML165 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135259 2645 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744133 37895.4 423.759 6.97259 2 0.00146484 210.087 1 temp/bld_plt1_09_60_1.mzML2645 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013645344 1516 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744123 60593.0 236.808 84.0001 5 0.015213 181.122 1 temp/skin_10_0_UB.mzML1516 1 CCMSLIB00000567955 1916 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744116 63169.4 292.377 1.73613 6 0.000488281 281.247 1 temp/skin_11_90_OF.mzML1916 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 2183 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74411 108645.0 344.644 0.765038 7 0.000213623 279.232 1 temp/skin_08_90_FH.mzML2183 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005731255 1901 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744106 38413.4 292.504 2.49569 5 0.000701904 281.248 1 temp/skin_05_90_OF.mzML1901 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013643520 1152 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744099 239123.0 181.24 11.935 4 0.00357056 299.164 1 temp/skin_10_30_OF.mzML1152 1 CCMSLIB00005731255 2440 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744097 34078.1 372.849 1.19359 6 0.000335693 281.247 1 temp/skin_03_600_UB.mzML2440 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135932 1853 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744096 43429.9 286.804 3.83343 5 0.000701904 183.102 1 temp/skin_08_480_FH.mzML1853 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1305 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744082 148277.0 199.997 12.241 4 0.00366211 299.164 1 temp/skin_11_90_UB.mzML1305 1 CCMSLIB00013643520 1282 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744077 176500.0 199.892 12.955 4 0.00387573 299.164 1 temp/skin_05_240_FH.mzML1282 1 CCMSLIB00003135932 1329 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744072 83476.5 208.718 3.16674 6 0.000579834 183.102 1 temp/skin_04_0_OF.mzML1329 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2510 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744054 18192.0 392.236 0.109291 5 3.05176e-05 279.232 1 temp/skin_01_1440_UB.mzML2510 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136870 2202 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744028 38817.9 344.235 0.430943 8 0.00012207 283.263 1 temp/skin_09_60_UB.mzML2202 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005435595 1500 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74402 73810.6 234.153 1.77472 9 0.000823975 464.283 1 temp/derm_000092407.mzML1500 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00013643520 1306 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.744011 197438.0 198.826 11.4249 4 0.00341797 299.165 1 temp/skin_11_120_FH.mzML1306 1 CCMSLIB00010111615 187 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.744003 31967.9 28.264 1.25837 5 0.000259399 206.139 1 temp/skin_02_30_OF.mzML187 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00013644068 1186 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743996 140858.0 183.318 1.92962 7 0.000473022 245.139 1 temp/skin_04_720_UB.mzML1186 1 CCMSLIB00013654623 1074 ccms_peak/raw_data/derm_condition2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743979 30531.3 157.23 2.24525 5 0.000671387 299.027 1 temp/derm_condition2.mzML1074 1 CCMSLIB00013642900 1577 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743941 405569.0 246.678 5.75131 2 0.00170898 297.149 1 temp/skin_04_60_OF.mzML1577 1 CCMSLIB00010148019 1931 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743911 307388.0 295.044 2.33742 7 0.000701904 300.29 1 temp/skin_11_1440_FH.mzML1931 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013655185 953 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743909 35456.4 146.735 2.00459 5 0.000549316 274.031 1 temp/bld_plt2_03_60_1.mzML953 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005884958 356 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743906 70673.3 54.6384 72.6744 4 0.0133057 183.099 1 temp/skin_10_600_OF.mzML356 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003135932 1823 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7439 44455.2 284.981 4.41677 5 0.000808716 183.102 1 temp/skin_05_720_FH.mzML1823 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013647445 1470 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743897 36335.8 229.926 1.76137 6 0.000488281 277.216 1 temp/skin_10_90_UB.mzML1470 1 CCMSLIB00013651299 1866 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743895 345862.0 284.06 0.72934 3 0.000335693 460.269 1 temp/skin_09_600_FH.mzML1866 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010152594 2250 ccms_peak/raw_data/skin_blank_08.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743872 41247.6 338.549 0.0 2 0.0 279.159 1 temp/skin_blank_08.mzML2250 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00010114338 2232 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743858 32832.3 346.944 1.49566 6 0.000396729 265.253 1 temp/skin_03_0_OF.mzML2232 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00000567955 1907 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743844 52746.3 292.184 2.7127 7 0.000762939 281.248 1 temp/skin_02_1440_UB.mzML1907 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013646278 1852 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743838 19719.4 286.565 0.7706 5 0.000213623 277.216 1 temp/skin_08_480_UB.mzML1852 1 CCMSLIB00000221715 283 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743832 37132.8 42.9814 5.228 4 0.000915527 175.119 1 temp/skin_11_600_UB.mzML283 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00010149160 2135 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743829 49675.1 334.497 2.23621 5 0.00134277 600.467 1 temp/skin_01_90_OF.mzML2135 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013643520 1195 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743816 443768.0 180.506 12.037 4 0.00360107 299.164 1 temp/skin_11_30_OF.mzML1195 1 CCMSLIB00003135932 1870 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743789 46834.0 288.671 4.08343 5 0.000747681 183.102 1 temp/skin_05_90_FH.mzML1870 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645245 154 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743777 168033.0 23.3046 3.32999 2 0.000946045 284.099 1 temp/skin_07_0_UB.mzML154 1 CCMSLIB00006521569 210 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743773 45637.0 31.2662 12.2192 3 0.00221252 181.072 1 temp/skin_05_360_OF.mzML210 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00013654799 1278 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743739 22309.9 195.304 6.12018 5 0.0020752 339.076 1 temp/derm_000092412.mzML1278 1 CCMSLIB00010114338 2664 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743732 25010.1 412.457 2.30102 6 0.000610352 265.252 1 temp/skin_04_240_UB.mzML2664 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005436240 115 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74373 70068.7 16.9495 1.67172 2 0.000610352 365.106 1 temp/skin_03_30_OF.mzML115 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135932 1720 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743722 46318.2 265.75 2.33339 5 0.000427246 183.101 1 temp/skin_01_90_FH.mzML1720 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1315 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743682 179355.0 200.058 11.8329 4 0.00354004 299.164 1 temp/skin_11_90_OF.mzML1315 1 CCMSLIB00005464123 685 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743643 224227.0 108.641 80.2496 5 0.0135651 169.05 1 temp/skin_08_240_UB.mzML685 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005738623 2501 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743627 28240.2 395.016 0.874329 6 0.000244141 279.232 1 temp/bld_plt2_07_720_1.mzML2501 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010132841 1637 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743613 347354.0 258.082 0.147321 11 6.10352e-05 414.3 1 temp/bld_plt2_04_0_1.mzML1637 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132841 CCMSLIB00013642900 1578 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743605 415844.0 247.025 4.41618 2 0.00131226 297.148 1 temp/skin_01_0_UB.mzML1578 1 CCMSLIB00000567955 2589 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743604 116369.0 414.333 2.27867 8 0.000640869 281.248 1 temp/bld_plt1_07_600_1.mzML2589 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 3069 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743599 35270.0 457.049 6.10102 2 0.00128174 210.087 1 temp/diphen_calcurve_500ngmL_2_2.mzML3069 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743596 90344.7 16.2017 2.17323 2 0.000793457 365.106 1 temp/skin_08_600_UB.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013651150 158 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743594 90146.6 23.4358 2.90793 3 0.00062561 215.139 1 temp/skin_02_120_UB.mzML158 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00000221217 328 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743584 29259.1 49.7889 3.45972 3 0.00100708 291.086 1 temp/skin_02_1440_OF.mzML328 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00000567955 2589 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743583 203862.0 412.303 1.84464 8 0.000518799 281.248 1 temp/bld_plt1_05_1440_1.mzML2589 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000424785 418 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743555 40022.0 64.5014 6.32022 2 0.00114441 181.072 1 temp/bld_plt1_04_600_1.mzML418 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00003135932 916 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743547 84957.4 143.672 2.8334 5 0.000518799 183.102 1 temp/skin_02_600_FH.mzML916 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1581 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743523 371089.0 247.297 4.82699 2 0.00143433 297.149 1 temp/skin_01_360_FH.mzML1581 1 CCMSLIB00013655151 319 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743518 44691.0 49.4343 2.66113 5 0.00062561 235.093 1 temp/bld_plt1_09_600_1.mzML319 1 CCMSLIB00003135932 689 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743512 216777.0 108.266 3.75009 5 0.000686646 183.102 1 temp/skin_07_480_UB.mzML689 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655185 995 ccms_peak/raw_data/skin_blank_04.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74351 34873.5 146.78 0.334097 6 9.15527e-05 274.03 1 temp/skin_blank_04.mzML995 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00010114338 2669 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743505 22050.2 413.301 1.03546 6 0.000274658 265.253 1 temp/skin_04_720_OF.mzML2669 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010118559 1273 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743491 131324.0 195.009 1.96195 6 0.000335693 171.102 1 temp/skin_09_360_OF.mzML1273 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00013642900 1629 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743486 409302.0 248.251 5.03239 3 0.00149536 297.149 1 temp/skin_04_90_UB.mzML1629 1 CCMSLIB00013655185 961 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743477 38079.4 147.175 2.45005 6 0.000671387 274.031 1 temp/bld_plt2_04_720_1.mzML961 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00000567955 1878 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743462 44242.8 292.174 1.95315 6 0.000549316 281.248 1 temp/skin_08_0_FH.mzML1878 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 2192 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74344 119219.0 344.056 1.09291 7 0.000305176 279.232 1 temp/skin_01_0_UB.mzML2192 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2045 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743413 57629.2 318.292 1.2022 5 0.000335693 279.232 1 temp/skin_07_600_FH.mzML2045 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1168 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743403 414926.0 180.396 12.139 4 0.00363159 299.164 1 temp/skin_03_30_UB.mzML1168 1 CCMSLIB00003135259 2885 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743383 31400.9 449.873 7.48101 2 0.00157166 210.088 1 temp/skin_02_240_OF.mzML2885 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435515 1494 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743381 81298.5 233.084 0.496457 11 0.000213623 430.295 1 temp/bld_plt2_10_240_1.mzML1494 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00013651150 157 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743376 167088.0 23.0793 2.05683 3 0.000442505 215.139 1 temp/skin_02_1440_OF.mzML157 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013651299 1807 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743374 173654.0 284.759 0.530429 3 0.000244141 460.27 1 temp/bld_plt1_09_1440_1.mzML1807 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013642900 1591 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743367 481267.0 249.071 4.10808 2 0.0012207 297.148 1 temp/skin_02_480_FH.mzML1591 1 CCMSLIB00005738623 1801 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743338 48657.9 277.171 0.218582 6 6.10352e-05 279.232 1 temp/skin_03_720_FH.mzML1801 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435563 1392 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743333 61175.5 216.058 2.09686 9 0.00100708 480.278 1 temp/bld_plt1_09_360_1.mzML1392 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 480.279 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 480.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435563 CCMSLIB00013643520 1162 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743324 238294.0 180.905 12.751 4 0.0038147 299.164 1 temp/skin_08_480_FH.mzML1162 1 CCMSLIB00013643526 157 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743312 149827.0 23.1441 0.709251 4 0.000152588 215.139 1 temp/skin_03_60_UB.mzML157 1 CCMSLIB00010114338 2167 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74329 24849.7 343.444 0.460203 7 0.00012207 265.253 1 temp/bld_plt1_05_240_1.mzML2167 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00000221371 101 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743284 1031150.0 15.1779 3.04946 4 0.000457764 150.113 1 temp/skin_07_720_OF.mzML101 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00013647437 2158 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743275 172582.0 335.623 2.99773 9 0.00088501 295.227 1 temp/skin_07_600_FH.mzML2158 1 CCMSLIB00013642738 2221 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743256 87753.0 344.522 4.4078 4 0.00146484 332.332 1 temp/skin_09_480_OF.mzML2221 1 CCMSLIB00006366412 472 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743232 29561.9 74.5526 13.0 3 0.00378418 291.086 1 temp/skin_01_1440_OF.mzML472 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00006367396 465 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74323 24943.3 73.1134 13.8387 3 0.00402832 291.086 1 temp/skin_02_60_OF.mzML465 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00005736064 2577 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743228 21605.8 399.691 2.60419 6 0.000732422 281.248 1 temp/skin_02_240_OF.mzML2577 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00000567955 2323 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743225 50962.1 356.026 1.62762 5 0.000457764 281.247 1 temp/skin_11_600_FH.mzML2323 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 1123 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743225 219760.0 176.316 3.25008 5 0.000595093 183.102 1 temp/skin_08_120_UB.mzML1123 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 681 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743161 257964.0 107.874 3.41675 5 0.00062561 183.102 1 temp/skin_10_60_FH.mzML681 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 592 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743154 165097.0 93.6006 79.5274 5 0.013443 169.049 1 temp/skin_09_1440_FH.mzML592 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005746713 1084 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743137 88597.5 171.584 1.1764 4 0.000427246 363.18 1 temp/skin_08_0_OF.mzML1084 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00006679126 1199 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743128 112786.0 183.595 0.27728 3 4.57764e-05 165.091 1 temp/skin_09_480_FH.mzML1199 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00006680056 1486 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743122 71661.4 233.187 1.50521 8 0.000701904 466.317 1 temp/bld_plt2_08_480_1.mzML1486 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037270 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680056 CCMSLIB00013651150 160 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74312 114245.0 23.5798 1.4185 3 0.000305176 215.139 1 temp/skin_09_120_FH.mzML160 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013642900 1609 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743117 316088.0 248.468 4.82699 2 0.00143433 297.149 1 temp/skin_04_30_FH.mzML1609 1 CCMSLIB00010118559 1251 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743108 127217.0 194.48 2.49703 5 0.000427246 171.102 1 temp/skin_08_360_UB.mzML1251 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00013643520 1304 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743095 128262.0 200.583 12.037 3 0.00360107 299.164 1 temp/skin_05_360_FH.mzML1304 1 CCMSLIB00010129864 2009 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743071 32602.8 315.039 1.48028 3 0.000610352 412.322 1 temp/skin_01_360_FH.mzML2009 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00005738623 2236 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743069 116037.0 343.575 0.765038 6 0.000213623 279.232 1 temp/skin_01_480_OF.mzML2236 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 1784 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743062 37573.8 278.465 0.437164 5 0.00012207 279.232 1 temp/skin_08_30_FH.mzML1784 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654623 1038 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743035 31684.6 159.159 3.87815 5 0.00115967 299.027 1 temp/bld_plt2_02_360_1.mzML1038 1 CCMSLIB00013642900 1624 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743026 535184.0 247.428 5.5459 4 0.00164795 297.149 1 temp/skin_03_0_UB.mzML1624 1 CCMSLIB00013646089 1835 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743024 41079.4 281.766 0.723589 7 0.000213623 295.227 1 temp/skin_09_0_OF.mzML1835 1 CCMSLIB00003134780 2416 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.743005 94574.5 384.167 3.15143 10 0.0010376 329.248 1 temp/bld_plt2_08_0_1.mzML2416 1 Spectral Match to cis-4,7,10,13,16,19-Docosahexaenoic acid from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 329.247 0.0 1.0 6217545 3.0 Positive GNPS-NIST14-MATCHES 329.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134780 CCMSLIB00013643816 1637 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.743002 70447.6 254.475 3.14779 6 0.00088501 281.154 1 temp/skin_01_720_UB.mzML1637 1 CCMSLIB00003136870 2461 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742997 147050.0 376.988 0.215472 9 6.10352e-05 283.263 1 temp/skin_05_90_UB.mzML2461 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006367396 502 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742973 29146.8 78.1218 12.7904 3 0.00372314 291.086 1 temp/skin_10_600_FH.mzML502 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003137539 1186 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74296 450821.0 183.963 11.8458 3 0.00366211 309.144 1 temp/skin_09_30_OF.mzML1186 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00013655151 313 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742912 30324.4 47.8607 3.37509 5 0.000793457 235.093 1 temp/bld_plt2_11_240_1.mzML313 1 CCMSLIB00004680092 1226 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742905 68549.5 192.846 3.17744 2 0.00137329 432.202 1 temp/bld_plt1_09_60_1.mzML1226 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013651299 1880 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742901 202120.0 284.349 0.132607 4 6.10352e-05 460.27 1 temp/skin_11_480_UB.mzML1880 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005435596 1515 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742883 45128.5 233.777 0.350585 2 0.000183105 522.286 1 temp/derm_000092447.mzML1515 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+Na 522.286 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 522.286 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:CCMSLIB00005435596 CCMSLIB00013643526 156 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742869 86363.1 23.1733 0.992952 4 0.000213623 215.139 1 temp/skin_01_720_UB.mzML156 1 CCMSLIB00013645994 1520 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742868 78124.7 229.092 0.330257 6 9.15527e-05 277.216 1 temp/skin_11_480_UB.mzML1520 1 CCMSLIB00006675278 147 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742867 64627.1 22.0679 1.17787 2 0.000305176 259.092 1 temp/skin_11_0_UB.mzML147 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006679960 2523 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742849 98097.0 393.223 0.646415 9 0.000183105 283.263 1 temp/skin_07_720_FH.mzML2523 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003135932 465 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742847 251204.0 73.3944 2.75007 5 0.00050354 183.102 1 temp/skin_01_1440_OF.mzML465 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 1783 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74284 20877.0 276.781 0.327873 4 9.15527e-05 279.232 1 temp/skin_05_480_OF.mzML1783 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1310 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742836 229905.0 200.15 12.445 3 0.00372314 299.164 1 temp/skin_03_120_OF.mzML1310 1 CCMSLIB00003137765 918 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742833 152790.0 142.655 19.0287 5 0.00515747 271.032 1 temp/skin_02_600_UB.mzML918 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from P Dorrestein Data deposited by dfloros M+H 271.037 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.037 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137765 CCMSLIB00005884958 296 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742832 77336.9 44.8065 73.3411 4 0.0134277 183.099 1 temp/skin_09_120_UB.mzML296 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003135932 1767 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742828 43744.8 271.988 4.58345 5 0.000839233 183.102 1 temp/skin_07_720_UB.mzML1767 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006553938 2289 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742815 18258.4 365.062 8.24653 4 0.00231934 281.248 1 temp/derm_000092419.mzML2289 1 linoleic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 281.25 280.24 1.0 O=C(O)CCCCCCCC=CCC=CCCCCC InChI=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) 1.0 Positive BMDMS-NP 281.25 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-UHFFFAOYSA-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:CCMSLIB00006553938 CCMSLIB00003135932 1636 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742811 53204.8 253.547 4.16677 5 0.000762939 183.102 1 temp/skin_02_120_OF.mzML1636 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679780 229 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742799 45347.3 34.5679 1.93819 4 0.000350952 181.072 1 temp/skin_05_720_FH.mzML229 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00010114338 2212 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74278 50544.8 344.525 1.61071 7 0.000427246 265.253 1 temp/skin_04_1440_OF.mzML2212 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00000567955 1920 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74277 29392.9 301.531 2.17016 6 0.000610352 281.248 1 temp/derm_000092420.mzML1920 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000221217 529 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742758 32166.9 82.7831 1.36292 3 0.000396729 291.087 1 temp/skin_07_30_FH.mzML529 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00004680092 1236 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742742 96411.0 192.098 3.03622 3 0.00131226 432.202 1 temp/bld_plt1_01_360_1.mzML1236 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00005738623 2200 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742733 133377.0 342.92 0.327873 6 9.15527e-05 279.232 1 temp/skin_08_60_FH.mzML2200 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 1047 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74273 44289.2 154.817 1.35357 2 0.000396729 293.098 1 temp/bld_plt1_blk_01.mzML1047 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1171 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742688 136509.0 181.641 2.9307 5 0.000823975 281.154 1 temp/skin_07_360_FH.mzML1171 1 CCMSLIB00013652362 2035 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742674 17680.4 316.472 0.421144 6 7.62939e-05 181.159 1 temp/skin_01_720_UB.mzML2035 1 related spectra of 'memantine (Delta Mass:0.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 181.159 0.0 1.0 3.0 Positive PRIVATE-USER 181.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652362 CCMSLIB00005463880 1844 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742671 41400.0 292.0 0.5125 10 0.000183105 357.279 1 temp/bld_plt1_08_240_1.mzML1844 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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) 1.0 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00003135932 466 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742664 241528.0 71.7322 3.58342 5 0.000656128 183.102 1 temp/skin_02_1440_OF.mzML466 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1145 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742663 277006.0 181.702 12.955 4 0.00387573 299.164 1 temp/skin_01_240_FH.mzML1145 1 CCMSLIB00003136870 2482 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742656 97930.2 390.797 1.07736 8 0.000305176 283.263 1 temp/skin_07_90_OF.mzML2482 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013647456 1491 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742648 219957.0 229.569 2.37751 10 0.000701904 295.227 1 temp/skin_05_0_UB.mzML1491 1 CCMSLIB00013646089 1932 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742643 62886.6 300.991 0.31011 7 9.15527e-05 295.227 1 temp/skin_08_1440_UB.mzML1932 1 CCMSLIB00003135932 956 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742616 83002.4 150.218 2.5834 5 0.000473022 183.101 1 temp/skin_08_30_FH.mzML956 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1605 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742613 350967.0 248.096 4.72429 2 0.00140381 297.149 1 temp/skin_08_0_UB.mzML1605 1 CCMSLIB00005436240 111 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742608 102809.0 16.5303 2.00606 2 0.000732422 365.106 1 temp/skin_04_30_FH.mzML111 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013643520 1181 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742595 291696.0 181.693 13.5671 4 0.00405884 299.164 1 temp/skin_04_60_FH.mzML1181 1 CCMSLIB00010149160 2131 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742552 41692.7 328.958 0.304938 6 0.000183105 600.468 1 temp/skin_09_1440_OF.mzML2131 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003137276 156 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742549 47473.6 22.7241 17.9628 6 0.00273132 152.057 1 temp/skin_03_600_UB.mzML156 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 152.054 0.0 1.0 73405 3.0 Positive GNPS-NIST14-MATCHES 152.054 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137276 CCMSLIB00010133244 114 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742538 380343.0 16.669 0.71388 6 0.000167847 235.119 1 temp/skin_07_30_FH.mzML114 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135932 1326 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742522 52560.4 208.517 3.91676 6 0.000717163 183.102 1 temp/skin_07_60_OF.mzML1326 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1856 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7425 39357.9 287.47 4.50011 5 0.000823975 183.102 1 temp/skin_10_600_FH.mzML1856 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010147050 2277 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742486 65987.5 344.46 0.429324 2 0.00012207 284.331 1 temp/skin_11_0_FH.mzML2277 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00006680054 1457 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74248 109970.0 224.377 1.24344 13 0.000579834 466.317 1 temp/derm_000092372.mzML1457 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038723 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680054 CCMSLIB00003137324 280 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742478 19589.0 42.6771 2.07074 4 0.000335693 162.113 1 temp/bld_plt2_10_720_1.mzML280 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00010125664 2163 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742453 29583.1 343.103 0.115051 7 3.05176e-05 265.253 1 temp/bld_plt1_trep_09_120_T3.mzML2163 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00005884958 1645 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742451 89630.9 256.002 85.0924 4 0.0155792 183.102 1 temp/skin_04_30_OF.mzML1645 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00005883946 420 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742438 17253.8 66.7303 64.2798 3 0.0131836 205.084 1 temp/skin_07_1440_FH.mzML420 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013646089 2010 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742418 43232.0 316.221 0.930329 7 0.000274658 295.227 1 temp/bld_plt2_11_360_1.mzML2010 1 CCMSLIB00000221217 876 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74239 40038.4 138.586 2.621 3 0.000762939 291.086 1 temp/skin_07_60_FH.mzML876 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006679960 2161 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742379 66963.3 343.288 1.18509 9 0.000335693 283.263 1 temp/bld_plt1_11_30_1.mzML2161 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013651150 179 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742375 242975.0 26.421 1.91498 3 0.000411987 215.139 1 temp/skin_03_480_OF.mzML179 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005883946 433 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742372 34789.1 67.0558 63.6846 3 0.0130615 205.084 1 temp/skin_03_720_FH.mzML433 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013643517 1829 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742312 27716.1 276.374 6.27485 5 0.0017395 277.216 1 temp/skin_11_240_FH.mzML1829 1 CCMSLIB00003135259 2834 ccms_peak/raw_data/skin_blank_15.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742306 25680.7 424.407 7.26312 2 0.00152588 210.088 1 temp/skin_blank_15.mzML2834 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003139097 2516 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742305 46486.8 401.87 1.48981 4 0.000457764 307.263 1 temp/bld_plt2_05_120_1.mzML2516 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 1.0 1783842 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- 3.0 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 CCMSLIB00000572685 1595 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742303 280910.0 247.078 53.1928 2 0.0158081 297.169 1 temp/skin_04_0_FH.mzML1595 1 MoNA:659749 17a-Ethynylestradiol LC-ESI qTof Isolated MoNA MoNA M+H 297.185 296.178 1.0 CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 3.0 Positive MONA 297.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze BFPYWIDHMRZLRN-UHFFFAOYSA-N BFPYWIDHMRZLRN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000572685 CCMSLIB00005435780 309 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742302 47782.0 47.4296 2.32457 4 0.000732422 315.08 1 temp/bld_plt1_07_120_1.mzML309 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135932 1646 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74229 51251.6 255.422 4.2501 5 0.000778198 183.102 1 temp/skin_08_60_UB.mzML1646 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010135642 1545 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742288 98173.9 234.497 0.135537 9 6.10352e-05 450.321 1 temp/derm_000092454.mzML1545 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00005738623 2199 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742269 103932.0 344.317 0.109291 7 3.05176e-05 279.232 1 temp/skin_01_30_OF.mzML2199 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643526 169 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74225 132519.0 25.2556 1.7022 4 0.000366211 215.139 1 temp/skin_11_90_UB.mzML169 1 CCMSLIB00003135932 1982 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742247 33567.3 306.786 3.91676 5 0.000717163 183.102 1 temp/skin_01_1440_OF.mzML1982 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010150326 2389 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742233 63975.1 372.563 0.187049 5 6.10352e-05 326.305 1 temp/skin_10_720_FH.mzML2389 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150326 CCMSLIB00010102043 384 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742201 24514.9 59.2396 1.20953 3 0.000274658 227.079 1 temp/bld_plt2_11_60_1.mzML384 1 tryptophan CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 227.079 204.09 1.0 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 Positive BERKELEY-LAB 227.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00010102043 CCMSLIB00003134570 585 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742192 69846.8 90.686 23.6606 4 0.00390625 165.091 1 temp/skin_09_60_FH.mzML585 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005884958 347 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742188 87484.9 54.1408 72.091 4 0.0131989 183.099 1 temp/skin_02_120_UB.mzML347 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003135259 2806 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742178 38122.8 438.079 6.5368 2 0.00137329 210.087 1 temp/skin_02_60_OF.mzML2806 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651150 165 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742174 144255.0 24.4979 2.05683 3 0.000442505 215.139 1 temp/skin_11_600_UB.mzML165 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013643520 1187 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742166 252204.0 181.786 12.955 4 0.00387573 299.164 1 temp/skin_09_480_FH.mzML1187 1 CCMSLIB00013654763 1374 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742156 50017.8 213.733 1.23342 2 0.000335693 272.165 1 temp/bld_plt1_07_30_1.mzML1374 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00006680054 1446 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742155 140826.0 225.277 1.17799 15 0.000549316 466.317 1 temp/derm_000092385.mzML1446 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038723 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680054 CCMSLIB00005738623 2567 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742154 35952.9 409.106 0.109291 5 3.05176e-05 279.232 1 temp/bld_plt1_trep_09_120_T3.mzML2567 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654436 2265 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742139 102921.0 347.527 42.6104 3 0.0141602 332.331 1 temp/skin_11_600_UB.mzML2265 1 CCMSLIB00013643520 1299 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742133 153697.0 199.891 10.7109 3 0.00320435 299.165 1 temp/skin_10_720_UB.mzML1299 1 CCMSLIB00006366412 340 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742113 26317.8 52.251 12.1613 3 0.00354004 291.086 1 temp/skin_02_90_OF.mzML340 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013651150 153 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742101 580969.0 22.7297 2.19868 3 0.000473022 215.139 1 temp/skin_08_600_FH.mzML153 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006679960 2241 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7421 58787.4 348.523 0.430943 8 0.00012207 283.263 1 temp/skin_02_1440_FH.mzML2241 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00000221217 510 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742086 32583.4 78.8139 2.621 3 0.000762939 291.086 1 temp/skin_07_720_FH.mzML510 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005738623 2274 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742077 174608.0 344.909 1.42078 8 0.000396729 279.232 1 temp/skin_03_1440_UB.mzML2274 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134732 2333 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742075 47397.6 364.512 2.64231 3 0.000793457 300.29 1 temp/derm_000092418.mzML2333 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 1.0 544310 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) 3.0 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 CCMSLIB00006675278 151 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742062 82948.9 22.0864 1.53123 2 0.000396729 259.092 1 temp/skin_11_240_UB.mzML151 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013648809 1455 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742061 106926.0 229.048 0.826959 8 0.000244141 295.227 1 temp/skin_01_1440_FH.mzML1455 1 CCMSLIB00005738623 2249 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742061 195080.0 344.233 1.31149 8 0.000366211 279.232 1 temp/skin_03_120_OF.mzML2249 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010108593 401 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742054 57189.3 61.8318 1.28622 3 0.000213623 166.086 1 temp/bld_plt2_04_1440_1.mzML401 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013652362 2061 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742053 25266.5 316.583 1.85304 6 0.000335693 181.159 1 temp/skin_04_480_UB.mzML2061 1 related spectra of 'memantine (Delta Mass:0.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 181.159 0.0 1.0 3.0 Positive PRIVATE-USER 181.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652362 CCMSLIB00003135259 3184 ccms_peak/raw_data/diphen_calcurve_blk_8.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742043 29775.7 472.03 6.60944 2 0.00138855 210.087 1 temp/diphen_calcurve_blk_8.mzML3184 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2232 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742041 285161.0 341.645 0.109291 7 3.05176e-05 279.232 1 temp/skin_11_600_FH.mzML2232 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136870 2199 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742036 39717.8 345.139 0.323208 8 9.15527e-05 283.263 1 temp/skin_01_360_FH.mzML2199 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643520 1290 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.742028 146821.0 200.061 11.935 4 0.00357056 299.164 1 temp/skin_08_90_OF.mzML1290 1 CCMSLIB00005464123 620 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742019 332768.0 95.8317 79.7982 5 0.0134888 169.049 1 temp/skin_04_240_UB.mzML620 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135932 1974 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742013 32024.9 305.55 4.2501 5 0.000778198 183.102 1 temp/skin_10_600_FH.mzML1974 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010111615 195 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742005 56942.8 28.8502 1.18435 5 0.000244141 206.139 1 temp/skin_03_360_FH.mzML195 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00010144920 1852 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.742002 43042.2 287.1 0.383507 5 0.00012207 318.3 1 temp/skin_02_1440_OF.mzML1852 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00013653279 912 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741974 30107.0 141.877 5.42006 5 210.135 211.144 1 temp/bld_plt1_04_240_1.mzML912 1 related spectra of 'nortriptyline (Delta Mass:14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+2H 211.143 0.0 2.0 3.0 Positive PRIVATE-USER 211.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653279 CCMSLIB00013642900 1604 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741959 418342.0 247.57 5.95671 2 0.00177002 297.149 1 temp/skin_05_60_FH.mzML1604 1 CCMSLIB00005883750 150 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741952 29385.7 21.9361 2.59556 4 0.00062561 241.032 1 temp/bld_plt2_02_1440_1.mzML150 1 CYSTINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 241.031 0.0 1.0 56-89-3 N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 1.0 Positive GNPS-LIBRARY 241.031 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12N2O4S2 LEVWYRKDKASIDU-IMJSIDKUSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883750 CCMSLIB00013643816 1186 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741941 135629.0 181.794 2.60507 5 0.000732422 281.154 1 temp/skin_04_360_OF.mzML1186 1 CCMSLIB00010114338 2691 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741941 26945.5 410.554 0.690305 6 0.000183105 265.253 1 temp/skin_11_1440_UB.mzML2691 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135932 866 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741928 78741.4 136.088 3.25008 5 0.000595093 183.102 1 temp/skin_02_1440_FH.mzML866 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651747 2061 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741927 50718.2 316.841 0.222042 3 9.15527e-05 412.321 1 temp/skin_08_600_UB.mzML2061 1 CCMSLIB00013651299 1799 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741921 206711.0 284.956 0.464126 3 0.000213623 460.27 1 temp/bld_plt1_11_30_1.mzML1799 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013645344 1540 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741915 89808.7 236.985 84.6741 5 0.0153351 181.122 1 temp/skin_10_720_UB.mzML1540 1 CCMSLIB00003135259 2898 ccms_peak/raw_data/diphen_calcurve_100ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741905 35339.9 430.997 5.88312 2 0.00123596 210.087 1 temp/diphen_calcurve_100ngmL_2.mzML2898 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435812 728 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741897 44120.9 111.802 4.14541 2 0.000808716 195.088 1 temp/skin_09_30_FH.mzML728 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00013642322 1861 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741891 39511.0 286.791 27.0804 7 0.00750732 277.216 1 temp/skin_07_360_OF.mzML1861 1 CCMSLIB00003135259 2587 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741873 29233.0 413.485 5.66523 2 0.00119019 210.087 1 temp/bld_plt1_08_240_1.mzML2587 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005731255 2314 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741869 57508.6 371.975 3.36375 6 0.000946045 281.248 1 temp/bld_plt2_07_240_1.mzML2314 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013645344 1555 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741861 114434.0 237.163 83.8316 5 0.0151825 181.122 1 temp/skin_11_1440_OF.mzML1555 1 CCMSLIB00003136870 2472 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741834 127033.0 375.12 1.72377 8 0.000488281 283.263 1 temp/skin_11_30_FH.mzML2472 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005884957 175 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741805 80843.4 26.5755 85.7591 5 0.0157013 183.102 1 temp/skin_02_0_UB.mzML175 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005738623 2208 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741802 179259.0 343.843 0.327873 7 9.15527e-05 279.232 1 temp/skin_07_1440_OF.mzML2208 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2691 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741792 38835.1 429.623 7.11785 2 0.00149536 210.087 1 temp/bld_plt1_01_600_1.mzML2691 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136765 2247 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741763 109839.0 343.523 0.754151 10 0.000213623 283.263 1 temp/skin_11_240_UB.mzML2247 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00006121083 106 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741762 107309.0 15.8563 2.91787 3 0.000473022 162.112 1 temp/derm_000092412.mzML106 1 (-)-L-Carnitine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 162.112 0.0 1.0 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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 162.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121083 CCMSLIB00005738623 2233 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741757 100961.0 343.665 0.327873 6 9.15527e-05 279.232 1 temp/skin_09_120_UB.mzML2233 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136870 2496 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741706 101649.0 390.309 0.107736 8 3.05176e-05 283.263 1 temp/skin_04_0_OF.mzML2496 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010149160 2172 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741698 90503.5 331.718 0.406584 6 0.000244141 600.468 1 temp/skin_11_1440_FH.mzML2172 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00004694538 442 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741682 31143.5 68.3841 64.8006 3 0.0132904 205.084 1 temp/skin_11_60_UB.mzML442 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00010129864 2132 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741679 70832.5 328.361 0.370071 4 0.000152588 412.321 1 temp/skin_02_360_FH.mzML2132 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00003134570 556 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741667 334713.0 86.1949 24.2152 4 0.0039978 165.091 1 temp/skin_10_480_OF.mzML556 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00004694538 431 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741637 24916.7 67.2891 63.9822 3 0.0131226 205.084 1 temp/skin_07_60_OF.mzML431 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00000567955 2315 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741637 64890.0 354.754 1.62762 5 0.000457764 281.247 1 temp/skin_03_120_FH.mzML2315 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567955 1901 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741635 60145.0 292.733 1.84464 7 0.000518799 281.248 1 temp/skin_04_360_FH.mzML1901 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006675278 146 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741622 109206.0 21.5661 2.35573 2 0.000610352 259.093 1 temp/skin_01_30_UB.mzML146 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005884957 359 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741611 95101.8 54.6606 72.7577 5 0.0133209 183.099 1 temp/skin_03_240_OF.mzML359 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013645344 1532 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741607 57404.7 236.995 83.5788 5 0.0151367 181.122 1 temp/skin_09_240_OF.mzML1532 1 CCMSLIB00013643520 1169 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741604 337941.0 181.642 12.547 4 0.00375366 299.164 1 temp/skin_10_720_OF.mzML1169 1 CCMSLIB00010118559 1241 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741585 121984.0 194.603 3.12128 5 0.000534058 171.101 1 temp/skin_10_360_UB.mzML1241 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00003135932 1749 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741579 35919.1 271.951 3.08341 5 0.000564575 183.102 1 temp/skin_09_1440_FH.mzML1749 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1937 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741564 30265.0 302.956 4.16677 5 0.000762939 183.102 1 temp/skin_05_720_FH.mzML1937 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005883695 1709 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741558 45642.0 262.183 86.4474 3 0.0153046 177.054 1 temp/derm_000092426.mzML1709 1 ASCORBATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 177.039 0.0 1.0 50-81-7 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 1.0 Positive GNPS-LIBRARY 177.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883695 CCMSLIB00013651747 2031 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741556 30808.8 314.597 2.81253 3 0.00115967 412.322 1 temp/skin_09_480_OF.mzML2031 1 CCMSLIB00005884957 366 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741543 106235.0 55.8035 72.6744 5 0.0133057 183.099 1 temp/skin_11_30_UB.mzML366 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006366743 864 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741531 45631.1 136.746 12.8952 3 0.00375366 291.086 1 temp/skin_10_360_UB.mzML864 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013645104 1823 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741466 54380.0 282.305 3.72133 7 0.00109863 295.227 1 temp/skin_10_60_OF.mzML1823 1 CCMSLIB00003138966 1587 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741446 133602.0 243.764 3.0321 5 0.000518799 171.101 1 temp/skin_07_240_UB.mzML1587 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00005464123 625 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741439 263400.0 94.8744 80.2496 5 0.0135651 169.05 1 temp/skin_09_600_FH.mzML625 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010133244 110 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741438 637348.0 16.276 0.778778 6 0.000183105 235.119 1 temp/skin_09_720_UB.mzML110 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005464123 605 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741437 135863.0 96.0581 79.7079 5 0.0134735 169.049 1 temp/skin_01_360_OF.mzML605 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013654849 2505 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74143 50768.1 390.144 3.05788 2 0.00115967 379.238 1 temp/skin_01_120_FH.mzML2505 1 CCMSLIB00005464123 618 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741425 227524.0 97.2057 80.6106 5 0.0136261 169.05 1 temp/skin_10_30_FH.mzML618 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135932 2112 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741424 42298.1 321.003 4.41677 6 182.095 183.102 2 temp/skin_11_1440_OF.mzML2112 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1349 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741406 71740.1 209.259 3.83343 6 0.000701904 183.102 1 temp/skin_07_600_OF.mzML1349 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1886 ccms_peak/raw_data/bld_plt1_blk_03.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741396 125124.0 284.525 0.0 3 0.0 460.27 1 temp/bld_plt1_blk_03.mzML1886 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000222904 120 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741389 146398.0 17.6643 0.134371 2 3.05176e-05 227.114 1 temp/skin_09_1440_OF.mzML120 1 Massbank:PR100073 L-Carnosine|beta-Ala-His|beta-Alanyl-L-histidine|L-Ignotine ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 227.114 0.0 1.0 305-84-0 NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1 1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 3.0 Positive MASSBANK 227.114 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222904 CCMSLIB00010135391 183 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741386 77163.1 27.4878 0.074022 6 1.52588e-05 206.139 1 temp/skin_04_480_OF.mzML183 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135391 CCMSLIB00003135932 881 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741375 141728.0 134.943 2.91674 5 0.000534058 183.102 1 temp/skin_03_60_FH.mzML881 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013649586 2535 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741373 139136.0 396.192 0.932785 8 0.000610352 654.332 1 temp/derm_000092418.mzML2535 1 CCMSLIB00013651150 160 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741367 145200.0 23.6617 2.48238 3 0.000534058 215.139 1 temp/skin_09_90_FH.mzML160 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006118423 726 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741367 334479.0 113.95 79.9787 3 0.0135193 169.05 1 temp/skin_10_240_FH.mzML726 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00004719177 144 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741366 178562.0 21.1425 44.4856 2 0.0112152 252.098 1 temp/skin_04_0_UB.mzML144 1 cordycepin ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001487 [M+H]+ 252.109 0.0 1.0 InChI=1S/C10H13N5O3/c11879(133128)15(4147)106(17)15(216)1810/h36,10,1617H,12H2,(H2,11,12,13)/t5,6+,10+/m0/s1 3.0 positive MONA 252.109 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719177 CCMSLIB00003135932 909 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741348 98519.2 143.11 3.91676 5 0.000717163 183.102 1 temp/skin_01_1440_UB.mzML909 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135294 1243 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74134 109434.0 194.62 3.74556 6 0.000640869 171.102 1 temp/skin_01_0_OF.mzML1243 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00013643520 1184 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741332 535483.0 181.188 13.057 4 0.00390625 299.164 1 temp/skin_11_60_UB.mzML1184 1 CCMSLIB00010149160 2144 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741309 49520.9 327.987 0.101646 5 6.10352e-05 600.468 1 temp/skin_03_360_FH.mzML2144 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006679960 2242 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741308 90434.1 345.007 0.754151 8 0.000213623 283.263 1 temp/skin_03_720_FH.mzML2242 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003136956 2712 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741297 32701.9 432.896 3.33714 2 0.00195312 585.271 1 temp/bld_plt1_05_600_1.mzML2712 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005731255 2298 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741292 43721.1 354.735 1.51911 5 0.000427246 281.247 1 temp/skin_09_600_OF.mzML2298 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005883630 169 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741278 52019.4 24.9058 1.98593 4 0.000335693 169.036 1 temp/bld_plt1_11_120_1.mzML169 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00003139605 187 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741277 24242.4 28.8641 0.168538 5 3.05176e-05 181.072 1 temp/bld_plt1_09_120_1.mzML187 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00003136025 2064 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741271 29986.7 317.104 2.30661 3 0.000701904 304.3 1 temp/skin_05_720_UB.mzML2064 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00006581639 2218 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741261 61811.5 345.038 0.323208 10 9.15527e-05 283.263 1 temp/skin_01_720_UB.mzML2218 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00005738623 2234 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741237 178572.0 343.391 0.327873 8 9.15527e-05 279.232 1 temp/skin_04_120_OF.mzML2234 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013648629 1677 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741235 70728.2 256.129 1.35305 6 0.000396729 293.211 1 temp/skin_11_600_UB.mzML1677 1 CCMSLIB00005738623 1770 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741207 26902.2 277.259 0.218582 6 6.10352e-05 279.232 1 temp/skin_07_60_OF.mzML1770 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005884958 349 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741194 90177.9 54.0366 72.8411 4 0.0133362 183.099 1 temp/skin_01_480_FH.mzML349 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00005726550 1076 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741181 17108.3 167.382 1.64571 2 0.000396729 241.068 1 temp/bld_plt1_04_600_1.mzML1076 1 Massbank: Triacetin|2,3-diacetyloxypropyl acetate ESI Hybrid FT Isolated Massbank Massbank M+Na 241.068 0.0 1.0 103-27-5 CC(=O)OCC(COC(C)=O)OC(C)=O 1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 3.0 Positive MASSBANK 241.068 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H14O6 URAYPUMNDPQOKB-UHFFFAOYSA-N URAYPUMNDPQOKB Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Glycerolipids Triacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726550 CCMSLIB00005774649 2214 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741174 61348.6 340.213 0.335131 3 9.15527e-05 273.185 1 temp/skin_07_0_UB.mzML2214 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00010107222 1595 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741165 160830.0 243.385 1.96195 5 0.000335693 171.102 1 temp/skin_03_120_UB.mzML1595 1 azelaic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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 CCMSLIB00006681690 228 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741164 48632.1 34.0404 86.8203 3 0.0152893 176.118 1 temp/skin_10_0_OF.mzML228 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00003135932 883 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741163 107180.0 135.767 2.75007 5 0.00050354 183.102 1 temp/skin_05_120_UB.mzML883 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005746713 1088 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741161 77767.8 171.459 0.756259 4 0.000274658 363.18 1 temp/skin_07_1440_UB.mzML1088 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00013651150 166 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741159 110173.0 24.4064 2.62423 3 0.000564575 215.139 1 temp/skin_11_120_OF.mzML166 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006679595 411 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741158 37866.2 63.2259 1.26404 2 0.000228882 181.072 1 temp/bld_plt2_11_360_1.mzML411 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00013651299 1814 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741152 252336.0 284.043 0.0663037 4 3.05176e-05 460.27 1 temp/bld_plt2_09_0_1.mzML1814 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006675278 145 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741145 93580.1 21.6606 2.35573 2 0.000610352 259.093 1 temp/skin_05_240_FH.mzML145 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00013654623 1072 ccms_peak/raw_data/skin_blank_02.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741127 32279.3 158.25 2.3473 5 0.000701904 299.027 1 temp/skin_blank_02.mzML1072 1 CCMSLIB00006116799 201 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.741125 25692.1 30.8223 0.589884 3 0.000106812 181.072 1 temp/bld_plt1_07_120_1.mzML201 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116799 CCMSLIB00013653235 2297 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741083 68246.5 358.765 0.976993 4 0.000305176 312.362 1 temp/skin_10_0_FH.mzML2297 1 CCMSLIB00013643520 1294 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741082 144954.0 199.777 12.343 4 0.00369263 299.164 1 temp/skin_05_600_FH.mzML1294 1 CCMSLIB00013645344 1552 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.741049 90225.8 236.708 84.3371 5 0.015274 181.122 1 temp/skin_05_120_OF.mzML1552 1 CCMSLIB00005464123 527 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74103 80740.4 81.0109 80.9717 5 0.0136871 169.05 1 temp/skin_11_600_FH.mzML527 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013642900 1574 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740996 270432.0 247.107 4.21078 3 0.00125122 297.148 1 temp/skin_07_0_FH.mzML1574 1 CCMSLIB00003135932 1965 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740985 50280.7 302.322 3.91676 6 0.000717163 183.102 1 temp/skin_05_720_UB.mzML1965 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003138966 1585 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740948 147199.0 243.642 2.85374 5 0.000488281 171.102 1 temp/skin_05_360_UB.mzML1585 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00005738623 2227 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740929 177608.0 342.973 0.327873 7 9.15527e-05 279.232 1 temp/skin_08_720_OF.mzML2227 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135735 1630 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74091 58440.8 253.984 0.429507 12 0.000152588 355.263 1 temp/derm_000092388.mzML1630 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-3H2O 355.263 408.288 1.0 81254 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 3.0 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:CCMSLIB00003135735 CCMSLIB00013645994 1850 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740887 30558.8 286.942 0.0 5 0.0 277.216 1 temp/skin_10_240_OF.mzML1850 1 CCMSLIB00010149160 2125 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740878 90437.1 326.307 0.101646 5 599.461 600.468 2 temp/skin_04_60_FH.mzML2125 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010145118 103 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740863 150140.0 15.3012 0.728845 3 0.000213623 293.098 1 temp/bld_plt2_04_120_1.mzML103 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010145118 1841 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74086 45411.1 292.468 0.520604 2 0.000152588 293.098 1 temp/bld_plt1_07_1440_1.mzML1841 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013655185 962 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740829 29189.9 145.419 2.11595 5 0.000579834 274.031 1 temp/derm_000092384.mzML962 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135259 2675 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740817 35463.6 429.071 7.6989 2 0.00161743 210.088 1 temp/bld_plt2_05_30_1.mzML2675 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651150 158 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740809 91524.6 23.3793 2.12775 3 0.000457764 215.139 1 temp/skin_04_1440_UB.mzML158 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005436240 119 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740804 46915.3 17.1479 2.00606 2 0.000732422 365.106 1 temp/skin_08_120_OF.mzML119 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003138447 2019 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740803 33929.6 314.029 7.42125 3 0.0022583 304.3 1 temp/skin_05_60_UB.mzML2019 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.302 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138447 CCMSLIB00003136870 2519 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740786 125576.0 392.194 1.07736 9 0.000305176 283.263 1 temp/skin_02_1440_FH.mzML2519 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005884957 195 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740784 100968.0 29.1703 85.9258 5 0.0157318 183.102 1 temp/skin_03_0_FH.mzML195 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003134732 2338 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740782 37894.6 364.279 2.74394 4 0.000823975 300.29 1 temp/skin_05_480_OF.mzML2338 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 1.0 544310 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) 3.0 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 CCMSLIB00005738623 1974 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740773 34244.9 312.669 0.655747 5 0.000183105 279.232 1 temp/bld_plt1_04_600_1.mzML1974 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655185 978 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740769 42702.8 145.81 1.55912 6 0.000427246 274.03 1 temp/derm_000092450.mzML978 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00000578056 1163 ccms_peak/raw_data/diphen_calcurve_blk_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740762 86474.7 173.166 79.4183 4 0.0129547 163.133 1 temp/diphen_calcurve_blk_3.mzML1163 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00003135932 1979 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74075 35151.4 308.292 4.33344 6 0.000793457 183.102 1 temp/skin_10_90_UB.mzML1979 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643526 157 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740735 154175.0 23.0739 1.34758 4 0.000289917 215.139 1 temp/skin_09_600_FH.mzML157 1 CCMSLIB00000567955 2103 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740707 33335.3 327.808 1.84464 8 0.000518799 281.248 1 temp/skin_01_720_OF.mzML2103 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135259 2865 ccms_peak/raw_data/diphen_calcurve_1ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740698 31827.7 434.031 6.17365 2 0.001297 210.087 1 temp/diphen_calcurve_1ngmL_2.mzML2865 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1972 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740675 37582.9 301.91 4.08343 5 0.000747681 183.102 1 temp/skin_05_360_OF.mzML1972 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136765 2599 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740654 31157.4 415.211 1.5083 7 0.000427246 283.263 1 temp/bld_plt1_08_600_1.mzML2599 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003134570 591 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740653 55154.0 92.2037 23.2909 4 0.00384521 165.091 1 temp/skin_09_120_FH.mzML591 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135259 2796 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740639 35973.2 431.614 7.19048 2 0.00151062 210.088 1 temp/skin_03_720_UB.mzML2796 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2224 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740637 118949.0 343.878 0.437164 7 0.00012207 279.232 1 temp/skin_08_720_FH.mzML2224 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006367396 327 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740634 23480.7 50.4725 12.8952 3 0.00375366 291.086 1 temp/skin_01_480_FH.mzML327 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00010137482 958 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740622 95754.8 150.589 0.17729 5 3.05176e-05 172.133 1 temp/skin_02_90_FH.mzML958 1 gabapentin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 172.133 171.126 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010137482 CCMSLIB00013643520 1177 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740614 273046.0 181.258 12.853 4 0.00384521 299.164 1 temp/skin_08_720_OF.mzML1177 1 CCMSLIB00000223091 529 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740606 38305.8 83.5332 2.93552 4 0.000854492 291.086 1 temp/skin_07_0_FH.mzML529 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00000424785 313 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740592 33787.2 48.173 6.74157 2 0.0012207 181.072 1 temp/bld_plt2_11_360_1.mzML313 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00013642900 1589 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740586 442594.0 247.157 5.3405 2 0.00158691 297.149 1 temp/skin_02_720_OF.mzML1589 1 CCMSLIB00005746713 1118 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740582 66942.6 171.348 0.168058 4 6.10352e-05 363.18 1 temp/skin_09_120_UB.mzML1118 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00003135259 2951 ccms_peak/raw_data/skin_blank_25.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740562 36684.1 443.858 6.39154 2 0.00134277 210.087 1 temp/skin_blank_25.mzML2951 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 1907 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740562 66768.6 292.458 2.17016 7 0.000610352 281.248 1 temp/skin_05_600_OF.mzML1907 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013642318 1503 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740559 45473.6 229.943 10.2379 6 0.00283813 277.216 1 temp/skin_03_240_UB.mzML1503 1 CCMSLIB00005738636 221 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740553 25260.2 33.7145 0.069321 3 1.52588e-05 220.118 1 temp/bld_plt2_01_240_1.mzML221 1 Massbank:RP012301 Pantothenic acid|D-pantothenic acid|3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid ESI qTof Isolated Massbank Massbank M+H 220.118 0.0 1.0 61-67-6 CC(C)(CO)C(O)C(=O)NCCC(O)=O 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) 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00005738636 CCMSLIB00006681690 201 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740544 90430.0 30.1105 85.6072 4 0.0150757 176.118 1 temp/skin_11_0_UB.mzML201 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00005738623 2197 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740525 143978.0 343.873 0.655747 6 0.000183105 279.232 1 temp/skin_01_720_FH.mzML2197 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435514 1591 ccms_peak/raw_data/derm_000092443.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740491 379793.0 243.974 0.408439 15 0.000183105 448.306 1 temp/derm_000092443.mzML1591 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00000567955 2571 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740491 104017.0 411.474 2.38718 7 0.000671387 281.248 1 temp/bld_plt2_08_09_1.mzML2571 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005464123 596 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740467 164267.0 91.4623 80.5204 5 0.0136108 169.05 1 temp/skin_09_120_UB.mzML596 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006366743 351 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740466 23480.0 55.0316 12.6855 2 0.00369263 291.086 1 temp/skin_04_0_OF.mzML351 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00003135932 1537 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74046 78358.3 235.563 3.41675 6 0.00062561 183.102 1 temp/skin_04_0_UB.mzML1537 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006367396 475 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740413 34060.7 73.96 11.6371 3 0.00338745 291.087 1 temp/skin_09_360_UB.mzML475 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013649036 2181 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740412 122255.0 334.562 1.24044 8 0.000366211 295.227 1 temp/skin_05_120_OF.mzML2181 1 CCMSLIB00013647776 1860 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740393 370040.0 294.611 3.79652 7 0.000976562 257.227 1 temp/bld_plt1_08_600_1.mzML1860 1 CCMSLIB00003135932 701 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740392 304709.0 107.943 3.25008 5 0.000595093 183.102 1 temp/skin_11_600_FH.mzML701 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010125664 2209 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740374 27148.7 344.527 0.805356 6 0.000213623 265.253 1 temp/skin_01_1440_UB.mzML2209 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013655185 982 ccms_peak/raw_data/skin_blank_24.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740346 37930.0 144.489 1.33639 6 0.000366211 274.03 1 temp/skin_blank_24.mzML982 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013642318 1847 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740345 33647.3 287.83 9.02695 7 0.00250244 277.216 1 temp/skin_10_60_UB.mzML1847 1 CCMSLIB00005738623 1795 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740343 31199.7 278.007 0.655747 4 0.000183105 279.232 1 temp/skin_07_240_OF.mzML1795 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006366412 536 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740328 34467.1 83.2027 12.4758 3 0.00363159 291.086 1 temp/skin_07_480_UB.mzML536 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00006679126 1181 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.74032 117545.0 183.076 0.27728 3 4.57764e-05 165.091 1 temp/skin_10_90_FH.mzML1181 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00013651150 161 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740308 152032.0 23.732 2.62423 3 0.000564575 215.139 1 temp/skin_09_480_FH.mzML161 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005738623 2670 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740293 32527.6 426.083 0.437164 4 0.00012207 279.232 1 temp/bld_plt1_05_60_1.mzML2670 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000221371 106 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740292 250115.0 15.6035 2.33792 4 0.000350952 150.113 1 temp/derm_000092442.mzML106 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00013651299 1835 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74029 336038.0 284.488 0.795644 4 0.000366211 460.269 1 temp/skin_08_1440_FH.mzML1835 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013645344 1550 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740278 95680.3 236.206 83.4946 5 0.0151215 181.122 1 temp/skin_11_90_OF.mzML1550 1 CCMSLIB00006367396 514 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740273 31907.1 81.5708 13.1049 3 0.0038147 291.086 1 temp/skin_01_0_UB.mzML514 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00005884957 356 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740241 102063.0 54.0776 73.0911 5 0.013382 183.099 1 temp/skin_04_720_FH.mzML356 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003138424 2033 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740241 46142.4 315.218 29.9869 3 0.00912476 304.3 1 temp/skin_08_90_OF.mzML2033 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013651272 1909 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.74024 80975.5 294.055 0.11907 3 3.05176e-05 256.3 1 temp/skin_10_120_FH.mzML1909 1 CCMSLIB00013642154 546 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740234 30085.4 84.1977 5.52452 2 0.00146484 265.155 1 temp/skin_07_360_OF.mzML546 1 related spectra of 'ubenimex (Delta Mass:-44.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 265.153 0.0 1.0 3.0 Positive PRIVATE-USER 265.153 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013642154 CCMSLIB00013654849 2489 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740221 47120.6 389.712 2.81647 2 0.00106812 379.238 1 temp/skin_01_0_OF.mzML2489 1 CCMSLIB00013651299 1861 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740208 81892.4 283.562 0.861948 3 0.000396729 460.269 1 temp/skin_05_0_FH.mzML1861 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135259 2830 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740194 29905.5 442.233 4.13998 2 0.000869751 210.087 1 temp/skin_04_30_UB.mzML2830 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884957 358 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740193 99718.9 54.8391 71.9243 5 0.0131683 183.099 1 temp/skin_02_360_FH.mzML358 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010132844 1635 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740189 816012.0 257.851 0.368303 10 0.000152588 414.3 1 temp/bld_plt1_10_360_1.mzML1635 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00013651299 1800 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740173 213331.0 285.153 0.397822 3 0.000183105 460.27 1 temp/bld_plt2_03_720_1.mzML1800 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006679960 2496 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740164 161304.0 389.625 0.969623 9 0.000274658 283.263 1 temp/skin_07_1440_FH.mzML2496 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003135932 697 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740133 218588.0 108.34 4.08343 5 0.000747681 183.102 1 temp/skin_09_720_UB.mzML697 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 724 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740116 481883.0 113.635 79.9787 3 0.0135193 169.05 1 temp/skin_04_480_OF.mzML724 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003136870 2190 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740101 55988.2 343.608 1.93925 8 0.000549316 283.264 1 temp/bld_plt2_04_90_1.mzML2190 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005435515 1469 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740097 444009.0 224.705 0.28369 14 0.00012207 430.295 1 temp/derm_000092422.mzML1469 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00003135932 476 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740096 309642.0 73.8734 2.5834 5 0.000473022 183.101 1 temp/skin_01_480_OF.mzML476 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884958 303 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740069 88281.1 45.939 73.0078 4 0.0133667 183.099 1 temp/skin_09_30_OF.mzML303 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00013655151 413 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740067 40400.3 63.9673 2.46641 5 0.000579834 235.093 1 temp/bld_plt1_11_600_1.mzML413 1 CCMSLIB00013648809 1853 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740059 92779.0 287.312 0.41348 7 0.00012207 295.227 1 temp/skin_10_720_OF.mzML1853 1 CCMSLIB00003136765 2253 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740043 111551.0 346.056 0.969623 8 0.000274658 283.263 1 temp/skin_03_30_UB.mzML2253 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135932 1986 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740043 43838.3 305.856 3.25008 6 182.095 183.102 2 temp/skin_05_120_UB.mzML1986 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2576 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740037 35098.0 398.281 5.66523 2 0.00119019 210.087 1 temp/derm_000092375.mzML2576 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003139097 2435 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.740036 128403.0 378.088 0.893886 5 0.000274658 307.263 1 temp/skin_10_30_FH.mzML2435 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 1.0 1783842 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- 3.0 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 CCMSLIB00013651275 1545 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.740028 43370.6 240.788 2.35889 6 0.000427246 181.122 1 temp/skin_02_0_FH.mzML1545 1 CCMSLIB00003135932 1960 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739993 37738.0 303.178 3.33341 6 0.000610352 183.102 1 temp/skin_10_720_OF.mzML1960 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 1802 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739974 35445.2 276.829 1.42078 5 0.000396729 279.232 1 temp/skin_09_0_OF.mzML1802 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 3141 ccms_peak/raw_data/diphen_calcurve_blk_6.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739948 23435.6 465.82 6.02839 2 0.00126648 210.087 1 temp/diphen_calcurve_blk_6.mzML3141 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 1906 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73994 54791.1 292.759 2.49569 7 0.000701904 281.248 1 temp/skin_05_720_OF.mzML1906 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006581638 1779 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739929 34452.9 276.847 0.327873 7 9.15527e-05 279.232 1 temp/skin_09_0_UB.mzML1779 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00003135932 1984 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739908 32828.4 308.178 4.75012 5 0.000869751 183.102 1 temp/skin_02_360_OF.mzML1984 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010137482 1708 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739869 109135.0 262.181 0.0886452 5 1.52588e-05 172.133 1 temp/skin_04_360_UB.mzML1708 1 gabapentin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 172.133 171.126 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010137482 CCMSLIB00000221217 478 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739862 33220.7 74.1181 2.51616 3 0.000732422 291.086 1 temp/skin_10_360_FH.mzML478 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006367396 510 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739832 32884.8 78.1287 11.5323 3 0.00335693 291.087 1 temp/skin_09_0_OF.mzML510 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013645344 1529 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.739828 68616.8 236.347 83.7473 5 0.0151672 181.122 1 temp/skin_08_90_OF.mzML1529 1 CCMSLIB00000221217 494 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739822 28503.9 77.435 1.46776 3 0.000427246 291.087 1 temp/skin_07_120_OF.mzML494 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005884957 195 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7398 80392.8 28.716 85.3424 5 0.015625 183.102 1 temp/skin_07_720_FH.mzML195 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135932 1992 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739798 36123.6 308.147 3.33341 5 0.000610352 183.102 1 temp/skin_02_480_OF.mzML1992 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003140041 131 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739786 49238.5 19.2458 1.22028 6 0.000396729 325.112 1 temp/skin_10_1440_UB.mzML131 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00003139536 1472 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739778 81234.5 233.316 1.43977 10 0.000671387 466.317 1 temp/bld_plt2_07_240_1.mzML1472 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00006118423 710 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739749 766466.0 112.643 80.069 2 0.0135345 169.05 1 temp/skin_01_30_UB.mzML710 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013652362 2066 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.739736 33893.1 315.977 1.60035 6 0.000289917 181.159 1 temp/skin_04_600_FH.mzML2066 1 related spectra of 'memantine (Delta Mass:0.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 181.159 0.0 1.0 3.0 Positive PRIVATE-USER 181.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652362 CCMSLIB00005738623 1823 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739733 58409.5 277.755 0.218582 4 6.10352e-05 279.232 1 temp/skin_11_120_FH.mzML1823 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1178 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.739722 373679.0 181.807 13.057 4 0.00390625 299.164 1 temp/skin_04_240_UB.mzML1178 1 CCMSLIB00013651150 157 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.739675 135705.0 23.3278 0.922026 3 0.000198364 215.139 1 temp/skin_05_720_FH.mzML157 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00000221217 515 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739655 32940.7 81.1736 1.46776 3 0.000427246 291.087 1 temp/skin_07_90_FH.mzML515 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006679626 214 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739644 42863.0 31.9466 1.01123 4 0.000183105 181.072 1 temp/skin_05_720_OF.mzML214 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA037224 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679626 CCMSLIB00004694421 971 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739632 24784.4 149.515 92.1258 6 0.0156708 170.118 1 temp/skin_03_120_UB.mzML971 1 ADONITOL ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003358 [M+NH4]+ 170.102 0.0 1.0 OCC(O)C(O)C(O)CO InChI=1S/C5H12O5/c6-1-3(8)5(10)4(9)2-7/h3-10H,1-2H2 3.0 positive MONA 170.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H12O5 HEBKCHPVOIAQTA-UHFFFAOYSA-N HEBKCHPVOIAQTA Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004694421 CCMSLIB00004680092 1253 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739631 136361.0 191.554 3.31866 3 0.00143433 432.202 1 temp/bld_plt2_trep_10_120_T2.mzML1253 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013644959 973 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73961 44922.8 148.748 2.70333 3 0.000854492 316.09 1 temp/bld_plt2_04_360_1.mzML973 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00010132843 1523 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739605 79590.7 236.124 1.03125 10 0.000427246 414.301 1 temp/derm_000092414.mzML1523 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00013651275 1554 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73958 29833.2 241.304 1.26369 5 0.000228882 181.122 1 temp/skin_01_1440_OF.mzML1554 1 CCMSLIB00010114338 2665 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739576 23622.1 413.348 0.460203 6 0.00012207 265.253 1 temp/skin_07_720_UB.mzML2665 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006673974 982 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739572 359090.0 152.694 3.38884 6 0.000579834 171.102 1 temp/skin_09_1440_OF.mzML982 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00013655185 939 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73955 41630.5 145.907 0.556829 6 0.000152588 274.03 1 temp/derm_000092419.mzML939 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005738623 1821 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739545 63877.5 276.609 0.0 4 0.0 279.232 1 temp/skin_11_480_OF.mzML1821 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2768 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739496 34020.8 441.51 0.218582 4 6.10352e-05 279.232 1 temp/bld_plt1_01_0_1.mzML2768 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435514 1475 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739493 49757.3 230.927 0.476512 11 0.000213623 448.306 1 temp/bld_plt1_03_480_1.mzML1475 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00005464034 153 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739491 48485.4 22.7084 1.70594 6 0.000259399 152.057 1 temp/skin_11_90_FH.mzML153 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00000221217 347 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739479 35401.5 54.5368 2.621 3 0.000762939 291.086 1 temp/skin_01_90_OF.mzML347 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006679780 210 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739476 43146.6 31.6577 0.0 3 0.0 181.072 1 temp/skin_05_30_FH.mzML210 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00000209584 980 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739471 198590.0 149.92 0.265936 5 4.57764e-05 172.133 1 temp/skin_03_60_FH.mzML980 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00006116820 193 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73946 22464.2 29.4686 0.926961 2 0.000167847 181.072 1 temp/bld_plt1_02_60_1.mzML193 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116820 CCMSLIB00013651275 1556 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73944 60490.2 239.481 3.20135 5 0.000579834 181.122 1 temp/skin_10_120_FH.mzML1556 1 CCMSLIB00006679960 2169 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739435 72477.2 343.456 1.83151 10 0.000518799 283.264 1 temp/bld_plt2_04_0_1.mzML2169 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013643520 1174 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.739431 269951.0 181.378 12.547 4 0.00375366 299.164 1 temp/skin_08_600_FH.mzML1174 1 CCMSLIB00010148019 1875 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739429 49367.4 292.979 0.0 5 0.0 300.29 1 temp/skin_01_240_UB.mzML1875 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005463897 1777 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73942 31773.2 276.305 0.25625 8 9.15527e-05 357.279 1 temp/bld_plt2_trep_10_120_T3.mzML1777 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00005731255 2354 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739391 65392.6 361.612 1.19359 7 0.000335693 281.247 1 temp/skin_03_60_FH.mzML2354 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013646089 2007 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73936 26539.1 317.246 0.620219 7 0.000183105 295.227 1 temp/bld_plt1_05_480_1.mzML2007 1 CCMSLIB00013647191 1777 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7393 60339.7 269.669 1.24897 8 0.000366211 293.211 1 temp/skin_11_240_OF.mzML1777 1 CCMSLIB00013651299 1830 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.739282 207629.0 283.183 0.530429 4 0.000244141 460.27 1 temp/derm_000092418.mzML1830 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010149160 2166 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739275 51623.3 334.975 1.52469 5 0.000915527 600.467 1 temp/skin_02_720_OF.mzML2166 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003135932 1751 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739238 45284.3 269.222 4.58345 5 0.000839233 183.102 1 temp/skin_10_720_UB.mzML1751 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1744 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73923 44624.6 272.315 4.41677 6 0.000808716 183.102 1 temp/skin_09_60_UB.mzML1744 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643526 164 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.739223 68288.9 23.8578 0.992952 4 0.000213623 215.139 1 temp/skin_09_480_OF.mzML164 1 CCMSLIB00000209584 973 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739201 124103.0 150.446 1.77291 5 0.000305176 172.133 1 temp/skin_10_120_FH.mzML973 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00003135932 1357 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739196 91624.0 207.943 4.0001 6 0.000732422 183.102 1 temp/skin_10_360_FH.mzML1357 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005883695 1699 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739175 53155.3 262.903 88.9469 4 0.0157471 177.055 1 temp/bld_plt2_trep_10_120_T1.mzML1699 1 ASCORBATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 177.039 0.0 1.0 50-81-7 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 1.0 Positive GNPS-LIBRARY 177.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883695 CCMSLIB00013642318 1885 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.739159 22661.2 287.63 8.58661 6 0.00238037 277.216 1 temp/skin_09_30_FH.mzML1885 1 CCMSLIB00013651272 1893 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.739158 59755.6 292.647 0.238139 3 6.10352e-05 256.3 1 temp/skin_10_240_FH.mzML1893 1 CCMSLIB00013651275 1570 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.739155 59080.9 239.151 1.60067 5 0.000289917 181.122 1 temp/skin_03_60_OF.mzML1570 1 CCMSLIB00003136870 2179 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739141 89795.1 343.986 1.72377 8 0.000488281 283.263 1 temp/bld_plt1_07_30_1.mzML2179 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003138966 1567 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739135 123170.0 243.526 2.49703 5 0.000427246 171.102 1 temp/skin_05_60_UB.mzML1567 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00005436240 114 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73913 71785.8 16.6856 2.3404 2 0.000854492 365.106 1 temp/skin_08_120_FH.mzML114 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005738623 2218 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739123 89827.5 343.763 0.327873 7 9.15527e-05 279.232 1 temp/skin_09_60_FH.mzML2218 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655185 962 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.739114 43187.4 147.427 2.00459 6 0.000549316 274.031 1 temp/bld_plt2_trep_09_120_T1.mzML962 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00006553938 2285 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739095 46599.3 364.898 7.70399 4 0.00216675 281.248 1 temp/bld_plt1_04_240_1.mzML2285 1 linoleic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 281.25 280.24 1.0 O=C(O)CCCCCCCC=CCC=CCCCCC InChI=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) 1.0 Positive BMDMS-NP 281.25 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-UHFFFAOYSA-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:CCMSLIB00006553938 CCMSLIB00003135932 466 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739089 257749.0 72.5833 3.66676 5 0.000671387 183.102 1 temp/skin_02_60_UB.mzML466 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679595 403 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739078 44053.2 62.8058 1.34831 2 0.000244141 181.072 1 temp/bld_plt2_07_240_1.mzML403 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00003136956 2723 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739065 85405.7 432.635 3.75428 2 0.00219727 585.271 1 temp/bld_plt1_03_90_1.mzML2723 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003137539 1163 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739042 291435.0 183.294 12.0432 3 0.00372314 309.144 1 temp/skin_07_0_FH.mzML1163 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00010114338 2242 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739021 58804.5 345.006 1.61071 7 0.000427246 265.253 1 temp/skin_05_720_OF.mzML2242 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013643520 1314 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.739014 121875.0 200.276 12.547 4 0.00375366 299.164 1 temp/skin_01_480_OF.mzML1314 1 CCMSLIB00003135259 2779 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.739003 35500.0 433.651 6.97259 2 0.00146484 210.087 1 temp/skin_05_60_FH.mzML2779 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013643526 161 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738967 89045.1 23.631 0.567401 4 0.00012207 215.139 1 temp/skin_11_120_FH.mzML161 1 CCMSLIB00003135932 1124 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73896 118945.0 173.378 2.5834 5 0.000473022 183.101 1 temp/skin_03_30_OF.mzML1124 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005436240 112 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738926 66610.8 16.5348 1.83889 2 0.000671387 365.106 1 temp/skin_03_0_OF.mzML112 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00000567955 2836 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73892 30069.3 453.455 2.27867 6 0.000640869 281.248 1 temp/bld_plt1_11_120_1.mzML2836 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006118423 711 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738917 197618.0 112.342 79.7982 3 0.0134888 169.049 1 temp/skin_08_30_FH.mzML711 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006118423 711 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738879 451890.0 112.585 80.4301 2 0.0135956 169.05 1 temp/skin_10_60_OF.mzML711 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135932 1365 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738866 60779.1 208.218 3.41675 5 0.00062561 183.102 1 temp/skin_09_0_FH.mzML1365 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643526 162 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738861 55784.1 24.0068 1.48943 4 0.000320435 215.139 1 temp/skin_07_90_OF.mzML162 1 CCMSLIB00013649166 2417 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738859 130102.0 372.807 1.3122 8 0.000518799 395.367 1 temp/skin_04_1440_UB.mzML2417 1 CCMSLIB00005464034 157 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738761 25397.4 23.1983 0.802793 5 0.00012207 152.057 1 temp/skin_10_240_UB.mzML157 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00003134570 585 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738756 87024.9 91.2621 24.2152 4 0.0039978 165.091 1 temp/skin_10_720_OF.mzML585 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013651299 1839 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738747 140223.0 284.474 0.596733 4 0.000274658 460.27 1 temp/skin_08_30_OF.mzML1839 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005762905 187 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738716 29005.4 28.066 0.623889 5 0.000137329 220.118 1 temp/bld_plt2_08_0_1.mzML187 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1.0 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 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)/t7-/m0/s1 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00005738623 1788 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738694 41250.2 276.873 0.218582 4 6.10352e-05 279.232 1 temp/skin_10_0_OF.mzML1788 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005884958 365 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738694 103552.0 55.057 73.6745 5 0.0134888 183.099 1 temp/skin_04_600_UB.mzML365 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00006679626 264 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738678 30247.3 40.678 75.6737 4 0.0137024 181.086 1 temp/skin_08_240_FH.mzML264 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA037224 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679626 CCMSLIB00013642821 1857 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738649 55780.2 286.024 11.401 6 0.00384521 337.274 1 temp/skin_04_60_UB.mzML1857 1 CCMSLIB00000578056 1059 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738646 48773.5 164.572 79.1377 4 0.0129089 163.133 1 temp/derm_000092451.mzML1059 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00005883630 145 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738646 76548.5 21.6645 1.08323 5 0.000183105 169.036 1 temp/bld_plt1_07_600_1.mzML145 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005435514 1486 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738638 72608.4 232.707 0.0680731 9 3.05176e-05 448.306 1 temp/bld_plt1_04_600_1.mzML1486 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00003134570 535 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738626 146859.0 84.3571 23.9379 4 0.00395203 165.091 1 temp/skin_01_30_UB.mzML535 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006118423 727 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738605 633831.0 110.789 80.2496 3 0.0135651 169.05 1 temp/skin_11_480_OF.mzML727 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013643520 1166 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738601 295682.0 181.412 12.445 4 0.00372314 299.164 1 temp/skin_02_480_UB.mzML1166 1 CCMSLIB00010140012 1453 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738597 17561.6 222.758 0.890725 3 0.000244141 274.092 1 temp/bld_plt2_09_720_1.mzML1453 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738591 147383.0 16.0706 2.08964 2 0.000762939 365.106 1 temp/skin_08_600_FH.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010149160 2124 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73858 62080.2 332.067 0.813168 5 0.000488281 600.468 1 temp/skin_01_720_FH.mzML2124 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013647439 1514 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738576 64259.1 228.97 1.21095 7 0.000335693 277.216 1 temp/skin_11_1440_UB.mzML1514 1 CCMSLIB00013654763 1369 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738558 59782.2 213.921 0.784903 2 0.000213623 272.165 1 temp/bld_plt1_05_480_1.mzML1369 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00005883946 452 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738546 31581.0 70.4119 64.9494 3 0.0133209 205.084 1 temp/skin_07_600_UB.mzML452 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00005738623 2187 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738544 54358.3 343.193 0.437164 7 0.00012207 279.232 1 temp/skin_07_120_FH.mzML2187 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1886 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738533 58927.2 288.139 4.41677 5 0.000808716 183.102 1 temp/skin_03_600_FH.mzML1886 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 680 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738517 203541.0 108.446 3.83343 5 0.000701904 183.102 1 temp/skin_10_90_UB.mzML680 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000209584 1699 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738517 70854.3 261.409 2.21613 5 0.00038147 172.133 1 temp/skin_07_720_UB.mzML1699 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00010145118 1389 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738511 45433.1 215.891 0.728845 2 0.000213623 293.098 1 temp/bld_plt2_trep_09_120_T1.mzML1389 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135259 3173 ccms_peak/raw_data/diphen_calcurve_500ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738508 35152.7 470.973 6.10102 2 0.00128174 210.087 1 temp/diphen_calcurve_500ngmL_2.mzML3173 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013655185 958 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738508 44840.1 147.249 2.67278 6 0.000732422 274.031 1 temp/bld_plt2_09_0_1.mzML958 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005774649 2173 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738498 66066.3 338.51 0.11171 3 3.05176e-05 273.185 1 temp/skin_04_1440_OF.mzML2173 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00013651275 1551 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738493 46028.8 237.3 2.1904 4 0.000396729 181.122 1 temp/skin_05_480_UB.mzML1551 1 CCMSLIB00010145118 1664 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738483 33004.5 259.058 0.832966 3 0.000244141 293.098 1 temp/bld_plt2_08_1440_1.mzML1664 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136493 187 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738471 34724.3 27.7778 0.81424 5 0.000167847 206.139 1 temp/skin_01_120_FH.mzML187 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00003135932 1783 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738448 39192.5 272.192 4.33344 5 0.000793457 183.102 1 temp/skin_05_600_UB.mzML1783 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1829 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738434 398110.0 283.709 0.663037 3 0.000305176 460.27 1 temp/skin_07_600_OF.mzML1829 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000567955 1870 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738422 45081.2 292.354 1.73613 6 0.000488281 281.247 1 temp/skin_01_240_FH.mzML1870 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013650598 1698 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738415 60853.0 258.264 1.10394 8 0.000244141 221.154 1 temp/skin_03_720_OF.mzML1698 1 CCMSLIB00003135259 2660 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738415 32985.0 424.443 7.40838 2 0.0015564 210.088 1 temp/bld_plt2_trep_07_120_T2.mzML2660 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005464123 619 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738401 278118.0 98.3333 80.7009 5 0.0136414 169.05 1 temp/skin_10_90_UB.mzML619 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005733471 2380 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738383 67104.4 371.458 2.7127 5 0.000762939 281.248 1 temp/skin_07_1440_OF.mzML2380 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00010132843 1520 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738366 132378.0 235.369 0.368303 10 0.000152588 414.3 1 temp/derm_000092388.mzML1520 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00013645136 1860 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738347 33505.9 286.393 0.660514 5 0.000183105 277.216 1 temp/skin_04_720_UB.mzML1860 1 CCMSLIB00006675278 150 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738322 53327.7 22.1197 2.59131 2 0.000671387 259.093 1 temp/skin_10_240_UB.mzML150 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003137539 1189 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738316 538072.0 182.993 11.451 3 0.00354004 309.144 1 temp/skin_08_600_UB.mzML1189 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00003136870 2457 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738315 213061.0 377.311 0.0 9 0.0 283.263 1 temp/skin_04_0_UB.mzML2457 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000424785 396 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738312 37582.2 61.0044 5.89888 2 0.00106812 181.072 1 temp/bld_plt2_05_30_1.mzML396 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00013642900 1641 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738293 467723.0 248.095 5.4432 2 0.00161743 297.149 1 temp/skin_11_0_FH.mzML1641 1 CCMSLIB00003135932 1988 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738268 32414.2 307.668 4.0001 6 0.000732422 183.102 1 temp/skin_10_120_OF.mzML1988 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010133612 1872 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738261 32521.1 286.23 41.0438 2 0.0188904 460.268 1 temp/skin_03_30_FH.mzML1872 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003138424 2016 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738251 45757.1 314.984 29.6861 3 0.0090332 304.3 1 temp/skin_01_1440_FH.mzML2016 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00000209584 1000 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73824 159148.0 150.656 1.41833 5 0.000244141 172.133 1 temp/skin_11_240_FH.mzML1000 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00005883946 447 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738238 28600.7 69.0096 64.0566 3 0.0131378 205.084 1 temp/skin_02_600_UB.mzML447 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00005733471 2279 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738207 61981.9 353.643 1.19359 5 0.000335693 281.247 1 temp/skin_10_720_OF.mzML2279 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00003135932 1860 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738201 65403.8 286.488 3.91676 5 0.000717163 183.102 1 temp/skin_03_720_FH.mzML1860 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1358 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738199 99800.2 208.746 3.16674 6 0.000579834 183.102 1 temp/skin_04_120_OF.mzML1358 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006675278 143 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738198 74968.3 21.6351 1.53123 2 0.000396729 259.092 1 temp/skin_09_1440_FH.mzML143 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006118423 724 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738141 424022.0 111.108 79.6177 3 0.0134583 169.049 1 temp/skin_03_60_FH.mzML724 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005738623 1804 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738126 54485.3 276.999 0.546456 5 0.000152588 279.232 1 temp/skin_04_60_FH.mzML1804 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651150 157 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738091 162562.0 23.4387 2.5533 3 0.000549316 215.139 1 temp/skin_02_60_OF.mzML157 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013651150 156 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73809 98949.4 23.1617 1.84405 3 0.000396729 215.139 1 temp/skin_01_480_UB.mzML156 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013651150 178 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738064 68003.6 26.4638 1.9859 4 0.000427246 215.139 1 temp/skin_10_30_UB.mzML178 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135259 2640 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738048 26707.5 411.406 5.95575 2 0.00125122 210.087 1 temp/skin_08_480_UB.mzML2640 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 1789 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738048 42571.0 277.052 0.0 5 0.0 279.232 1 temp/skin_10_720_OF.mzML1789 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003137444 2119 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73804 51527.1 324.509 0.520537 6 0.000106812 205.195 1 temp/skin_03_90_OF.mzML2119 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 1.0 515695 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 3.0 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 CCMSLIB00013648615 1474 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73803 156930.0 228.973 1.34381 7 0.000396729 295.227 1 temp/skin_02_120_OF.mzML1474 1 CCMSLIB00010149160 2174 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738019 59287.7 331.464 0.0 5 0.0 600.468 1 temp/skin_11_240_UB.mzML2174 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013655185 991 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738019 36888.0 147.663 2.11595 6 0.000579834 274.031 1 temp/bld_plt1_trep_07_120_T1.mzML991 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00006366743 508 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.738007 28419.2 79.9889 13.1049 2 0.0038147 291.086 1 temp/skin_08_0_FH.mzML508 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013642312 1849 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.738001 17836.8 287.447 13.4303 5 0.00372314 277.217 1 temp/skin_08_60_FH.mzML1849 1 CCMSLIB00013643520 1154 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.737996 212590.0 181.55 11.4249 4 0.00341797 299.165 1 temp/skin_01_600_FH.mzML1154 1 CCMSLIB00003139085 136 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737992 21465.1 20.2609 3.81312 4 0.00137329 360.15 1 temp/skin_10_1440_OF.mzML136 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00005738623 1799 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737983 53010.0 275.98 0.109291 5 3.05176e-05 279.232 1 temp/skin_03_720_UB.mzML1799 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2242 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737958 154717.0 342.794 0.765038 7 0.000213623 279.232 1 temp/skin_11_1440_FH.mzML2242 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655185 955 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.737932 48208.9 147.771 2.00459 6 0.000549316 274.031 1 temp/bld_plt1_07_600_1.mzML955 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00010152304 1052 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737915 126719.0 160.059 0.19307 7 6.10352e-05 316.129 1 temp/skin_03_0_UB.mzML1052 1 Oglufanide (Chimeric precursor selection) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 316.129 333.132 1.0 N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1""" LLEUXCDZPQOJMY-AAEUAGOBSA-N 3.0 Positive MCE-DRUG 316.129 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 LLEUXCDZPQOJMY-AAEUAGOBSA-N LLEUXCDZPQOJMY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152304 CCMSLIB00013648777 1685 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.737908 51927.5 257.921 1.10394 7 0.000244141 221.154 1 temp/skin_05_600_OF.mzML1685 1 CCMSLIB00006679626 260 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737897 46086.7 38.8337 1.0955 4 0.000198364 181.072 1 temp/skin_09_600_FH.mzML260 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA037224 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679626 CCMSLIB00013651299 1797 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.737884 136023.0 284.799 0.397822 3 0.000183105 460.27 1 temp/bld_plt1_02_60_1.mzML1797 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135259 2911 ccms_peak/raw_data/diphen_calcurve_100ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737878 37691.8 433.58 6.46417 2 0.00135803 210.087 1 temp/diphen_calcurve_100ngmL_3.mzML2911 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435515 1484 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737868 90227.1 231.932 0.56738 8 0.000244141 430.295 1 temp/bld_plt2_10_90_1.mzML1484 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00003135932 464 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737862 396029.0 73.182 3.41675 5 0.00062561 183.102 1 temp/skin_08_1440_UB.mzML464 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006675278 150 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737861 149763.0 22.1651 1.53123 2 0.000396729 259.092 1 temp/skin_02_600_OF.mzML150 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00004680092 1233 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737844 51246.4 192.203 3.24805 3 0.00140381 432.202 1 temp/bld_plt1_10_60_1.mzML1233 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013647483 1989 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73784 80320.5 314.399 3.41122 9 0.00100708 295.227 1 temp/bld_plt2_02_1440_1.mzML1989 1 CCMSLIB00003135932 669 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737816 247633.0 107.23 3.16674 5 0.000579834 183.102 1 temp/skin_10_60_UB.mzML669 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000578056 1061 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737793 25939.2 165.205 80.4473 4 0.0131226 163.133 1 temp/bld_plt2_10_30_1.mzML1061 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00010132843 1516 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737785 153858.0 236.07 0.294642 10 0.00012207 414.3 1 temp/derm_000092383.mzML1516 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00013651150 169 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.737782 109001.0 24.989 1.63128 3 0.000350952 215.139 1 temp/skin_11_480_UB.mzML169 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00000209584 972 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73776 166988.0 149.836 1.24103 5 0.000213623 172.133 1 temp/skin_07_0_UB.mzML972 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00003136025 2047 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737759 24210.7 318.488 2.20632 3 0.000671387 304.3 1 temp/skin_08_120_OF.mzML2047 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00000567955 2366 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737738 89195.5 362.778 2.17016 8 0.000610352 281.248 1 temp/skin_04_480_FH.mzML2366 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567955 2086 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737738 20583.3 327.116 3.14673 5 0.00088501 281.248 1 temp/bld_plt1_trep_09_120_T2.mzML2086 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003138966 1578 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737726 139398.0 242.533 2.94292 5 0.00050354 171.102 1 temp/skin_05_0_OF.mzML1578 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00010133612 1839 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737681 48472.0 285.016 42.8341 2 0.0197144 460.269 1 temp/skin_07_480_OF.mzML1839 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003138424 2096 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737644 35005.2 319.121 29.8867 3 0.00909424 304.3 1 temp/skin_03_90_UB.mzML2096 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005884958 367 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737644 103298.0 55.2017 74.4246 5 0.0136261 183.1 1 temp/skin_01_600_OF.mzML367 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00005738623 2185 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737641 137515.0 343.293 1.53008 7 0.000427246 279.232 1 temp/skin_01_90_UB.mzML2185 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 466 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737639 279797.0 72.4603 2.75007 5 0.00050354 183.102 1 temp/skin_02_90_UB.mzML466 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642900 1619 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.737623 243821.0 248.932 3.79997 2 0.00112915 297.148 1 temp/skin_07_0_UB.mzML1619 1 CCMSLIB00000209584 1711 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737611 76117.6 262.562 1.9502 5 0.000335693 172.133 1 temp/skin_03_720_UB.mzML1711 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00003134570 556 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737596 489894.0 85.8334 23.753 4 0.00392151 165.091 1 temp/skin_03_90_OF.mzML556 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005464123 600 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737589 186308.0 93.0342 80.6106 5 0.0136261 169.05 1 temp/skin_09_60_FH.mzML600 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013651150 177 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.737585 81730.9 26.1749 1.48943 3 0.000320435 215.139 1 temp/skin_09_0_OF.mzML177 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00000578056 1129 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737551 30355.2 167.097 80.0731 4 0.0130615 163.133 1 temp/bld_plt1_blk_01.mzML1129 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00000221217 460 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737544 33704.9 70.1557 2.72584 3 0.000793457 291.086 1 temp/skin_05_600_UB.mzML460 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013643520 1288 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.737535 128850.0 199.539 11.935 4 0.00357056 299.164 1 temp/skin_10_240_FH.mzML1288 1 CCMSLIB00005738623 2247 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737533 146709.0 342.976 0.327873 7 9.15527e-05 279.232 1 temp/skin_11_720_UB.mzML2247 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679960 2519 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737531 104453.0 390.848 0.215472 9 6.10352e-05 283.263 1 temp/skin_02_60_UB.mzML2519 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00000567955 1927 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737521 37518.7 292.974 2.82121 6 0.000793457 281.248 1 temp/skin_11_240_OF.mzML1927 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013649036 1954 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.737484 77059.1 301.075 0.72359 9 0.000213623 295.227 1 temp/skin_08_600_FH.mzML1954 1 CCMSLIB00006679126 1163 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737444 97644.3 182.456 0.0924265 3 1.52588e-05 165.091 1 temp/skin_08_1440_OF.mzML1163 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00003135932 1866 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737438 47721.7 286.479 2.8334 6 0.000518799 183.102 1 temp/skin_09_720_OF.mzML1866 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651150 164 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.737427 100970.0 24.5984 2.41145 3 0.000518799 215.139 1 temp/skin_08_720_OF.mzML164 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006675278 150 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737408 157586.0 22.0791 2.47352 2 0.000640869 259.093 1 temp/skin_03_60_UB.mzML150 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00005738623 2237 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737402 134054.0 343.278 0.98362 6 0.000274658 279.232 1 temp/skin_03_60_FH.mzML2237 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 1819 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737392 71886.0 277.049 0.874329 5 0.000244141 279.232 1 temp/skin_03_720_OF.mzML1819 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134570 574 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737391 65184.0 90.0026 23.9379 4 0.00395203 165.091 1 temp/skin_07_90_UB.mzML574 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013644068 1185 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.737389 135768.0 183.609 1.55614 7 0.00038147 245.138 1 temp/skin_04_720_OF.mzML1185 1 CCMSLIB00013647456 1479 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.737388 233437.0 229.258 2.48088 10 0.000732422 295.227 1 temp/skin_10_30_UB.mzML1479 1 CCMSLIB00003134570 581 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737374 97403.1 91.0703 23.8455 4 0.00393677 165.091 1 temp/skin_10_30_FH.mzML581 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003136870 2152 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737328 71705.4 343.406 1.83151 8 0.000518799 283.264 1 temp/bld_plt1_11_120_1.mzML2152 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2769 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737328 34222.5 425.029 6.60944 2 0.00138855 210.087 1 temp/skin_03_0_UB.mzML2769 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013646220 1927 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.737316 30819.6 294.172 0.413479 6 0.00012207 295.227 1 temp/skin_09_30_FH.mzML1927 1 CCMSLIB00013647550 2234 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.737306 56917.2 345.942 0.918289 3 0.000305176 332.331 1 temp/skin_10_120_OF.mzML2234 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00005463880 1712 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7373 49615.4 273.68 0.5125 10 0.000183105 357.279 1 temp/bld_plt1_10_0_1.mzML1712 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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) 1.0 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00003134570 551 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737297 62877.7 84.4114 23.6606 4 0.00390625 165.091 1 temp/skin_01_600_OF.mzML551 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010125664 2156 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737282 18556.8 343.204 0.805356 6 0.000213623 265.253 1 temp/bld_plt1_10_360_1.mzML2156 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00006118423 716 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737251 356697.0 112.309 80.3398 3 0.0135803 169.05 1 temp/skin_09_600_UB.mzML716 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010133245 147 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737244 25301.4 21.813 0.843676 5 0.000198364 235.119 1 temp/skin_10_720_OF.mzML147 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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:CCMSLIB00010133245 CCMSLIB00013655185 941 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.737243 25862.9 146.767 3.22961 5 0.00088501 274.031 1 temp/bld_plt1_01_120_1.mzML941 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00006118423 717 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737242 348046.0 110.992 79.2566 3 0.0133972 169.049 1 temp/skin_05_120_UB.mzML717 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135259 2538 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737237 37983.9 402.566 6.89996 2 0.00144958 210.087 1 temp/bld_plt1_01_360_1.mzML2538 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642318 1662 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73719 47619.5 254.336 9.02695 7 0.00250244 277.216 1 temp/skin_04_600_OF.mzML1662 1 CCMSLIB00003135932 1861 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737177 51131.8 286.253 3.08341 5 0.000564575 183.102 1 temp/skin_03_30_OF.mzML1861 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010135642 1663 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737173 99046.3 262.457 0.609916 8 0.000274658 450.322 1 temp/bld_plt1_03_90_1.mzML1663 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00003135932 1684 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737166 87421.3 256.748 4.16677 5 0.000762939 183.102 1 temp/skin_05_0_FH.mzML1684 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737147 126105.0 16.2206 2.42399 2 0.00088501 365.106 1 temp/skin_08_480_FH.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135259 3072 ccms_peak/raw_data/diphen_calcurve_1000ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737117 32950.5 458.544 6.68207 2 0.00140381 210.087 1 temp/diphen_calcurve_1000ngmL_1.mzML3072 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010147050 2271 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737095 72801.3 345.879 0.321993 2 9.15527e-05 284.331 1 temp/skin_11_1440_OF.mzML2271 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00010150328 2413 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73709 62376.3 373.677 0.467623 5 0.000152588 326.305 1 temp/skin_05_30_FH.mzML2413 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150328 CCMSLIB00003136870 2541 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73708 82804.8 392.859 0.430943 8 0.00012207 283.263 1 temp/skin_02_0_OF.mzML2541 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010137482 1700 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737076 66056.6 262.224 0.443226 5 7.62939e-05 172.133 1 temp/skin_07_720_OF.mzML1700 1 gabapentin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 172.133 171.126 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010137482 CCMSLIB00010152451 2016 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737065 36547.5 313.064 0.100288 3 3.05176e-05 304.3 1 temp/skin_10_120_UB.mzML2016 1 Benzododecinium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 304.3 304.3 1.0 CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 """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""" CYDRXTMLKJDRQH-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 304.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze CYDRXTMLKJDRQH-UHFFFAOYSA-N CYDRXTMLKJDRQH Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152451 CCMSLIB00006521569 251 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737054 38922.3 38.2244 86.7139 3 0.0157013 181.086 1 temp/skin_08_0_UB.mzML251 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00006118423 724 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737054 185164.0 112.291 79.7982 3 0.0134888 169.049 1 temp/skin_07_0_UB.mzML724 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013645994 1478 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.737041 28321.3 229.054 0.550429 5 0.000152588 277.216 1 temp/skin_07_60_UB.mzML1478 1 CCMSLIB00005884957 359 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737035 95948.5 54.8428 73.0911 5 0.013382 183.099 1 temp/skin_07_720_FH.mzML359 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00000221719 99 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737012 488936.0 14.5709 0.684352 3 0.000106812 156.077 1 temp/bld_plt2_10_90_1.mzML99 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00010138889 1629 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737006 196502.0 258.109 0.589284 10 0.000244141 414.301 1 temp/bld_plt2_03_720_1.mzML1629 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 0.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010138889 CCMSLIB00006581638 2112 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737006 39747.5 322.767 1.31149 7 0.000366211 279.232 1 temp/skin_01_60_FH.mzML2112 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00006679960 2502 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.737002 118492.0 389.939 0.107736 9 3.05176e-05 283.263 1 temp/skin_02_60_OF.mzML2502 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003135259 2915 ccms_peak/raw_data/skin_blank_11.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736996 37432.9 434.336 6.89996 2 0.00144958 210.087 1 temp/skin_blank_11.mzML2915 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00000567955 1899 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736994 56793.7 290.901 3.03823 6 0.000854492 281.248 1 temp/skin_02_720_UB.mzML1899 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 2025 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736975 33222.5 319.723 1.2022 4 0.000335693 279.232 1 temp/bld_plt1_trep_09_120_T1.mzML2025 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655185 990 ccms_peak/raw_data/skin_blank_08.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.736953 30281.2 146.717 1.44776 6 0.000396729 274.03 1 temp/skin_blank_08.mzML990 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00000567955 1866 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736947 24434.3 292.292 0.759557 5 0.000213623 281.247 1 temp/skin_07_0_FH.mzML1866 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003134570 560 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736889 66355.2 88.5939 24.8621 4 0.00410461 165.091 1 temp/skin_09_30_UB.mzML560 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005738623 2259 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736863 140447.0 343.776 0.109291 7 3.05176e-05 279.232 1 temp/skin_11_360_OF.mzML2259 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1277 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.736855 160297.0 199.579 12.139 4 0.00363159 299.164 1 temp/skin_08_0_FH.mzML1277 1 CCMSLIB00003135259 2846 ccms_peak/raw_data/skin_blank_08.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736837 37340.1 429.642 6.39154 2 0.00134277 210.087 1 temp/skin_blank_08.mzML2846 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005883946 439 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736829 26530.1 68.2051 63.3126 3 0.0129852 205.084 1 temp/skin_02_480_UB.mzML439 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00010145118 1366 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736828 34087.8 212.495 0.104121 3 292.091 293.098 2 temp/bld_plt2_trep_09_120_T2.mzML1366 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000567955 2350 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73682 49864.1 364.349 1.41061 6 0.000396729 281.247 1 temp/skin_07_0_OF.mzML2350 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651299 1804 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.736814 159439.0 284.155 0.0663037 3 3.05176e-05 460.27 1 temp/bld_plt2_02_30_1.mzML1804 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005738623 2221 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736729 170723.0 343.417 0.437164 7 0.00012207 279.232 1 temp/skin_07_480_UB.mzML2221 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013650948 1875 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.736687 44254.2 292.51 1.34381 6 0.000396729 295.227 1 temp/skin_01_0_OF.mzML1875 1 CCMSLIB00003139384 133 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736677 130111.0 19.83 0.770269 7 0.000152588 198.097 1 temp/skin_08_720_FH.mzML133 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00006679126 1161 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736662 97556.8 182.607 0.27728 3 4.57764e-05 165.091 1 temp/skin_10_30_OF.mzML1161 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00005884957 185 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736657 78847.0 27.7452 85.6758 5 0.015686 183.102 1 temp/skin_01_480_FH.mzML185 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003138556 2325 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736652 30580.4 364.462 1.52441 2 0.000457764 300.289 1 temp/skin_08_1440_OF.mzML2325 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00013651150 158 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.736607 124543.0 23.1958 2.19868 3 0.000473022 215.139 1 temp/skin_09_600_UB.mzML158 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005731255 2053 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7366 22433.7 327.24 2.92972 5 0.000823975 281.248 1 temp/bld_plt2_08_360_1.mzML2053 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135932 1927 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7366 39299.5 301.96 2.75007 5 0.00050354 183.102 1 temp/skin_01_60_UB.mzML1927 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884957 1064 ccms_peak/raw_data/derm_000092444.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736575 58329.6 164.481 86.0925 4 0.0157623 183.102 1 temp/derm_000092444.mzML1064 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005884957 364 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73657 105106.0 54.6592 73.0078 5 0.0133667 183.099 1 temp/skin_11_120_OF.mzML364 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005883946 456 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736568 29448.7 70.2138 64.5774 3 0.0132446 205.084 1 temp/skin_05_240_UB.mzML456 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003134570 612 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736559 122354.0 95.7556 24.0303 4 0.00396729 165.091 1 temp/skin_10_0_OF.mzML612 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005884957 365 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736538 140783.0 55.7088 73.1744 5 0.0133972 183.099 1 temp/skin_03_0_UB.mzML365 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003138447 2001 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736534 29613.1 315.916 5.71637 3 0.0017395 304.3 1 temp/bld_plt2_01_240_1.mzML2001 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.302 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138447 CCMSLIB00003136025 2302 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736528 22802.9 358.117 9.22645 3 0.00280762 304.298 1 temp/derm_000092449.mzML2302 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003135259 2509 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736517 29628.9 396.08 5.15681 2 0.00108337 210.087 1 temp/derm_000092373.mzML2509 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003138966 1588 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736513 144518.0 242.954 2.49703 5 0.000427246 171.102 1 temp/skin_04_360_OF.mzML1588 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679960 2453 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736511 101922.0 377.264 0.323208 9 9.15527e-05 283.263 1 temp/skin_03_60_FH.mzML2453 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013655151 429 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7365 32733.6 65.7703 2.14189 5 0.00050354 235.092 1 temp/bld_plt1_01_720_1.mzML429 1 CCMSLIB00005738623 1809 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736499 45243.4 278.082 0.437164 5 0.00012207 279.232 1 temp/skin_07_240_UB.mzML1809 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000424785 301 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736491 26759.8 45.9096 6.40449 2 0.00115967 181.072 1 temp/bld_plt2_03_240_1.mzML301 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00013651150 130 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73648 57384.8 19.4407 1.48943 3 0.000320435 215.139 1 temp/skin_08_360_FH.mzML130 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135932 1344 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736478 70199.5 207.925 3.75009 5 0.000686646 183.102 1 temp/skin_10_240_UB.mzML1344 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884957 353 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736473 105019.0 53.7759 72.5077 5 0.0132751 183.099 1 temp/skin_04_120_FH.mzML353 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135932 869 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736433 98523.1 135.08 3.33341 5 0.000610352 183.102 1 temp/skin_08_720_FH.mzML869 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655185 987 ccms_peak/raw_data/skin_blank_20.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.736427 34971.2 145.54 1.44776 6 0.000396729 274.03 1 temp/skin_blank_20.mzML987 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003136779 1618 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736419 58071.2 254.013 2.69797 8 0.00100708 373.274 1 temp/bld_plt2_02_30_1.mzML1618 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-2H2O 373.273 408.288 1.0 81254 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 3.0 Positive GNPS-NIST14-MATCHES 373.273 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:CCMSLIB00003136779 CCMSLIB00005435780 305 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736411 22529.1 47.0791 3.58371 2 0.00112915 315.08 1 temp/bld_plt1_11_0_1.mzML305 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013643526 160 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73641 95370.7 23.6602 1.4185 4 0.000305176 215.139 1 temp/skin_03_240_FH.mzML160 1 CCMSLIB00006673974 992 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736404 287143.0 151.072 2.58622 7 0.000442505 171.101 1 temp/skin_03_1440_FH.mzML992 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00006675278 154 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736376 128530.0 22.377 2.35573 2 0.000610352 259.093 1 temp/skin_09_90_OF_20200811221253.mzML154 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00010118560 1599 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736374 26234.1 243.991 81.0093 5 0.0153198 189.127 1 temp/skin_11_600_UB.mzML1599 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010118560 CCMSLIB00010149160 2158 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73634 99190.4 332.411 0.813168 5 0.000488281 600.468 1 temp/skin_04_60_UB.mzML2158 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006118423 709 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736339 306509.0 113.286 80.4301 2 0.0135956 169.05 1 temp/skin_01_1440_UB.mzML709 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003139085 132 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736334 37855.9 19.6061 2.37261 4 0.000854492 360.15 1 temp/skin_02_120_UB.mzML132 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00000567955 2547 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736329 31857.1 393.939 2.17016 7 0.000610352 281.248 1 temp/skin_08_600_FH.mzML2547 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651150 162 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73631 98980.7 24.1142 3.04978 3 0.000656128 215.139 1 temp/skin_11_120_UB.mzML162 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00000209584 955 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736277 104520.0 150.732 1.15239 5 0.000198364 172.133 1 temp/skin_10_0_UB.mzML955 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00010133612 1822 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736261 57108.8 284.854 42.9004 2 0.0197449 460.269 1 temp/skin_01_720_OF.mzML1822 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00013655151 511 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.736233 29065.7 79.1213 3.05056 5 0.000717163 235.093 1 temp/bld_plt1_10_1440_1.mzML511 1 CCMSLIB00003135932 1132 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736212 172523.0 176.726 3.41675 5 0.00062561 183.102 1 temp/skin_02_120_OF.mzML1132 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2230 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736211 122738.0 343.436 0.754151 9 0.000213623 283.263 1 temp/skin_08_720_OF.mzML2230 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135796 988 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736168 34630.1 153.462 0.225195 3 6.10352e-05 271.032 1 temp/bld_plt1_01_60_1.mzML988 1 Spectral Match to Sulfamethizole from NIST14 ESI QQQ Isolated Data from Lihini Aluwihare Data deposited by ikoester M+H 271.032 270.025 1.0 144821 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) 3.0 Positive GNPS-NIST14-MATCHES 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10N4O2S2 VACCAVUAMIDAGB-UHFFFAOYSA-N VACCAVUAMIDAGB Benzenoids Benzene and substituted derivatives Benzenesulfonamides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135796 CCMSLIB00005733471 2325 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73615 60679.2 353.981 2.06165 5 0.000579834 281.248 1 temp/skin_11_360_OF.mzML2325 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00006118423 736 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736086 524633.0 111.819 79.7982 3 0.0134888 169.049 1 temp/skin_03_1440_FH.mzML736 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135932 876 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736059 104193.0 136.344 3.41675 5 0.00062561 183.102 1 temp/skin_05_30_UB.mzML876 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006367396 615 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736045 34826.0 96.0754 13.1049 3 0.0038147 291.086 1 temp/skin_07_360_FH.mzML615 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003139097 2462 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736044 42587.1 377.412 0.297962 4 9.15527e-05 307.263 1 temp/skin_11_0_UB.mzML2462 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 1.0 1783842 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- 3.0 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 CCMSLIB00010140010 1403 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736044 40842.9 220.229 0.668044 4 0.000183105 274.092 1 temp/bld_plt2_10_30_1.mzML1403 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00006581638 2282 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.736025 68888.3 350.753 0.546456 8 0.000152588 279.232 1 temp/skin_08_600_UB.mzML2282 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00013642900 1593 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.736003 320548.0 247.376 5.3405 3 0.00158691 297.149 1 temp/skin_07_0_OF.mzML1593 1 CCMSLIB00013651150 156 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735983 237610.0 23.3977 1.48943 3 0.000320435 215.139 1 temp/skin_03_0_FH.mzML156 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006679960 2229 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735974 100834.0 343.565 0.323208 10 9.15527e-05 283.263 1 temp/skin_04_240_FH.mzML2229 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003136870 2210 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735929 52337.0 344.651 0.538679 8 0.000152588 283.263 1 temp/skin_01_0_OF.mzML2210 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010149160 2129 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735916 63269.2 330.973 1.82963 6 0.00109863 600.467 1 temp/skin_10_30_OF.mzML2129 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006118423 701 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735916 216135.0 110.385 79.9787 3 0.0135193 169.05 1 temp/skin_08_360_UB.mzML701 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013654623 1072 ccms_peak/raw_data/skin_blank_09.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735908 27306.8 158.201 2.24525 5 0.000671387 299.027 1 temp/skin_blank_09.mzML1072 1 CCMSLIB00006118423 701 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735902 346850.0 109.074 80.2496 3 0.0135651 169.05 1 temp/skin_09_480_UB.mzML701 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005738623 2268 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735892 153306.0 344.857 0.874329 7 0.000244141 279.232 1 temp/skin_11_120_UB.mzML2268 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1307 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735879 177351.0 199.529 10.4048 3 0.00311279 299.165 1 temp/skin_03_60_UB.mzML1307 1 CCMSLIB00003136870 2520 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735869 202248.0 388.711 1.61604 9 0.000457764 283.263 1 temp/skin_05_600_OF.mzML2520 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010140010 1369 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735832 35597.2 211.729 0.890725 4 0.000244141 274.092 1 temp/bld_plt2_07_720_1.mzML1369 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00006679595 296 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735826 28756.0 45.795 1.01123 2 0.000183105 181.072 1 temp/bld_plt2_11_60_1.mzML296 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00003135259 2743 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73579 37256.3 430.089 7.19048 2 0.00151062 210.088 1 temp/skin_01_600_UB.mzML2743 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005464034 150 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73577 42012.7 22.2758 1.40489 5 0.000213623 152.057 1 temp/skin_07_1440_FH.mzML150 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00010128712 207 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735763 39172.7 32.6038 2.15004 4 0.000488281 227.103 1 temp/bld_plt1_09_1440_1.mzML207 1 Carbidopa LC-ESI Orbitrap Crude Pieter C. Dorrestein Nina Zhao M+H 227.103 226.095 1.0 28860-95-9 34359 O=C(O)[C@@](NN)(Cc1cc(O)c(O)cc1)C InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1 3.0 Positive GNPS-LIBRARY 227.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N2O4 TZFNLOMSOLWIDK-JTQLQIEISA-N TZFNLOMSOLWIDK Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128712 CCMSLIB00005738623 2245 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735758 124945.0 343.294 0.98362 7 0.000274658 279.232 1 temp/skin_05_90_UB.mzML2245 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2868 ccms_peak/raw_data/skin_blank_02.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735747 32985.3 430.25 6.68207 2 0.00140381 210.087 1 temp/skin_blank_02.mzML2868 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010145118 104 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73574 145426.0 15.3915 0.624725 3 0.000183105 293.098 1 temp/bld_plt2_trep_10_120_T3.mzML104 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1991 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735731 55329.2 303.951 4.0001 6 182.095 183.102 2 temp/skin_03_120_UB.mzML1991 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645994 1513 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735724 44182.1 230.433 0.880686 5 0.000244141 277.216 1 temp/skin_11_30_UB.mzML1513 1 CCMSLIB00005463909 1687 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735696 54584.4 263.934 0.427083 9 0.000152588 357.279 1 temp/derm_000092431.mzML1687 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00003135932 1841 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735694 47513.8 286.276 4.50011 5 0.000823975 183.102 1 temp/skin_08_120_OF.mzML1841 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884957 263 ccms_peak/raw_data/skin_09_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735687 92596.7 39.8275 78.675 5 0.0144043 183.1 1 temp/skin_09_90_OF.mzML263 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00000209584 950 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73567 463880.0 149.555 0.975099 5 0.000167847 172.133 1 temp/skin_08_480_OF.mzML950 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00005463909 1872 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735649 86595.0 292.524 1.025 10 0.000366211 357.279 1 temp/bld_plt1_11_0_1.mzML1872 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00000223091 480 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735645 31367.2 74.599 2.93552 4 0.000854492 291.086 1 temp/skin_10_1440_UB.mzML480 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00006679595 299 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735645 40719.7 46.6352 1.17977 2 0.000213623 181.072 1 temp/bld_plt2_trep_09_120_T1.mzML299 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00013643522 1474 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73563 37569.9 229.634 5.39418 6 0.00149536 277.216 1 temp/skin_02_60_OF.mzML1474 1 CCMSLIB00003135932 1972 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735625 39715.4 306.621 4.16677 6 0.000762939 183.102 1 temp/skin_09_600_UB.mzML1972 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654763 1366 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735625 34814.2 214.001 0.672774 2 0.000183105 272.165 1 temp/bld_plt2_10_30_1.mzML1366 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00005884958 1975 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735603 67571.1 306.893 85.7591 4 0.0157013 183.102 1 temp/skin_04_30_OF.mzML1975 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00013655151 311 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735597 34824.6 48.1069 2.98566 4 0.000701904 235.093 1 temp/bld_plt2_07_240_1.mzML311 1 CCMSLIB00003135932 1974 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735597 38485.9 303.368 3.16674 6 0.000579834 183.102 1 temp/skin_05_360_FH.mzML1974 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435780 208 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735593 42042.8 31.8664 3.09942 4 0.000976562 315.08 1 temp/bld_plt2_trep_09_120_T1.mzML208 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013642738 2226 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735589 103609.0 342.426 3.39768 4 0.00112915 332.331 1 temp/skin_09_720_OF.mzML2226 1 CCMSLIB00003136604 1148 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735582 224226.0 176.591 87.8668 2 0.0172272 196.043 1 temp/skin_09_0_OF.mzML1148 1 Spectral Match to (.+/-.)-Baclofen from NIST14 ESI qTof Isolated Data from Pieter C Dorrestein Data deposited by daniel M+H-H2O 196.06 213.056 1.0 1134470 C1=CC(=CC=C1C(CC(=O)O)CN)Cl 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) 3.0 Positive GNPS-NIST14-MATCHES 196.06 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:CCMSLIB00003136604 CCMSLIB00003138468 1835 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73557 52094.5 289.379 0.597917 9 0.000213623 357.279 1 temp/bld_plt2_10_90_1.mzML1835 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1.0 474259 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00003134570 668 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735568 137736.0 103.278 23.4758 4 0.00387573 165.091 1 temp/skin_11_360_UB.mzML668 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135932 1834 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735559 51720.1 283.927 3.33341 5 0.000610352 183.102 1 temp/skin_08_90_OF.mzML1834 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651275 1566 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735555 73940.0 240.859 2.1904 5 0.000396729 181.122 1 temp/skin_03_240_FH.mzML1566 1 CCMSLIB00005463880 1679 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735554 58306.7 264.408 0.427083 9 0.000152588 357.279 1 temp/derm_000092430.mzML1679 1 URSODEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 128-13-2 31401.0 CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)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) 1.0 Positive GNPS-MSMLS 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005463880 CCMSLIB00005884958 349 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735529 82180.9 53.7279 73.1744 4 0.0133972 183.099 1 temp/skin_08_120_FH.mzML349 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00013655151 515 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73552 22676.1 78.6845 3.11547 5 0.000732422 235.093 1 temp/bld_plt1_10_600_1.mzML515 1 CCMSLIB00013643520 1284 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735506 149139.0 200.068 12.241 3 0.00366211 299.164 1 temp/skin_08_240_UB.mzML1284 1 CCMSLIB00006367396 347 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735484 29872.3 53.1417 13.1049 3 0.0038147 291.086 1 temp/skin_05_0_OF.mzML347 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013651299 1808 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735483 109256.0 284.602 0.0663037 3 3.05176e-05 460.27 1 temp/bld_plt2_02_1440_1.mzML1808 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006366743 472 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735472 23835.0 74.9796 12.4758 2 0.00363159 291.086 1 temp/skin_10_360_UB.mzML472 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013654623 1025 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735462 38296.0 159.381 2.95964 5 0.00088501 299.027 1 temp/bld_plt1_03_480_1.mzML1025 1 CCMSLIB00010147048 2127 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735452 25381.2 329.145 0.107331 3 3.05176e-05 284.331 1 temp/skin_10_1440_FH.mzML2127 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147048 CCMSLIB00013655185 969 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73543 47530.0 148.187 2.11595 6 0.000579834 274.031 1 temp/bld_plt2_04_1440_1.mzML969 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003136025 1990 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735406 34690.3 313.013 2.20632 3 0.000671387 304.3 1 temp/bld_plt2_09_30_1.mzML1990 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00013643520 1167 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735403 254929.0 181.507 13.1591 4 0.00393677 299.164 1 temp/skin_10_0_OF.mzML1167 1 CCMSLIB00005884958 264 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735377 83848.3 40.6107 78.675 5 0.0144043 183.1 1 temp/skin_07_0_UB.mzML264 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003135969 1509 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735358 113951.0 230.347 3.0321 5 0.000518799 171.101 1 temp/skin_11_1440_FH.mzML1509 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135969 CCMSLIB00013643522 1483 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735354 35188.0 229.741 4.73367 6 0.00131226 277.216 1 temp/skin_10_1440_OF.mzML1483 1 CCMSLIB00013643526 157 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735341 177255.0 23.441 1.06388 4 0.000228882 215.139 1 temp/skin_05_60_FH.mzML157 1 CCMSLIB00003135932 1857 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735339 39631.4 287.047 3.16674 6 0.000579834 183.102 1 temp/skin_09_30_OF.mzML1857 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013652362 2071 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73532 27681.3 316.713 1.1792 6 0.000213623 181.159 1 temp/skin_04_480_FH.mzML2071 1 related spectra of 'memantine (Delta Mass:0.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 181.159 0.0 1.0 3.0 Positive PRIVATE-USER 181.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652362 CCMSLIB00000567923 2551 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73532 35005.5 398.109 3.14673 8 0.00088501 281.248 1 temp/skin_08_240_FH.mzML2551 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00006366743 474 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735313 26913.2 75.5043 12.371 2 0.00360107 291.086 1 temp/skin_07_1440_FH.mzML474 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013654763 1458 ccms_peak/raw_data/diphen_calcurve_500ngmL_2_2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735293 59715.1 214.153 2.13045 2 0.000579834 272.164 1 temp/diphen_calcurve_500ngmL_2_2.mzML1458 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00005738623 2034 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73528 67028.5 310.2 0.437164 7 0.00012207 279.232 1 temp/skin_03_60_UB.mzML2034 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1166 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735267 271817.0 181.488 12.547 4 0.00375366 299.164 1 temp/skin_05_480_OF.mzML1166 1 CCMSLIB00010114338 2225 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735258 25117.0 344.821 0.460203 6 0.00012207 265.253 1 temp/skin_10_240_UB.mzML2225 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135259 2500 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735255 31517.8 400.301 8.13469 2 0.00170898 210.088 1 temp/bld_plt2_05_30_1.mzML2500 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006679960 2523 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735251 46471.2 393.46 1.93925 8 0.000549316 283.264 1 temp/skin_08_240_FH.mzML2523 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013645027 1952 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735248 30690.1 300.438 0.62022 6 0.000183105 295.227 1 temp/skin_09_600_OF.mzML1952 1 CCMSLIB00013651275 1547 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735231 44603.8 237.521 3.1171 4 0.000564575 181.122 1 temp/skin_04_60_FH.mzML1547 1 CCMSLIB00003135932 867 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735228 110486.0 135.515 3.58342 5 0.000656128 183.102 1 temp/skin_05_60_OF.mzML867 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1725 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735217 30243.5 269.623 3.66676 5 0.000671387 183.102 1 temp/skin_08_0_OF.mzML1725 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003138966 1594 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735172 133728.0 243.284 1.78359 5 0.000305176 171.102 1 temp/skin_04_600_UB.mzML1594 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00010147048 2118 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735163 35606.1 326.439 0.0 3 0.0 284.331 1 temp/skin_10_480_FH.mzML2118 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147048 CCMSLIB00013642323 1502 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735156 77013.3 228.678 33.3549 6 0.00924683 277.216 1 temp/skin_07_360_UB.mzML1502 1 CCMSLIB00010147050 2095 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735145 41861.2 321.0 0.321993 3 9.15527e-05 284.331 1 temp/skin_10_360_FH.mzML2095 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00005738623 2203 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735145 92820.9 344.287 1.31149 7 0.000366211 279.232 1 temp/skin_01_240_UB.mzML2203 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2872 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735137 33965.7 443.451 6.82733 2 0.00143433 210.087 1 temp/skin_11_600_FH.mzML2872 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651275 1560 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735132 31338.9 242.247 2.94861 5 0.000534058 181.122 1 temp/skin_01_480_UB.mzML1560 1 CCMSLIB00006118425 132 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735101 32724.6 20.1084 1.26377 3 0.000213623 169.036 1 temp/bld_plt2_blk_05.mzML132 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118425 CCMSLIB00010149160 2194 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7351 49618.6 332.933 2.23621 4 0.00134277 600.469 1 temp/skin_11_1440_UB.mzML2194 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013643520 1287 ccms_peak/raw_data/skin_02_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735083 173323.0 200.221 11.7309 3 0.00350952 299.164 1 temp/skin_02_60_FH.mzML1287 1 CCMSLIB00013642323 1987 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73507 21626.0 304.588 33.2448 5 0.00921631 277.216 1 temp/skin_10_480_OF.mzML1987 1 CCMSLIB00013643520 1195 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.735049 464349.0 181.389 12.241 4 0.00366211 299.164 1 temp/skin_03_90_FH.mzML1195 1 CCMSLIB00003135259 3133 ccms_peak/raw_data/skin_blank_30.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735044 26078.8 470.867 7.11785 2 0.00149536 210.087 1 temp/skin_blank_30.mzML3133 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1862 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735042 37133.2 288.967 4.41677 5 0.000808716 183.102 1 temp/skin_02_480_UB.mzML1862 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 904 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735025 159989.0 137.034 2.91674 5 0.000534058 183.102 1 temp/skin_11_600_OF.mzML904 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005883946 441 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735024 32075.6 67.7579 65.0982 3 0.0133514 205.084 1 temp/skin_03_120_OF.mzML441 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003135837 2120 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.735008 63320.6 324.648 8.99776 6 0.00184631 205.195 1 temp/skin_02_720_UB.mzML2120 1 Spectral Match to .alpha.-Bisabolol from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H-H2O 205.197 0.0 1.0 515695 3.0 Positive GNPS-NIST14-MATCHES 205.197 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135837 CCMSLIB00013643520 1289 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734997 165530.0 199.901 12.241 3 0.00366211 299.164 1 temp/skin_10_480_FH.mzML1289 1 CCMSLIB00005884958 349 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734994 87486.7 54.0704 73.5912 4 0.0134735 183.099 1 temp/skin_10_1440_FH.mzML349 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00005731255 2058 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734991 20298.8 327.072 2.60419 5 0.000732422 281.248 1 temp/bld_plt1_10_360_1.mzML2058 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005435514 1564 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734983 240320.0 239.842 0.408439 15 0.000183105 448.306 1 temp/derm_000092422.mzML1564 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00013643816 1637 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73497 59443.9 254.769 2.27943 6 0.000640869 281.153 1 temp/skin_02_60_OF.mzML1637 1 CCMSLIB00003135932 1639 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734938 52878.1 254.408 3.75009 5 0.000686646 183.102 1 temp/skin_09_60_OF.mzML1639 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005731255 2563 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734931 16507.0 398.502 1.62762 6 0.000457764 281.247 1 temp/skin_07_0_OF.mzML2563 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00006118423 752 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734926 1906890.0 113.585 80.3398 2 0.0135803 169.05 1 temp/skin_03_1440_UB.mzML752 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006118423 721 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734911 508793.0 113.6 80.2496 2 0.0135651 169.05 1 temp/skin_10_0_OF.mzML721 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135932 1518 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734902 69048.6 234.241 4.08343 6 0.000747681 183.102 1 temp/skin_07_240_FH.mzML1518 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655185 973 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734898 35140.6 146.433 1.22502 7 0.000335693 274.03 1 temp/derm_000092421.mzML973 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003138468 1878 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734894 43470.8 289.467 0.427083 8 0.000152588 357.279 1 temp/bld_plt1_trep_10_120_T3.mzML1878 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1.0 474259 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00000567923 1873 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734893 63367.1 291.304 1.95315 8 0.000549316 281.248 1 temp/skin_02_0_FH.mzML1873 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00000205903 146 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734889 32334.2 21.8425 1.20282 4 0.000289917 241.031 1 temp/bld_plt1_07_30_1.mzML146 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00003136870 2499 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734863 200680.0 390.129 1.61604 8 0.000457764 283.263 1 temp/skin_08_60_OF.mzML2499 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006117009 1304 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734858 66117.9 206.473 0.420101 9 0.000152588 363.217 1 temp/bld_plt1_10_0_1.mzML1304 1 Cortisol - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 363.217 0.0 1.0 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 363.217 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30O5 JYGXADMDTFJGBT-VWUMJDOOSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006117009 CCMSLIB00013654421 1585 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734816 64181.3 241.643 56.5799 6 0.0160217 283.154 1 temp/skin_11_0_UB.mzML1585 1 CCMSLIB00005738623 1864 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73481 57213.7 284.837 0.327873 4 9.15527e-05 279.232 1 temp/skin_04_480_FH.mzML1864 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000567955 2819 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73481 23214.8 447.384 2.82121 5 0.000793457 281.248 1 temp/bld_plt2_07_0_1.mzML2819 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643520 1311 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7348 189575.0 199.729 12.037 4 0.00360107 299.164 1 temp/skin_05_90_UB.mzML1311 1 CCMSLIB00013646089 1899 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734766 63880.3 292.542 0.723589 8 0.000213623 295.227 1 temp/skin_05_720_UB.mzML1899 1 CCMSLIB00003138966 1601 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734738 123046.0 243.523 3.12128 5 0.000534058 171.101 1 temp/skin_03_600_OF.mzML1601 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135932 1837 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734733 34353.2 286.862 3.16674 5 0.000579834 183.102 1 temp/skin_08_0_OF.mzML1837 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645344 1564 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73473 61994.1 237.742 84.0843 5 0.0152283 181.122 1 temp/skin_11_0_OF.mzML1564 1 CCMSLIB00003135932 1854 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734727 47146.8 286.076 4.41677 5 0.000808716 183.102 1 temp/skin_04_30_FH.mzML1854 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010129864 2063 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734722 52177.3 319.338 1.18423 3 0.000488281 412.322 1 temp/skin_02_120_OF.mzML2063 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00000567955 2151 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734713 26889.9 329.664 2.7127 6 0.000762939 281.248 1 temp/skin_05_360_OF.mzML2151 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000578056 1083 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734703 25658.0 165.783 80.1666 4 0.0130768 163.133 1 temp/bld_plt2_04_90_1.mzML1083 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00013651299 1894 ccms_peak/raw_data/skin_blank_15.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734681 130759.0 281.685 0.0663037 3 3.05176e-05 460.27 1 temp/skin_blank_15.mzML1894 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010132843 1662 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734664 56176.5 258.194 0.441963 9 0.000183105 414.3 1 temp/derm_000092414.mzML1662 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00013651150 164 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734645 118637.0 24.2754 2.05683 3 0.000442505 215.139 1 temp/skin_05_30_UB.mzML164 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006679960 2259 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734639 188903.0 345.31 0.430943 12 0.00012207 283.263 1 temp/skin_03_60_UB.mzML2259 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00006679960 2464 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734624 37700.0 378.188 1.07736 8 0.000305176 283.263 1 temp/skin_03_600_FH.mzML2464 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00006363238 765 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734616 39978.8 120.4 11.2628 2 0.00219727 195.088 1 temp/skin_07_480_UB.mzML765 1 Caffeine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 195.09 194.08 1.0 O=C1C2=C(N=CN2C)N(C(=O)N1C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1.0 Positive BMDMS-NP 195.09 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:CCMSLIB00006363238 CCMSLIB00006366743 475 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734612 41787.9 74.1387 13.4194 3 0.00390625 291.086 1 temp/skin_02_1440_FH.mzML475 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00003135932 880 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734609 119539.0 138.466 4.08343 5 0.000747681 183.102 1 temp/skin_08_120_OF.mzML880 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738636 204 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734592 31870.6 31.4521 0.0 3 0.0 220.118 1 temp/bld_plt1_10_360_1.mzML204 1 Massbank:RP012301 Pantothenic acid|D-pantothenic acid|3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid ESI qTof Isolated Massbank Massbank M+H 220.118 0.0 1.0 61-67-6 CC(C)(CO)C(O)C(=O)NCCC(O)=O 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) 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00005738636 CCMSLIB00013651150 159 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73457 152541.0 23.5636 2.05683 3 0.000442505 215.139 1 temp/skin_02_360_OF.mzML159 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005738623 1824 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734558 48071.8 276.717 0.109291 5 3.05176e-05 279.232 1 temp/skin_11_30_OF.mzML1824 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655151 314 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734553 25523.6 49.0438 2.2717 4 0.000534058 235.093 1 temp/bld_plt2_07_480_1.mzML314 1 CCMSLIB00013643520 1179 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73454 323579.0 181.724 12.547 4 0.00375366 299.164 1 temp/skin_05_120_FH.mzML1179 1 CCMSLIB00003139605 191 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734538 20204.4 28.9354 0.0842692 5 1.52588e-05 181.072 1 temp/bld_plt1_trep_09_120_T2.mzML191 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00010138889 1642 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734536 409661.0 258.385 0.736605 10 0.000305176 414.301 1 temp/bld_plt1_10_60_1.mzML1642 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 0.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010138889 CCMSLIB00013642312 1854 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73449 37823.9 286.273 14.0908 6 0.00390625 277.216 1 temp/skin_10_360_OF.mzML1854 1 CCMSLIB00003137539 1219 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734486 705427.0 185.295 11.2535 3 0.003479 309.145 1 temp/skin_11_360_OF.mzML1219 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00010152451 2005 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73448 27305.9 317.398 1.50432 4 0.000457764 304.3 1 temp/bld_plt1_05_600_1.mzML2005 1 Benzododecinium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 304.3 304.3 1.0 CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 """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""" CYDRXTMLKJDRQH-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 304.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze CYDRXTMLKJDRQH-UHFFFAOYSA-N CYDRXTMLKJDRQH Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152451 CCMSLIB00005435596 1519 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734478 66943.4 233.759 0.116862 2 6.10352e-05 522.286 1 temp/derm_000092412.mzML1519 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+Na 522.286 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 522.286 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:CCMSLIB00005435596 CCMSLIB00005738623 1783 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734478 33782.2 278.184 0.98362 6 0.000274658 279.232 1 temp/skin_09_30_UB.mzML1783 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000221217 345 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734478 27958.1 53.9449 2.93552 3 0.000854492 291.086 1 temp/skin_02_90_FH.mzML345 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010133244 101 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734478 332656.0 15.2935 0.778778 6 0.000183105 235.119 1 temp/skin_01_360_OF.mzML101 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005435514 1477 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734461 83796.4 233.014 0.476512 9 0.000213623 448.306 1 temp/bld_plt2_10_30_1.mzML1477 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00013654763 1360 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734452 33618.6 213.566 1.56981 2 0.000427246 272.165 1 temp/bld_plt1_11_30_1.mzML1360 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003135932 1149 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734436 204110.0 176.604 2.8334 5 0.000518799 183.102 1 temp/skin_04_120_OF.mzML1149 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 502 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734427 43445.5 80.4387 80.9717 6 0.0136871 169.05 1 temp/skin_01_60_UB.mzML502 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135259 2804 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734408 33973.1 441.028 6.82733 2 0.00143433 210.087 1 temp/skin_07_30_FH.mzML2804 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013646089 1938 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734397 69716.7 293.888 0.41348 8 0.00012207 295.227 1 temp/skin_11_1440_UB.mzML1938 1 CCMSLIB00005883946 437 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734387 23928.6 69.4086 64.0566 3 0.0131378 205.084 1 temp/skin_09_60_UB.mzML437 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013643526 162 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734382 212502.0 23.6825 0.992952 4 0.000213623 215.139 1 temp/skin_07_480_OF.mzML162 1 CCMSLIB00010114338 2220 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734378 24754.3 343.395 0.345152 6 9.15527e-05 265.253 1 temp/skin_10_120_FH.mzML2220 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013651299 1812 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734362 176748.0 284.105 0.596733 3 0.000274658 460.27 1 temp/skin_01_30_OF.mzML1812 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005884958 176 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734362 88533.1 26.6605 85.6758 4 0.015686 183.102 1 temp/skin_04_720_OF.mzML176 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003135932 900 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734341 120069.0 136.926 3.41675 5 0.00062561 183.102 1 temp/skin_04_90_UB.mzML900 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005731255 2342 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73432 67100.3 361.407 1.3021 8 0.000366211 281.247 1 temp/skin_04_360_FH.mzML2342 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00006366412 448 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734314 33209.3 68.4046 12.8952 3 0.00375366 291.086 1 temp/skin_11_1440_UB.mzML448 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005884957 179 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734302 81950.0 26.9922 85.4258 5 0.0156403 183.102 1 temp/skin_01_0_OF.mzML179 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003136870 2573 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7343 77133.1 393.214 0.538679 8 0.000152588 283.263 1 temp/skin_11_120_UB.mzML2573 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006118423 729 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734298 198367.0 114.534 80.5204 3 0.0136108 169.05 1 temp/skin_07_60_UB.mzML729 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135932 957 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734285 77657.0 150.192 2.50006 5 0.000457764 183.101 1 temp/skin_08_0_FH.mzML957 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 682 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734282 262444.0 109.106 79.7982 3 0.0134888 169.049 1 temp/skin_08_1440_UB.mzML682 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013654436 2247 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734253 41036.9 349.129 42.2431 3 0.0140381 332.331 1 temp/skin_09_0_UB.mzML2247 1 CCMSLIB00005463897 1660 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734239 47585.8 261.033 0.25625 11 9.15527e-05 357.279 1 temp/bld_plt2_02_1440_1.mzML1660 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00003136870 2545 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734239 228230.0 390.708 0.323208 8 9.15527e-05 283.263 1 temp/skin_03_120_OF.mzML2545 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 463 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734221 266998.0 72.9854 3.25008 5 0.000595093 183.102 1 temp/skin_02_360_UB.mzML463 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2730 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73421 40142.9 427.299 7.19048 2 0.00151062 210.088 1 temp/skin_02_0_UB.mzML2730 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651299 1800 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734205 170854.0 283.431 0.596733 3 0.000274658 460.27 1 temp/bld_plt2_07_480_1.mzML1800 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005774649 2174 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734201 69701.5 339.471 0.11171 3 3.05176e-05 273.185 1 temp/skin_07_1440_UB.mzML2174 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00013651150 164 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734198 104390.0 24.3153 1.91498 3 0.000411987 215.139 1 temp/skin_10_480_OF.mzML164 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005738623 1824 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734193 75311.2 277.045 0.218582 5 6.10352e-05 279.232 1 temp/skin_03_480_OF.mzML1824 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005731255 2369 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734181 43572.3 365.245 1.19359 8 0.000335693 281.247 1 temp/skin_05_240_UB.mzML2369 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005435514 1479 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734175 65774.5 233.168 0.88495 8 0.000396729 448.306 1 temp/bld_plt1_01_0_1.mzML1479 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00005738623 2708 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734161 18035.3 428.26 0.437164 4 0.00012207 279.232 1 temp/bld_plt1_07_30_1.mzML2708 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005736064 2151 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73415 42241.1 328.235 2.38718 7 0.000671387 281.248 1 temp/skin_05_0_FH.mzML2151 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013654849 2523 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734147 55294.4 391.246 3.37976 2 0.00128174 379.238 1 temp/skin_05_1440_OF.mzML2523 1 CCMSLIB00003135259 2470 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734146 34471.1 396.315 7.84417 2 0.00164795 210.088 1 temp/bld_plt1_02_600_1.mzML2470 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010152594 2294 ccms_peak/raw_data/skin_blank_20.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734142 41823.8 339.235 0.437279 2 0.00012207 279.159 1 temp/skin_blank_20.mzML2294 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003136870 2151 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734141 100125.0 343.253 1.93925 9 0.000549316 283.264 1 temp/bld_plt2_10_30_1.mzML2151 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010145118 1574 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734122 46935.7 245.652 0.832966 2 0.000244141 293.098 1 temp/bld_plt2_01_480_1.mzML1574 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005738623 2223 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734119 112199.0 342.846 0.98362 6 0.000274658 279.232 1 temp/skin_09_480_FH.mzML2223 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005883695 1693 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734092 53934.0 262.644 89.0331 3 0.0157623 177.055 1 temp/bld_plt2_trep_10_120_T3.mzML1693 1 ASCORBATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 177.039 0.0 1.0 50-81-7 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 1.0 Positive GNPS-LIBRARY 177.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883695 CCMSLIB00010108593 299 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734075 87361.6 45.4011 2.75618 3 0.000457764 166.086 1 temp/bld_plt2_05_120_1.mzML299 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013645994 1903 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734075 23266.7 291.519 1.10086 5 0.000305176 277.217 1 temp/skin_02_720_UB.mzML1903 1 CCMSLIB00013643526 163 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734069 69492.8 24.0635 0.992952 4 0.000213623 215.139 1 temp/skin_10_90_UB.mzML163 1 CCMSLIB00000209586 1721 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734062 88549.5 261.484 1.59562 5 0.000274658 172.133 1 temp/skin_05_240_OF.mzML1721 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00000209584 1711 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734061 63222.0 262.356 1.41833 5 0.000244141 172.133 1 temp/skin_05_30_OF.mzML1711 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00003060632 1009 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734034 37473.4 154.81 0.562988 2 0.000152588 271.032 1 temp/bld_plt2_trep_09_120_T1.mzML1009 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00013642900 1621 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.734029 604563.0 247.079 5.2378 4 0.0015564 297.149 1 temp/skin_03_60_UB.mzML1621 1 CCMSLIB00005738623 2237 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73402 77892.1 343.854 1.31149 6 0.000366211 279.232 1 temp/skin_03_30_OF.mzML2237 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738688 1837 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734019 21679.2 283.703 0.218582 4 6.10352e-05 279.232 1 temp/skin_09_120_FH.mzML1837 1 Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1.0 463-40-1 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- 3.0 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:CCMSLIB00005738688 CCMSLIB00003138966 1725 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734012 110542.0 260.626 1.87277 5 0.000320435 171.102 1 temp/skin_11_30_FH.mzML1725 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003136870 2518 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.734003 134639.0 389.67 1.07736 8 0.000305176 283.263 1 temp/skin_10_360_FH.mzML2518 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000578056 1001 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733996 23459.4 155.899 79.886 4 0.013031 163.133 1 temp/bld_plt1_11_1440_1.mzML1001 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00003138468 1764 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733995 48783.9 275.808 0.25625 10 9.15527e-05 357.279 1 temp/bld_plt2_08_60_1.mzML1764 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1.0 474259 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00003139097 2484 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733958 46258.7 377.478 0.893886 5 0.000274658 307.263 1 temp/skin_11_90_FH.mzML2484 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 1.0 1783842 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- 3.0 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 CCMSLIB00003138556 2377 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733955 27044.3 365.492 3.04882 2 0.000915527 300.29 1 temp/skin_09_360_OF.mzML2377 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00005726321 1371 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733948 139415.0 211.018 0.821985 3 0.000137329 167.07 1 temp/skin_04_360_FH.mzML1371 1 Massbank:UF423301 Ethylparaben|4-Hydroxybenzoate-ethyl ESI Hybrid FT Isolated Massbank Massbank M+H 167.07 0.0 1.0 121-58-4 CCOC(=O)C1=CC=C(O)C=C1 1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 Positive MASSBANK 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726321 CCMSLIB00013643816 1675 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73394 48637.7 253.917 4.01614 7 0.00112915 281.154 1 temp/skin_09_360_FH.mzML1675 1 CCMSLIB00005435780 294 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733902 36564.6 45.7325 3.00256 3 0.000946045 315.08 1 temp/bld_plt1_11_480_1.mzML294 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010132843 1626 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733881 154464.0 259.048 0.441963 11 0.000183105 414.3 1 temp/bld_plt2_03_30_1.mzML1626 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00010140010 1409 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733867 41050.1 222.06 0.111341 4 3.05176e-05 274.092 1 temp/bld_plt1_10_360_1.mzML1409 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00003135932 1769 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733864 69206.3 269.121 4.2501 6 0.000778198 183.102 1 temp/skin_03_720_OF.mzML1769 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006366743 352 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733842 18708.2 54.1237 12.5807 2 0.00366211 291.086 1 temp/skin_05_1440_OF.mzML352 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005436240 106 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733835 102417.0 15.6493 0.919443 2 0.000335693 365.105 1 temp/skin_11_30_UB.mzML106 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010111615 183 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733833 42752.2 27.2889 0.592175 5 0.00012207 206.139 1 temp/skin_01_720_OF.mzML183 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00013651299 1855 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733817 159819.0 284.225 0.331518 3 0.000152588 460.27 1 temp/skin_05_360_OF.mzML1855 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013643520 1294 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733817 164072.0 199.729 10.0988 3 0.00302124 299.165 1 temp/skin_07_720_UB.mzML1294 1 CCMSLIB00013643526 162 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73381 109764.0 23.7873 1.77313 4 0.00038147 215.139 1 temp/skin_11_720_UB.mzML162 1 CCMSLIB00013647550 2208 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733807 71739.0 346.128 2.29572 3 0.000762939 332.332 1 temp/bld_plt2_trep_09_120_T3.mzML2208 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00013643520 1286 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733793 159735.0 199.593 11.7309 3 0.00350952 299.164 1 temp/skin_08_240_FH.mzML1286 1 CCMSLIB00005883946 448 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733791 17118.4 70.1928 64.4286 3 0.0132141 205.084 1 temp/skin_04_480_OF.mzML448 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013645344 1533 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733781 65527.7 237.325 83.4103 5 0.0151062 181.122 1 temp/skin_10_720_OF.mzML1533 1 CCMSLIB00013647483 1981 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733781 34332.3 313.924 2.99773 7 0.00088501 295.227 1 temp/bld_plt2_05_120_1.mzML1981 1 CCMSLIB00013651150 159 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733744 195479.0 23.3484 2.48238 3 0.000534058 215.139 1 temp/skin_05_30_FH.mzML159 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013642900 1594 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733742 173384.0 248.824 4.92969 2 0.00146484 297.149 1 temp/skin_07_1440_FH.mzML1594 1 CCMSLIB00013651150 156 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733702 184950.0 23.2794 2.34053 3 0.00050354 215.139 1 temp/skin_08_30_FH.mzML156 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003139097 2401 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733685 30881.2 372.453 1.09253 4 0.000335693 307.263 1 temp/skin_10_600_OF.mzML2401 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 1.0 1783842 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- 3.0 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 CCMSLIB00003135932 1358 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733676 107068.0 208.427 3.25008 5 0.000595093 183.102 1 temp/skin_05_1440_UB.mzML1358 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 1879 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733674 51446.7 292.269 2.7127 5 0.000762939 281.248 1 temp/skin_08_60_FH.mzML1879 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005736064 2585 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733669 32646.1 399.771 1.08508 7 0.000305176 281.247 1 temp/skin_02_0_OF.mzML2585 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00013643520 1288 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733657 163719.0 199.479 11.3229 3 0.00338745 299.165 1 temp/skin_10_90_FH.mzML1288 1 CCMSLIB00006679960 2206 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733622 100707.0 343.819 0.430943 10 0.00012207 283.263 1 temp/skin_10_60_UB.mzML2206 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003135932 1340 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733608 69285.6 207.907 3.58342 5 0.000656128 183.102 1 temp/skin_07_480_UB.mzML1340 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1317 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733604 178430.0 200.113 12.445 3 0.00372314 299.164 1 temp/skin_03_1440_FH.mzML1317 1 CCMSLIB00013655185 960 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733602 45558.5 147.153 1.67049 6 0.000457764 274.03 1 temp/bld_plt1_02_90_1.mzML960 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005464123 621 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733595 280548.0 96.9619 79.9787 5 0.0135193 169.05 1 temp/skin_05_60_OF.mzML621 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135932 2022 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733588 44905.6 307.356 3.08341 6 0.000564575 183.102 1 temp/skin_11_120_UB.mzML2022 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567923 2810 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733585 173679.0 448.663 3.36375 10 0.000946045 281.248 1 temp/bld_plt2_10_720_1.mzML2810 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005738623 2254 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733572 209905.0 342.992 0.327873 6 9.15527e-05 279.232 1 temp/skin_11_0_OF.mzML2254 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651150 166 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733559 124889.0 24.546 1.7022 3 0.000366211 215.139 1 temp/skin_11_240_OF.mzML166 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006118423 702 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733552 269875.0 110.27 80.4301 3 0.0135956 169.05 1 temp/skin_09_480_OF.mzML702 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135932 453 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73355 276618.0 71.2796 3.25008 5 0.000595093 183.102 1 temp/skin_01_240_OF.mzML453 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 2366 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733523 65284.3 365.166 1.73613 7 0.000488281 281.247 1 temp/skin_04_240_UB.mzML2366 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013655151 540 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733522 27945.1 83.1685 3.24528 5 0.000762939 235.093 1 temp/bld_plt1_05_600_1.mzML540 1 CCMSLIB00013649211 1573 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733519 82606.3 240.703 0.758212 5 0.000137329 181.122 1 temp/skin_03_240_UB.mzML1573 1 CCMSLIB00013646104 2066 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733509 56957.0 317.193 13.4225 9 0.00415039 309.206 1 temp/skin_04_480_UB.mzML2066 1 CCMSLIB00006581639 2171 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733507 52738.0 343.301 1.61604 9 0.000457764 283.263 1 temp/bld_plt1_11_1440_1.mzML2171 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00013643520 1191 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733506 229497.0 181.386 12.649 4 0.00378418 299.164 1 temp/skin_03_0_UB.mzML1191 1 CCMSLIB00013643520 1322 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733502 196655.0 200.144 10.7109 3 0.00320435 299.165 1 temp/skin_11_240_OF.mzML1322 1 CCMSLIB00006675448 373 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733494 41074.9 58.5831 0.298324 3 0.00012207 409.187 1 temp/bld_plt1_03_90_1.mzML373 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00003134570 545 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733476 48795.1 85.6466 23.753 4 0.00392151 165.091 1 temp/skin_02_720_OF.mzML545 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00000567923 1901 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733443 60794.0 291.977 1.73613 7 0.000488281 281.247 1 temp/skin_09_0_FH.mzML1901 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005738623 1797 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733439 27853.1 276.222 0.218582 4 6.10352e-05 279.232 1 temp/skin_05_90_OF.mzML1797 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 897 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733427 118205.0 137.766 2.91674 5 0.000534058 183.102 1 temp/skin_09_720_OF.mzML897 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136918 1786 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733402 43400.6 276.238 1.38646 3 0.000396729 286.144 1 temp/skin_04_240_OF.mzML1786 1 Spectral Match to Piperine from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H 286.144 285.137 1.0 94622 C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 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+ 3.0 Positive GNPS-NIST14-MATCHES 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136918 CCMSLIB00013647437 2166 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733396 169562.0 335.451 2.0674 9 0.000610352 295.227 1 temp/skin_07_360_FH.mzML2166 1 CCMSLIB00013643520 1141 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733394 233710.0 181.173 12.139 4 0.00363159 299.164 1 temp/skin_08_30_UB.mzML1141 1 CCMSLIB00005464123 607 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733355 288695.0 92.9973 80.5204 5 0.0136108 169.05 1 temp/skin_11_120_FH.mzML607 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013643520 1175 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733355 484859.0 181.257 12.955 3 0.00387573 299.164 1 temp/skin_04_360_FH.mzML1175 1 CCMSLIB00003136870 2502 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733338 104943.0 389.744 1.07736 8 0.000305176 283.263 1 temp/skin_07_360_FH.mzML2502 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013651299 1884 ccms_peak/raw_data/skin_blank_30.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733334 124576.0 281.898 0.0 3 0.0 460.27 1 temp/skin_blank_30.mzML1884 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013643520 1164 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733286 290954.0 181.13 12.853 3 0.00384521 299.164 1 temp/skin_08_360_UB.mzML1164 1 CCMSLIB00013655151 315 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733273 26982.8 48.8669 3.05056 4 0.000717163 235.093 1 temp/bld_plt2_01_1440_1.mzML315 1 CCMSLIB00006679626 260 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73325 53308.8 39.4703 2.10673 4 0.00038147 181.072 1 temp/skin_11_60_OF.mzML260 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA037224 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679626 CCMSLIB00013655185 952 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733233 35036.8 147.315 2.45005 5 0.000671387 274.031 1 temp/bld_plt1_05_1440_1.mzML952 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013655185 962 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733231 41772.8 147.091 3.00688 5 0.000823975 274.031 1 temp/bld_plt2_11_360_1.mzML962 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013647183 1429 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733226 41039.1 224.747 1.47086 7 0.000457764 311.222 1 temp/bld_plt2_03_720_1.mzML1429 1 CCMSLIB00005738623 2214 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733211 108331.0 342.448 0.437164 5 0.00012207 279.232 1 temp/skin_10_120_FH.mzML2214 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651299 1862 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733207 279276.0 284.034 0.663037 4 0.000305176 460.27 1 temp/skin_03_60_UB.mzML1862 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013651299 1902 ccms_peak/raw_data/skin_blank_14.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733207 167193.0 281.305 0.265215 4 0.00012207 460.27 1 temp/skin_blank_14.mzML1902 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135932 465 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733162 273260.0 73.262 3.50009 5 0.000640869 183.102 1 temp/skin_02_360_OF.mzML465 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 854 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733149 100801.0 133.969 3.41675 5 0.00062561 183.102 1 temp/skin_08_360_UB.mzML854 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1817 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73314 189139.0 285.097 0.663037 3 0.000305176 460.27 1 temp/bld_plt2_03_60_1.mzML1817 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010108593 296 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733135 94671.9 46.3264 2.20495 3 0.000366211 166.086 1 temp/bld_plt2_04_720_1.mzML296 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013655151 419 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733131 37789.1 64.7549 2.46641 4 0.000579834 235.093 1 temp/bld_plt1_05_480_1.mzML419 1 CCMSLIB00013651150 161 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73312 106499.0 24.0968 2.19868 3 0.000473022 215.139 1 temp/skin_09_0_UB.mzML161 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005464034 155 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733096 38636.0 22.8105 1.60559 6 0.000244141 152.057 1 temp/skin_11_60_FH.mzML155 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00003138468 1838 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733082 51537.8 287.692 0.341667 9 0.00012207 357.279 1 temp/derm_000092451.mzML1838 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1.0 474259 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00003136870 2548 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733078 214349.0 390.537 0.538679 8 0.000152588 283.263 1 temp/skin_03_600_OF.mzML2548 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135259 2821 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733064 43260.5 433.459 7.19048 2 0.00151062 210.088 1 temp/skin_11_240_OF.mzML2821 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013645344 1555 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733062 85347.3 237.169 83.7473 5 0.0151672 181.122 1 temp/skin_11_0_UB.mzML1555 1 CCMSLIB00005435812 724 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733061 19284.6 111.364 4.22363 2 0.000823975 195.088 1 temp/bld_plt1_05_240_1.mzML724 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00006366412 327 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733058 25830.9 49.2535 12.371 3 0.00360107 291.086 1 temp/skin_04_600_UB.mzML327 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013651275 1583 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733057 41082.7 243.596 2.69587 5 0.000488281 181.122 1 temp/skin_09_720_FH.mzML1583 1 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733056 72913.3 16.3986 1.58813 2 0.000579834 365.106 1 temp/skin_03_60_OF.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005738636 221 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733053 20549.5 34.7106 0.415926 3 9.15527e-05 220.118 1 temp/bld_plt1_09_1440_1.mzML221 1 Massbank:RP012301 Pantothenic acid|D-pantothenic acid|3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid ESI qTof Isolated Massbank Massbank M+H 220.118 0.0 1.0 61-67-6 CC(C)(CO)C(O)C(=O)NCCC(O)=O 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) 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00005738636 CCMSLIB00013643520 1311 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.733022 182362.0 199.811 12.853 3 0.00384521 299.164 1 temp/skin_03_600_UB.mzML1311 1 CCMSLIB00005464123 674 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733017 266640.0 105.764 80.7912 5 0.0136566 169.05 1 temp/skin_07_480_OF.mzML674 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003139097 2522 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.733017 69486.4 401.592 1.58913 4 0.000488281 307.263 1 temp/bld_plt2_08_0_1.mzML2522 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 1.0 1783842 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- 3.0 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 CCMSLIB00005738623 1818 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73301 69188.3 276.445 0.765038 4 0.000213623 279.232 1 temp/skin_11_720_UB.mzML1818 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 601 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732999 246730.0 92.6007 80.1593 5 0.0135498 169.05 1 temp/skin_04_120_OF.mzML601 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010132844 1625 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732989 92491.8 257.275 0.736605 10 0.000305176 414.301 1 temp/bld_plt2_10_720_1.mzML1625 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00005435780 295 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732975 30271.3 46.1664 2.61514 3 0.000823975 315.08 1 temp/bld_plt1_04_600_1.mzML295 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135932 464 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73296 249268.0 73.0791 3.16674 5 0.000579834 183.102 1 temp/skin_01_360_FH.mzML464 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 461 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73296 278170.0 72.4146 3.58342 5 0.000656128 183.102 1 temp/skin_01_720_OF.mzML461 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1906 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732925 164137.0 284.666 0.0663037 3 3.05176e-05 460.27 1 temp/bld_plt2_trep_07_120_T1.mzML1906 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005738623 2541 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732922 42129.2 404.31 1.53008 6 0.000427246 279.232 1 temp/bld_plt2_02_360_1.mzML2541 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010149160 2097 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732907 75100.4 325.527 0.203292 6 0.00012207 600.468 1 temp/skin_09_0_UB.mzML2097 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013651150 159 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732888 155430.0 23.6099 1.91498 3 0.000411987 215.139 1 temp/skin_10_60_FH.mzML159 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135259 2829 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732888 36710.4 433.19 6.02839 2 0.00126648 210.087 1 temp/skin_11_90_FH.mzML2829 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651299 1810 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732865 249642.0 283.953 0.0663037 3 3.05176e-05 460.27 1 temp/bld_plt2_09_30_1.mzML1810 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006118423 705 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732856 697541.0 112.049 80.1593 2 0.0135498 169.05 1 temp/skin_05_240_FH.mzML705 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013655151 333 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732852 24057.0 51.4777 2.14189 5 0.00050354 235.092 1 temp/bld_plt2_02_1440_1.mzML333 1 CCMSLIB00013650598 1694 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732847 55547.5 259.435 1.10394 8 0.000244141 221.154 1 temp/skin_05_360_OF.mzML1694 1 CCMSLIB00000223091 491 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732833 32835.9 74.6637 2.83068 4 0.000823975 291.086 1 temp/skin_11_120_OF.mzML491 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00013651150 160 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732809 153892.0 23.5382 1.56035 3 0.000335693 215.139 1 temp/skin_05_0_UB.mzML160 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135932 900 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732809 130639.0 137.331 3.00007 5 0.000549316 183.102 1 temp/skin_05_90_UB.mzML900 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651150 161 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732798 92330.1 24.1568 2.12775 3 0.000457764 215.139 1 temp/skin_09_90_UB.mzML161 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003134780 2418 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732782 61885.3 384.44 3.70756 9 0.0012207 329.248 1 temp/bld_plt2_01_240_1.mzML2418 1 Spectral Match to cis-4,7,10,13,16,19-Docosahexaenoic acid from NIST14 ESI HCD Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 329.247 0.0 1.0 6217545 3.0 Positive GNPS-NIST14-MATCHES 329.247 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134780 CCMSLIB00013655185 965 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732748 32106.9 145.486 1.78185 6 0.000488281 274.03 1 temp/derm_000092372.mzML965 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005884958 891 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732744 116611.0 141.635 86.5092 4 0.0158386 183.102 1 temp/skin_02_30_OF.mzML891 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00013643520 1301 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732738 231797.0 200.026 11.6289 3 0.003479 299.164 1 temp/skin_01_360_OF.mzML1301 1 CCMSLIB00003135259 2656 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732734 33219.6 423.903 7.6989 2 0.00161743 210.088 1 temp/bld_plt1_05_600_1.mzML2656 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 2206 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732728 146843.0 343.426 0.109291 8 3.05176e-05 279.232 1 temp/skin_05_480_OF.mzML2206 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010132843 1648 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732697 418726.0 257.785 0.0 10 0.0 414.3 1 temp/bld_plt2_01_480_1.mzML1648 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00013646089 1897 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732696 37055.0 293.282 0.10337 7 3.05176e-05 295.227 1 temp/skin_10_240_FH.mzML1897 1 CCMSLIB00003135259 2819 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732693 29248.7 437.472 6.89996 2 0.00144958 210.087 1 temp/skin_05_600_FH.mzML2819 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1797 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732674 40324.3 273.314 4.16677 5 0.000762939 183.102 1 temp/skin_09_600_FH.mzML1797 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000221670 221 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732663 44542.1 33.3516 87.3401 3 0.0153809 176.118 1 temp/skin_10_90_UB.mzML221 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00005738623 2062 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732642 53312.2 321.573 0.327873 4 9.15527e-05 279.232 1 temp/skin_10_60_UB.mzML2062 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 412 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732639 41705.6 61.6293 1.35357 3 0.000396729 293.098 1 temp/bld_plt2_trep_07_120_T1.mzML412 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1523 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732637 102532.0 232.993 3.16674 6 0.000579834 183.102 1 temp/skin_05_480_UB.mzML1523 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651272 1900 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732631 53586.1 293.776 0.476279 3 0.00012207 256.3 1 temp/skin_10_480_FH.mzML1900 1 CCMSLIB00006363238 763 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732627 66915.6 119.678 11.7321 2 0.00228882 195.088 1 temp/skin_07_360_FH.mzML763 1 Caffeine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 195.09 194.08 1.0 O=C1C2=C(N=CN2C)N(C(=O)N1C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1.0 Positive BMDMS-NP 195.09 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:CCMSLIB00006363238 CCMSLIB00013654623 1082 ccms_peak/raw_data/skin_blank_14.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732611 39927.4 158.926 3.0617 5 0.000915527 299.027 1 temp/skin_blank_14.mzML1082 1 CCMSLIB00000209584 955 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732601 124995.0 151.264 0.886453 5 0.000152588 172.133 1 temp/skin_02_480_FH.mzML955 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00003136870 2518 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7326 176074.0 391.612 0.754151 8 0.000213623 283.263 1 temp/skin_05_60_OF.mzML2518 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005884958 636 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732593 106396.0 101.465 85.8425 4 0.0157166 183.102 1 temp/skin_02_0_UB.mzML636 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003135932 1341 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732582 70383.0 207.587 3.83343 5 0.000701904 183.102 1 temp/skin_10_240_FH.mzML1341 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 970 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732572 103465.0 151.231 2.75007 5 0.00050354 183.102 1 temp/skin_05_60_OF.mzML970 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2544 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73257 21669.9 405.229 0.109291 4 3.05176e-05 279.232 1 temp/bld_plt1_11_30_1.mzML2544 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000567955 1875 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732569 65118.3 290.973 1.95315 6 0.000549316 281.248 1 temp/skin_07_480_OF.mzML1875 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643520 1303 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73256 213647.0 199.686 13.057 4 0.00390625 299.164 1 temp/skin_03_60_FH.mzML1303 1 CCMSLIB00013655185 953 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732555 37391.8 146.464 2.67278 6 0.000732422 274.031 1 temp/bld_plt1_05_240_1.mzML953 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135932 927 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732551 90046.6 144.91 2.5834 5 0.000473022 183.101 1 temp/skin_01_90_FH.mzML927 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136439 136 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732547 34089.0 19.799 0.0 5 0.0 325.113 1 temp/skin_04_90_FH.mzML136 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI qTof Isolated Data from PC Dorrestein Data deposited by daniel M+H-H2O 325.113 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 325.113 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:CCMSLIB00003136439 CCMSLIB00013655151 514 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732544 27845.4 79.7374 3.05056 5 0.000717163 235.093 1 temp/bld_plt1_10_60_1.mzML514 1 CCMSLIB00000221371 103 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732541 622614.0 15.1712 4.06595 4 0.000610352 150.112 1 temp/skin_03_1440_FH.mzML103 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005738623 2210 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732531 154539.0 343.872 1.2022 7 0.000335693 279.232 1 temp/skin_04_30_OF.mzML2210 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654623 1021 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732531 36540.3 160.247 3.26581 5 0.000976562 299.027 1 temp/bld_plt1_09_60_1.mzML1021 1 CCMSLIB00013643520 1308 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73251 164065.0 199.443 11.4249 3 0.00341797 299.165 1 temp/skin_09_0_FH.mzML1308 1 CCMSLIB00003134570 583 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7325 102406.0 90.1087 24.8621 4 0.00410461 165.091 1 temp/skin_09_90_FH.mzML583 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013651150 161 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732498 81558.9 24.0609 2.76608 3 0.000595093 215.139 1 temp/skin_07_60_FH.mzML161 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013642900 1597 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732491 324296.0 246.462 5.4432 2 0.00161743 297.149 1 temp/skin_05_1440_OF.mzML1597 1 CCMSLIB00013642900 1613 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732427 281284.0 249.139 4.92969 2 0.00146484 297.149 1 temp/skin_08_90_OF.mzML1613 1 CCMSLIB00006118423 704 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73242 204245.0 111.768 79.6177 3 0.0134583 169.049 1 temp/skin_01_360_OF.mzML704 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006410431 844 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732414 20822.4 129.524 9.93319 2 0.00193787 195.088 1 temp/bld_plt2_09_0_1.mzML844 1 1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 195.09 194.08 1.0 O=C1C2=C(N=CN2C)N(C(=O)N1C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1.0 Positive BMDMS-NP 195.09 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:CCMSLIB00006410431 CCMSLIB00006679126 1174 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732396 96678.8 183.107 0.27728 3 4.57764e-05 165.091 1 temp/skin_02_480_OF.mzML1174 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00013646089 1956 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732392 50132.9 299.159 0.51685 7 0.000152588 295.227 1 temp/skin_05_480_UB.mzML1956 1 CCMSLIB00010133244 111 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732392 264754.0 16.6196 0.843676 6 0.000198364 235.119 1 temp/skin_08_360_FH.mzML111 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00000578056 1032 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732382 33469.4 158.126 79.6054 4 0.0129852 163.133 1 temp/bld_plt1_09_360_1.mzML1032 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00006553938 2346 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732374 30713.2 369.475 7.70399 4 0.00216675 281.248 1 temp/bld_plt2_05_360_1.mzML2346 1 linoleic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 281.25 280.24 1.0 O=C(O)CCCCCCCC=CCC=CCCCCC InChI=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) 1.0 Positive BMDMS-NP 281.25 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-UHFFFAOYSA-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:CCMSLIB00006553938 CCMSLIB00013655185 972 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732368 37718.2 145.376 2.22732 6 0.000610352 274.031 1 temp/derm_000092424.mzML972 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003134570 519 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732342 88139.3 83.0763 23.6606 4 0.00390625 165.091 1 temp/skin_01_60_UB.mzML519 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005738623 2188 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732341 263725.0 341.302 0.109291 6 3.05176e-05 279.232 1 temp/skin_01_1440_UB.mzML2188 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005884957 272 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732341 101954.0 41.471 76.8415 5 0.0140686 183.1 1 temp/skin_09_480_FH.mzML272 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651150 180 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732317 81381.9 27.1453 2.76608 3 0.000595093 215.139 1 temp/skin_01_360_UB.mzML180 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00010139970 1497 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732315 45164.4 233.661 0.822587 6 0.000396729 482.294 1 temp/derm_000092385.mzML1497 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 482.293 499.297 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" BHTRKEVKTKCXOH-LBSADWJPSA-N 3.0 Positive MCE-DRUG 482.293 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:CCMSLIB00010139970 CCMSLIB00006118423 729 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732315 479068.0 113.687 80.069 3 0.0135345 169.05 1 temp/skin_03_240_FH.mzML729 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005883695 1683 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732313 62403.6 263.09 89.1193 3 0.0157776 177.055 1 temp/bld_plt2_10_240_1.mzML1683 1 ASCORBATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 177.039 0.0 1.0 50-81-7 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 1.0 Positive GNPS-LIBRARY 177.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883695 CCMSLIB00003135932 1804 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732277 50080.2 282.749 4.41677 6 0.000808716 183.102 1 temp/skin_01_600_FH.mzML1804 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884957 264 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732258 86358.2 39.884 74.9246 4 0.0137177 183.1 1 temp/skin_09_90_FH.mzML264 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010151338 2456 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732243 56765.1 380.191 1.99245 3 0.000793457 398.233 1 temp/skin_07_720_UB.mzML2456 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00003135259 3077 ccms_peak/raw_data/skin_blank_21.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732216 25763.1 460.651 6.60944 2 0.00138855 210.087 1 temp/skin_blank_21.mzML3077 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005464034 153 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732193 39728.9 22.3834 1.30454 5 0.000198364 152.057 1 temp/skin_10_120_FH.mzML153 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00005884958 352 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732167 98643.2 54.1257 72.591 4 0.0132904 183.099 1 temp/skin_08_720_FH.mzML352 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00005464484 735 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732165 21348.9 113.1 0.0782149 2 1.52588e-05 195.088 1 temp/bld_plt1_07_240_1.mzML735 1 CAFFEINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 195.088 194.08 1.0 58-08-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464484 CCMSLIB00005733471 2413 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732157 37105.8 370.717 1.51911 5 0.000427246 281.247 1 temp/skin_04_90_UB.mzML2413 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00005738623 2734 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732131 22962.1 437.492 0.0 5 0.0 279.232 1 temp/bld_plt1_11_600_1.mzML2734 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 446 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732117 307091.0 69.3254 3.00007 5 0.000549316 183.102 1 temp/skin_08_720_FH.mzML446 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1841 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732114 253511.0 283.548 0.663037 3 0.000305176 460.27 1 temp/skin_08_600_FH.mzML1841 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005738623 2190 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732107 118731.0 342.723 0.546456 7 0.000152588 279.232 1 temp/skin_08_240_OF.mzML2190 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1668 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732101 62247.1 254.877 3.58197 7 0.00100708 281.154 1 temp/skin_11_60_UB.mzML1668 1 CCMSLIB00005774649 2171 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732098 71898.9 338.699 0.781972 3 0.000213623 273.185 1 temp/skin_02_120_UB.mzML2171 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00013651275 1525 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732097 27803.2 236.359 2.86436 4 0.000518799 181.122 1 temp/skin_04_0_FH.mzML1525 1 CCMSLIB00000567955 1938 ccms_peak/raw_data/derm_000092381.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732082 26040.8 302.09 2.17016 5 0.000610352 281.248 1 temp/derm_000092381.mzML1938 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003138556 2392 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.732081 40388.0 366.077 2.2358 3 0.000671387 300.29 1 temp/skin_03_90_FH.mzML2392 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00013645994 1644 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732037 19508.7 252.927 0.660515 5 0.000183105 277.217 1 temp/skin_03_720_FH.mzML1644 1 CCMSLIB00000577901 259 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73201 182572.0 39.8683 22.1408 2 0.00367737 166.086 1 temp/bld_plt1_02_60_1.mzML259 1 L-PHENYLALANINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 166.09 165.079 0.0 63-91-2 6140 c1(C[C@@H](C(=O)O)N)ccccc1 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 1.0 Positive GNPS-EMBL-MCF 166.09 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:CCMSLIB00000577901 CCMSLIB00013654623 1028 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.732002 40914.6 159.417 3.36787 5 0.00100708 299.027 1 temp/bld_plt1_10_120_1.mzML1028 1 CCMSLIB00005774649 2231 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731989 56788.9 340.718 0.670262 2 0.000183105 273.185 1 temp/skin_03_600_OF.mzML2231 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00005738623 1852 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731978 46722.9 285.144 1.09291 5 0.000305176 279.232 1 temp/skin_05_120_UB.mzML1852 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000209584 969 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731948 197297.0 149.696 1.41833 5 0.000244141 172.133 1 temp/skin_08_600_FH.mzML969 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00006118423 717 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731944 410130.0 111.346 79.9787 3 0.0135193 169.05 1 temp/skin_04_240_UB.mzML717 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003136870 2673 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731943 47705.5 415.177 1.61604 8 0.000457764 283.263 1 temp/skin_02_240_OF.mzML2673 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1356 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73194 88228.0 208.192 2.8334 5 0.000518799 183.102 1 temp/skin_11_360_FH.mzML1356 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010148019 1907 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731912 38653.5 294.486 0.304881 5 9.15527e-05 300.29 1 temp/skin_07_720_OF.mzML1907 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00010145215 1318 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731907 296534.0 206.889 0.35465 13 0.000183105 516.299 1 temp/derm_000092451.mzML1318 1 TAUROCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 516.299 515.292 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" WBWWGRHZICKQGZ-HZAMXZRMSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010145215 CCMSLIB00003138572 2415 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731904 19089.1 375.585 9.72785 2 0.00296021 304.299 1 temp/derm_000092449.mzML2415 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.302 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138572 CCMSLIB00006675448 404 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7319 32253.2 62.1417 0.149162 2 6.10352e-05 409.187 1 temp/bld_plt1_08_240_1.mzML404 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00006581638 2501 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731899 27341.7 388.713 0.765038 7 0.000213623 279.232 1 temp/skin_10_30_FH.mzML2501 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00005738623 2216 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731882 103327.0 344.008 0.109291 7 3.05176e-05 279.232 1 temp/skin_08_480_FH.mzML2216 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005883946 442 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731863 20223.6 68.0905 64.7262 3 0.0132751 205.084 1 temp/skin_03_30_OF.mzML442 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00005738623 1781 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731857 52304.9 277.512 0.546456 6 0.000152588 279.232 1 temp/skin_07_1440_FH.mzML1781 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1171 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731851 320877.0 176.726 2.8334 5 0.000518799 183.102 1 temp/skin_11_1440_UB.mzML1171 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679960 2500 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731846 95393.3 388.649 1.40057 9 0.000396729 283.263 1 temp/skin_10_90_FH.mzML2500 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00006675278 151 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731833 75384.7 22.2501 2.12016 2 0.000549316 259.093 1 temp/skin_04_120_OF.mzML151 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00004694538 447 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73181 26726.6 69.4031 63.759 3 0.0130768 205.084 1 temp/skin_05_60_FH.mzML447 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00013651150 163 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.731804 49559.9 24.1542 1.9859 3 0.000427246 215.139 1 temp/skin_07_90_UB.mzML163 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005464123 670 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731788 285630.0 104.096 80.6106 5 0.0136261 169.05 1 temp/skin_07_360_OF.mzML670 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010149160 2128 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731782 54797.9 330.505 2.03292 5 0.0012207 600.469 1 temp/skin_01_480_FH.mzML2128 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003136870 2522 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731778 164939.0 392.675 0.430943 9 0.00012207 283.263 1 temp/skin_03_0_OF.mzML2522 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013655185 963 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.731752 39062.6 147.391 2.56141 6 0.000701904 274.031 1 temp/bld_plt2_10_90_1.mzML963 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00010102043 385 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731749 18015.8 60.1128 0.268784 3 6.10352e-05 227.079 1 temp/bld_plt1_11_1440_1.mzML385 1 tryptophan CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 227.079 204.09 1.0 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 Positive BERKELEY-LAB 227.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00010102043 CCMSLIB00013651275 1560 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73174 51326.7 237.496 2.10615 4 0.00038147 181.122 1 temp/skin_03_600_UB.mzML1560 1 CCMSLIB00013643520 1317 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73174 248880.0 198.823 10.8129 3 0.00323486 299.165 1 temp/skin_11_240_FH.mzML1317 1 CCMSLIB00010132844 1662 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731735 552555.0 259.147 0.368303 10 0.000152588 414.3 1 temp/bld_plt1_01_720_1.mzML1662 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00013654502 313 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73173 25536.4 48.4407 2.92075 5 0.000686646 235.093 1 temp/bld_plt2_trep_07_120_T2.mzML313 1 CCMSLIB00006679595 409 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731702 29100.0 63.8516 1.0955 2 0.000198364 181.072 1 temp/bld_plt2_trep_07_120_T2.mzML409 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00003135932 1875 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731689 37376.4 289.123 3.58342 5 0.000656128 183.102 1 temp/skin_05_30_FH.mzML1875 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000424785 403 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731674 25534.6 62.6124 6.91011 2 0.00125122 181.072 1 temp/bld_plt2_07_90_1.mzML403 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00000209584 971 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731668 141365.0 151.507 0.797808 5 0.000137329 172.133 1 temp/skin_08_90_OF.mzML971 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00006679595 411 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731652 23608.4 63.2741 0.926961 2 0.000167847 181.072 1 temp/bld_plt1_trep_07_120_T3.mzML411 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00013643526 155 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.731641 104523.0 22.8535 0.922027 4 0.000198364 215.139 1 temp/skin_08_60_FH.mzML155 1 CCMSLIB00006679960 2494 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731638 285986.0 388.876 0.323208 9 9.15527e-05 283.263 1 temp/skin_04_1440_OF.mzML2494 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010125664 2231 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73162 53095.9 344.259 2.30102 8 0.000610352 265.252 1 temp/skin_04_240_UB.mzML2231 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00006118423 704 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731596 341261.0 112.72 79.4371 2 0.0134277 169.049 1 temp/skin_01_0_UB.mzML704 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006118423 722 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73157 371067.0 112.912 80.069 3 0.0135345 169.05 1 temp/skin_10_600_FH.mzML722 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013642900 1608 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.731566 392949.0 247.069 6.05941 2 0.00180054 297.149 1 temp/skin_05_720_UB.mzML1608 1 CCMSLIB00006118423 712 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731561 459898.0 113.515 80.7009 3 0.0136414 169.05 1 temp/skin_10_90_UB.mzML712 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006118423 680 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731541 183015.0 107.685 80.7912 2 0.0136566 169.05 1 temp/skin_02_120_FH.mzML680 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013643520 1287 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.731512 192841.0 200.37 12.139 3 0.00363159 299.164 1 temp/skin_01_720_UB.mzML1287 1 CCMSLIB00003136870 2497 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731487 87210.0 389.55 0.646415 7 0.000183105 283.263 1 temp/skin_02_30_OF.mzML2497 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010149160 2179 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73148 60669.1 330.199 1.11811 5 0.000671387 600.467 1 temp/skin_03_1440_UB.mzML2179 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013651299 1843 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.731466 89029.6 285.005 0.464126 3 0.000213623 460.27 1 temp/bld_plt2_05_90_1.mzML1843 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731421 133458.0 16.3585 2.42399 2 0.00088501 365.106 1 temp/skin_04_720_FH.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135932 469 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731414 164484.0 73.7231 2.8334 4 0.000518799 183.102 1 temp/skin_01_90_UB.mzML469 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642738 2230 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73141 65247.2 345.816 3.03036 4 0.00100708 332.331 1 temp/skin_10_720_OF.mzML2230 1 CCMSLIB00003135932 1958 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73137 37176.4 304.532 4.16677 5 0.000762939 183.102 1 temp/skin_08_120_UB.mzML1958 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005733471 2401 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731364 19449.6 365.793 1.51911 4 0.000427246 281.247 1 temp/skin_11_0_OF.mzML2401 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00003135259 2601 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73132 39737.2 412.543 8.06206 2 0.00169373 210.088 1 temp/bld_plt2_11_360_1.mzML2601 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651272 2074 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.731301 25265.5 317.724 0.357209 3 9.15527e-05 256.3 1 temp/skin_10_360_FH.mzML2074 1 CCMSLIB00005738623 2229 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731296 141979.0 343.959 0.109291 6 3.05176e-05 279.232 1 temp/skin_10_720_UB.mzML2229 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679126 1201 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731287 134543.0 182.429 0.462133 3 7.62939e-05 165.091 1 temp/skin_11_0_OF.mzML1201 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00000205903 152 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731265 29708.0 22.5412 0.316532 4 7.62939e-05 241.031 1 temp/bld_plt2_03_1440_1.mzML152 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00010147050 2291 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731261 82035.8 346.825 0.107331 2 3.05176e-05 284.331 1 temp/skin_11_90_FH.mzML2291 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00000209584 1715 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731259 91131.9 262.024 1.50697 5 0.000259399 172.133 1 temp/skin_03_90_OF.mzML1715 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00006118423 719 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731259 488029.0 107.458 80.9717 2 0.0136871 169.05 1 temp/skin_11_480_UB.mzML719 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003139384 136 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731255 139689.0 20.0887 1.69459 7 0.000335693 198.097 1 temp/skin_03_30_UB.mzML136 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00003138966 1570 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731251 131031.0 243.047 2.40785 5 0.000411987 171.102 1 temp/skin_02_480_UB.mzML1570 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135259 2472 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731249 28037.1 395.074 7.48101 2 0.00157166 210.088 1 temp/bld_plt1_04_240_1.mzML2472 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010114338 2487 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731238 21891.7 389.194 2.07092 6 0.000549316 265.252 1 temp/skin_02_90_FH.mzML2487 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135932 912 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731236 139521.0 138.979 2.91674 5 0.000534058 183.102 1 temp/skin_11_30_UB.mzML912 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651150 156 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.731231 165577.0 23.1416 1.84405 3 0.000396729 215.139 1 temp/skin_08_1440_FH.mzML156 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00010108593 307 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731202 62805.9 47.907 1.83746 3 0.000305176 166.086 1 temp/bld_plt2_07_480_1.mzML307 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005883946 434 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731199 29949.7 67.7048 64.6518 3 0.0132599 205.084 1 temp/skin_09_90_UB.mzML434 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00005435780 219 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731193 42116.9 33.4859 2.90571 4 0.000915527 315.08 1 temp/bld_plt1_08_240_1.mzML219 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006673974 999 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731183 388400.0 151.722 3.47802 6 0.000595093 171.102 1 temp/skin_11_480_OF.mzML999 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00010149160 2153 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731166 46340.5 334.453 0.50823 6 0.000305176 600.468 1 temp/skin_03_0_OF.mzML2153 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005884958 1840 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731162 44063.1 286.317 85.0924 4 0.0155792 183.102 1 temp/skin_07_90_OF.mzML1840 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00006366412 622 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73116 34877.9 97.3506 12.8952 3 0.00375366 291.086 1 temp/skin_10_0_OF.mzML622 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00010152594 2146 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731154 45930.1 339.777 6.34054 2 0.00177002 279.157 1 temp/bld_plt1_03_90_1.mzML2146 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013647483 2060 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.731133 38771.6 315.333 2.48088 9 0.000732422 295.227 1 temp/skin_11_600_UB.mzML2060 1 CCMSLIB00003135414 172 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731115 14887.0 25.7591 2.40564 3 0.000579834 241.032 1 temp/bld_plt2_05_0_1.mzML172 1 Spectral Match to L-Cystine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by amelnik M+H 241.031 0.0 1.0 56893 3.0 Positive GNPS-NIST14-MATCHES 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135414 CCMSLIB00013651299 1790 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.731109 264599.0 284.616 0.397822 3 0.000183105 460.27 1 temp/bld_plt1_04_240_1.mzML1790 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013654623 1049 ccms_peak/raw_data/bld_plt2_11_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.731107 36249.9 159.787 3.77609 5 0.00112915 299.027 1 temp/bld_plt2_11_240_1.mzML1049 1 CCMSLIB00003136870 2504 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731104 173886.0 391.614 0.754151 8 0.000213623 283.263 1 temp/skin_07_480_OF.mzML2504 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013647456 1516 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.731102 377038.0 229.024 1.86066 10 0.000549316 295.227 1 temp/skin_03_1440_UB.mzML1516 1 CCMSLIB00013651150 165 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.731097 49518.6 24.6572 2.97885 3 0.000640869 215.139 1 temp/skin_01_240_UB.mzML165 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00010114338 2279 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731086 38905.1 345.688 0.460203 6 0.00012207 265.253 1 temp/skin_11_240_FH.mzML2279 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135259 2797 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731083 36842.5 429.938 5.44734 2 0.00114441 210.087 1 temp/skin_03_60_OF.mzML2797 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006363238 800 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731058 49254.8 122.028 11.6539 2 0.00227356 195.088 1 temp/skin_03_360_OF.mzML800 1 Caffeine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 195.09 194.08 1.0 O=C1C2=C(N=CN2C)N(C(=O)N1C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1.0 Positive BMDMS-NP 195.09 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:CCMSLIB00006363238 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731046 100414.0 16.1855 1.42096 3 0.000518799 365.106 1 temp/skin_11_120_UB.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00006675448 385 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.731002 56246.2 58.2068 1.11872 3 0.000457764 409.187 1 temp/skin_07_360_OF.mzML385 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00003139980 972 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730981 25022.6 151.767 0.522824 5 9.15527e-05 175.112 1 temp/skin_08_240_FH.mzML972 1 Spectral Match to (-)-Perillyl alcohol from NIST14 ESI QqQ Isolated Data from Wolfender/Litaudon Data deposited by pmallard M+Na 175.112 0.0 1.0 18457551 3.0 Positive GNPS-NIST14-MATCHES 175.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139980 CCMSLIB00010130194 476 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730964 35197.3 73.831 0.446387 2 9.15527e-05 205.097 1 temp/bld_plt1_04_60_1.mzML476 1 DL-Tryptophan ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 205.097 204.09 1.0 NC(Cc1c[nH]c2ccccc12)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)""" QIVBCDIJIAJPQS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00010130194 CCMSLIB00003136870 2270 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730961 47244.6 343.456 1.83151 8 0.000518799 283.264 1 temp/bld_plt2_blk_01.mzML2270 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006366743 894 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730958 37396.9 140.438 13.4194 2 0.00390625 291.086 1 temp/skin_09_30_UB.mzML894 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005884957 195 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730956 76335.2 29.1609 85.009 5 0.015564 183.102 1 temp/skin_04_120_FH.mzML195 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013643520 1290 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730956 123420.0 199.875 12.343 3 0.00369263 299.164 1 temp/skin_04_240_OF.mzML1290 1 CCMSLIB00000567955 1935 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730951 25383.4 301.855 2.06165 6 0.000579834 281.248 1 temp/derm_000092421.mzML1935 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006118423 721 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730943 574942.0 111.973 80.8814 2 0.0136719 169.05 1 temp/skin_09_720_UB.mzML721 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013653565 1688 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730941 171878.0 263.345 0.690876 10 0.000213623 309.206 1 temp/derm_000092451.mzML1688 1 CCMSLIB00005776193 1948 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730933 21991800.0 298.116 23.4298 2 0.00778198 332.149 1 temp/skin_03_240_UB.mzML1948 1 Massbank:AU102601 Ciprofloxacin|1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid ESI qTof Isolated Massbank Massbank M+H 332.141 0.0 1.0 85721-33-1 OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O 1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) 3.0 Positive MASSBANK 332.141 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H18FN3O3 MYSWGUAQZAJSOK-UHFFFAOYSA-N MYSWGUAQZAJSOK Organoheterocyclic compounds Quinolines and derivatives Quinoline carboxylic acids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005776193 CCMSLIB00003135259 2760 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730926 30524.0 438.246 6.89996 2 0.00144958 210.087 1 temp/bld_plt1_01_360_1.mzML2760 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013651234 1990 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7309 72631.4 304.292 1.56892 7 0.000488281 311.222 1 temp/skin_04_360_OF.mzML1990 1 CCMSLIB00013651299 1823 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730892 201562.0 284.617 0.530429 3 0.000244141 460.27 1 temp/bld_plt2_04_120_1.mzML1823 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005738623 2036 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730887 52584.8 316.91 0.218582 6 6.10352e-05 279.232 1 temp/skin_08_120_UB.mzML2036 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136870 2535 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730883 64351.1 392.891 0.430943 8 0.00012207 283.263 1 temp/skin_09_1440_OF.mzML2535 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 962 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730877 100378.0 149.304 3.08341 5 0.000564575 183.102 1 temp/skin_07_240_OF.mzML962 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 568 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730868 396518.0 85.9283 23.9379 4 0.00395203 165.091 1 temp/skin_03_1440_UB.mzML568 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013655185 970 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730863 37347.7 148.582 2.00459 6 0.000549316 274.031 1 temp/bld_plt2_02_720_1.mzML970 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00006673974 993 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730856 196760.0 151.401 3.29966 7 0.000564575 171.102 1 temp/skin_05_600_UB.mzML993 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00010133244 145 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730844 26327.0 21.4672 0.648982 4 0.000152588 235.119 1 temp/skin_04_0_OF.mzML145 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005736064 1869 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730832 82674.9 291.821 1.84464 8 0.000518799 281.248 1 temp/skin_02_90_FH.mzML1869 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00005884957 359 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730823 97051.1 54.7306 73.5078 5 0.0134583 183.099 1 temp/skin_04_60_UB.mzML359 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006118425 131 ccms_peak/raw_data/bld_plt2_blk_04.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730802 29465.0 20.2466 1.71512 3 0.000289917 169.036 1 temp/bld_plt2_blk_04.mzML131 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118425 CCMSLIB00013647437 2177 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73075 140380.0 334.418 2.0674 9 0.000610352 295.227 1 temp/skin_04_90_FH.mzML2177 1 CCMSLIB00003135259 2666 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730749 41943.1 424.474 8.49785 2 0.00178528 210.088 1 temp/bld_plt2_08_0_1.mzML2666 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003136870 2558 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730748 253055.0 391.793 0.430943 9 0.00012207 283.263 1 temp/skin_03_90_UB.mzML2558 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003134570 594 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730747 92207.0 91.669 23.9379 4 0.00395203 165.091 1 temp/skin_04_60_FH.mzML594 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006521569 258 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730744 61119.2 38.2999 12.0506 3 0.00218201 181.072 1 temp/skin_07_120_UB.mzML258 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00013643520 1272 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73074 108563.0 199.359 11.6289 3 0.003479 299.164 1 temp/skin_07_90_FH.mzML1272 1 CCMSLIB00006118423 692 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730737 195517.0 109.667 79.7982 2 0.0134888 169.049 1 temp/skin_02_360_UB.mzML692 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005735265 1599 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730715 211297.0 246.819 52.2686 2 0.0155334 297.169 1 temp/skin_05_60_FH.mzML1599 1 Massbank:EQ306504 17a-Ethynylestradiol|Ethinyl Estradiol|17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol ESI Hybrid FT Isolated Massbank Massbank M+H 297.185 0.0 1.0 57-63-6 Oc1cc4c(cc1)C3CCC2(C(CCC2(C#C)O)C3CC4)C 1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 3.0 Positive MASSBANK 297.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze BFPYWIDHMRZLRN-UHFFFAOYSA-N BFPYWIDHMRZLRN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005735265 CCMSLIB00005738623 2231 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730699 147483.0 343.31 1.2022 7 0.000335693 279.232 1 temp/skin_05_360_FH.mzML2231 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 1369 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730663 55483.5 213.055 0.520604 2 292.091 293.098 2 temp/bld_plt2_02_30_1.mzML1369 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013642312 1658 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730648 37698.0 253.035 14.7513 6 0.00408936 277.216 1 temp/skin_03_120_UB.mzML1658 1 CCMSLIB00013651150 155 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730619 112932.0 23.385 2.90793 3 0.00062561 215.139 1 temp/skin_02_0_OF.mzML155 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005465665 1509 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730615 73326.3 237.114 0.657306 9 0.000305176 464.283 1 temp/bld_plt1_09_600_1.mzML1509 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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 1.0 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=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""" 1.0 Positive BILELIB19 464.283 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:CCMSLIB00005465665 CCMSLIB00005733471 2293 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730614 43203.7 355.764 2.27867 5 0.000640869 281.248 1 temp/skin_10_240_UB.mzML2293 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00005464123 615 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730612 267700.0 97.3105 80.5204 5 0.0136108 169.05 1 temp/skin_10_60_OF.mzML615 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00000567955 1874 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73059 39388.0 292.029 2.38718 7 0.000671387 281.248 1 temp/skin_01_30_UB.mzML1874 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013652362 2046 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730583 22523.8 315.104 1.43189 5 0.000259399 181.159 1 temp/skin_04_60_UB.mzML2046 1 related spectra of 'memantine (Delta Mass:0.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 181.159 0.0 1.0 3.0 Positive PRIVATE-USER 181.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652362 CCMSLIB00003135932 1324 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730574 77239.5 206.908 3.41675 6 0.00062561 183.102 1 temp/skin_09_90_UB.mzML1324 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006675448 387 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730566 57330.9 59.8337 1.1933 3 0.000488281 409.188 1 temp/bld_plt2_03_720_1.mzML387 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00013643526 169 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730546 110419.0 25.1296 1.4185 4 0.000305176 215.139 1 temp/skin_11_360_UB.mzML169 1 CCMSLIB00013654763 1346 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730541 93390.0 213.752 1.34555 2 0.000366211 272.165 1 temp/bld_plt1_02_480_1.mzML1346 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013651864 1988 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730498 46455.4 303.05 2.86224 7 0.000793457 277.216 1 temp/skin_03_600_UB.mzML1988 1 related spectra of 'alprostadil (Delta Mass:-60.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 277.216 0.0 1.0 3.0 Positive PRIVATE-USER 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651864 CCMSLIB00013643520 1274 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730475 135000.0 199.199 11.8329 3 0.00354004 299.164 1 temp/skin_09_90_UB.mzML1274 1 CCMSLIB00006116799 190 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730472 19555.3 28.9501 2.02246 3 0.000366211 181.072 1 temp/bld_plt2_08_360_1.mzML190 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116799 CCMSLIB00013643520 1279 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730471 106344.0 200.732 12.343 4 0.00369263 299.164 1 temp/skin_01_360_FH.mzML1279 1 CCMSLIB00000221217 514 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730467 26947.8 81.7187 1.5726 3 0.000457764 291.087 1 temp/skin_05_720_FH.mzML514 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005435565 1403 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730456 106937.0 214.987 0.828325 8 0.000854492 1031.59 1 temp/derm_000092448.mzML1403 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch 2M+H 1031.59 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 1031.59 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435565 CCMSLIB00006685308 1413 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73045 74222.7 214.043 0.572212 8 0.000305176 533.326 1 temp/derm_000092452.mzML1413 1 TAUROCHOLIC ACID ESI qTof isolated MoNA MoNA:MoNA036579 M+NH4 533.326 0.0 1.0 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""" 3.0 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:CCMSLIB00006685308 CCMSLIB00000578056 840 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730447 61254.7 124.039 78.9506 4 0.0128784 163.133 1 temp/diphen_calcurve_25ngmL_2_1.mzML840 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00000221670 225 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.73044 305203.0 33.077 86.387 3 0.015213 176.118 1 temp/skin_03_1440_UB.mzML225 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00006118423 699 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730405 317046.0 110.877 79.6177 3 0.0134583 169.049 1 temp/skin_10_120_OF.mzML699 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00000578056 1183 ccms_peak/raw_data/diphen_calcurve_1ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730401 61316.6 173.844 79.1377 4 0.0129089 163.133 1 temp/diphen_calcurve_1ngmL_3.mzML1183 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00005884958 357 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730398 85939.8 54.8044 73.6745 4 0.0134888 183.099 1 temp/skin_10_30_UB.mzML357 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00006366247 331 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730354 26607.0 50.9244 12.8952 3 0.00375366 291.086 1 temp/skin_01_120_FH.mzML331 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366247 CCMSLIB00010114338 2207 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730328 25621.3 343.497 1.26556 6 0.000335693 265.253 1 temp/skin_09_600_UB.mzML2207 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005738623 2614 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730319 33231.0 416.237 0.655747 4 0.000183105 279.232 1 temp/bld_plt2_02_30_1.mzML2614 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006681690 211 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730317 81258.5 31.5527 85.4339 4 0.0150452 176.118 1 temp/skin_11_30_UB.mzML211 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00003136956 2718 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730315 52792.2 432.833 2.29428 2 0.00134277 585.27 1 temp/bld_plt1_09_600_1.mzML2718 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00010145118 98 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730275 141708.0 14.5614 2.39478 2 0.000701904 293.099 1 temp/bld_plt2_07_240_1.mzML98 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005731255 1873 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730261 39327.3 292.41 1.51911 7 0.000427246 281.247 1 temp/skin_07_30_UB.mzML1873 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135932 894 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730251 126735.0 142.808 3.75009 5 0.000686646 183.102 1 temp/skin_10_0_FH.mzML894 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 698 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730228 560906.0 112.854 80.6106 2 0.0136261 169.05 1 temp/skin_01_60_UB.mzML698 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003137324 111 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730215 102796.0 16.5788 2.82373 4 0.000457764 162.113 1 temp/derm_000092419.mzML111 1 Spectral Match to L-Carnitine from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 162.113 161.105 1.0 541151 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 3.0 Positive GNPS-NIST14-MATCHES 162.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137324 CCMSLIB00013647437 2145 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730214 107080.0 334.395 2.48088 9 0.000732422 295.227 1 temp/skin_01_1440_UB.mzML2145 1 CCMSLIB00005436240 111 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730211 36445.8 16.3041 1.25379 2 0.000457764 365.105 1 temp/skin_07_240_OF.mzML111 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135932 910 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730202 91799.9 141.832 4.0001 5 0.000732422 183.102 1 temp/skin_02_90_OF.mzML910 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651150 155 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730202 122692.0 23.2117 3.1207 3 0.000671387 215.139 1 temp/skin_02_480_OF.mzML155 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00010149160 2148 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730195 62422.5 327.806 1.21975 5 0.000732422 600.469 1 temp/skin_05_0_FH.mzML2148 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00004694538 427 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730192 24508.0 66.0434 64.0566 3 0.0131378 205.084 1 temp/skin_10_480_FH.mzML427 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00006553938 2237 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730163 122751.0 350.978 7.8125 4 0.00219727 281.248 1 temp/bld_plt2_01_30_1.mzML2237 1 linoleic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 281.25 280.24 1.0 O=C(O)CCCCCCCC=CCC=CCCCCC InChI=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) 1.0 Positive BMDMS-NP 281.25 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-UHFFFAOYSA-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:CCMSLIB00006553938 CCMSLIB00003138966 1560 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730135 119225.0 243.288 2.31867 5 0.000396729 171.102 1 temp/skin_01_1440_UB.mzML1560 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006581638 1979 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730125 20073.9 307.479 0.437164 6 0.00012207 279.232 1 temp/skin_02_360_OF.mzML1979 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00003135932 1369 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730121 101605.0 208.888 3.91676 6 0.000717163 183.102 1 temp/skin_05_120_OF.mzML1369 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642506 1169 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.73011 193080.0 183.519 3.92146 7 0.000961304 245.138 1 temp/skin_10_60_UB.mzML1169 1 CCMSLIB00013655185 940 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730102 32362.1 147.069 2.33868 6 0.000640869 274.031 1 temp/bld_plt1_03_90_1.mzML940 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003139536 1481 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730085 54987.3 232.726 0.850772 8 0.000396729 466.316 1 temp/bld_plt1_04_60_1.mzML1481 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00013647550 2256 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.730083 111223.0 347.329 0.642802 5 0.000213623 332.331 1 temp/skin_05_720_OF.mzML2256 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00003136870 2526 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730062 93028.5 392.361 0.646415 8 0.000183105 283.263 1 temp/skin_10_1440_FH.mzML2526 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003137539 1193 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730048 258367.0 184.197 10.3651 3 0.00320435 309.145 1 temp/skin_09_120_FH.mzML1193 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00003138966 1582 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730038 142760.0 243.184 2.14031 5 0.000366211 171.102 1 temp/skin_04_120_OF.mzML1582 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00010148019 1905 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730033 29538.9 295.055 0.203254 5 6.10352e-05 300.29 1 temp/skin_05_30_UB.mzML1905 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005435812 735 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730028 46897.4 113.639 2.97218 2 0.000579834 195.088 1 temp/skin_03_1440_OF.mzML735 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00010137482 960 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.730008 132139.0 151.262 0.0886452 5 1.52588e-05 172.133 1 temp/skin_08_120_UB.mzML960 1 gabapentin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 172.133 171.126 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010137482 CCMSLIB00006679126 1206 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729988 281453.0 183.42 0.184853 3 3.05176e-05 165.091 1 temp/skin_03_360_OF.mzML1206 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00003139945 1656 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729984 56499.5 253.043 2.4527 9 0.000915527 373.274 1 temp/derm_000092452.mzML1656 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by rsilva M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139945 CCMSLIB00003134570 586 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729947 48997.6 92.2348 25.4167 4 0.00419617 165.091 1 temp/skin_01_90_FH.mzML586 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003136870 2562 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729926 147038.0 390.819 0.430943 8 0.00012207 283.263 1 temp/skin_11_1440_UB.mzML2562 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000578056 1086 ccms_peak/raw_data/diphen_calcurve_250ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729908 29685.6 159.466 79.0441 4 0.0128937 163.133 1 temp/diphen_calcurve_250ngmL_1.mzML1086 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00003135932 1752 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729908 65859.3 267.081 3.16674 5 0.000579834 183.102 1 temp/skin_11_90_OF.mzML1752 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 2118 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729887 39919.5 329.565 1.51911 9 0.000427246 281.247 1 temp/skin_04_30_UB.mzML2118 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006709940 1958 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729874 37282.8 309.805 1.88642 2 0.000549316 291.196 1 temp/bld_plt1_01_60_1.mzML1958 1 Octinoxate LC-ESI Orbitrap Crude petras petras M+H 291.195 0.0 1.0 CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3 3.0 Positive GNPS-LIBRARY 291.195 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H26O3 YBGZDTIWKVFICR-UHFFFAOYSA-N YBGZDTIWKVFICR Phenylpropanoids and polyketides Cinnamic acids and derivatives Cinnamic acid esters Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006709940 CCMSLIB00010149160 2164 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729841 65540.1 331.316 0.101646 6 6.10352e-05 600.468 1 temp/skin_04_90_UB.mzML2164 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003136870 2521 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729837 86360.9 390.996 1.18509 8 0.000335693 283.263 1 temp/skin_02_120_OF.mzML2521 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005436240 106 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729833 116946.0 15.7336 1.42096 2 0.000518799 365.106 1 temp/skin_01_0_UB.mzML106 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00000567923 2612 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72983 52970.7 414.11 2.60419 7 0.000732422 281.248 1 temp/bld_plt2_10_240_1.mzML2612 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005436240 115 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729809 40435.6 16.8798 1.25379 2 0.000457764 365.105 1 temp/skin_10_120_OF.mzML115 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005464207 95 ccms_peak/raw_data/skin_blank_27.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729798 38389.2 14.3165 6.68804 3 0.00135803 203.053 1 temp/skin_blank_27.mzML95 1 THEOPHYLLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 203.054 180.065 1.0 58-55-9 CN1C2=C(NC=N2)C(=O)N(C)C1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 1.0 Positive GNPS-MSMLS 203.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464207 CCMSLIB00006679126 1163 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729796 61722.5 183.135 0.0 3 0.0 165.091 1 temp/skin_07_60_FH.mzML1163 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00010128712 229 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72979 202881.0 33.8846 1.61253 5 0.000366211 227.103 1 temp/skin_09_90_OF_20200811221253.mzML229 1 Carbidopa LC-ESI Orbitrap Crude Pieter C. Dorrestein Nina Zhao M+H 227.103 226.095 1.0 28860-95-9 34359 O=C(O)[C@@](NN)(Cc1cc(O)c(O)cc1)C InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1 3.0 Positive GNPS-LIBRARY 227.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N2O4 TZFNLOMSOLWIDK-JTQLQIEISA-N TZFNLOMSOLWIDK Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128712 CCMSLIB00005435780 224 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729789 38050.2 34.3407 3.48685 4 0.00109863 315.08 1 temp/bld_plt2_07_240_1.mzML224 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013651275 1545 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729774 38799.8 236.751 2.86436 4 0.000518799 181.122 1 temp/skin_05_30_OF.mzML1545 1 CCMSLIB00003135932 464 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729763 346114.0 72.8655 2.8334 5 0.000518799 183.102 1 temp/skin_08_480_UB.mzML464 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006366743 344 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729762 23510.4 51.4421 13.0 2 0.00378418 291.086 1 temp/skin_03_90_UB.mzML344 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005738623 2427 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729752 29959.8 374.825 0.546456 6 0.000152588 279.232 1 temp/skin_10_360_FH.mzML2427 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006118423 711 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729724 342531.0 112.583 79.8885 3 0.013504 169.049 1 temp/skin_10_30_FH.mzML711 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00000567955 1895 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72968 33803.8 292.953 1.84464 7 0.000518799 281.248 1 temp/skin_10_240_FH.mzML1895 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010114338 2257 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729669 32183.6 347.272 1.38061 7 0.000366211 265.253 1 temp/skin_07_0_UB.mzML2257 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005464123 661 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729638 261651.0 103.68 80.2496 5 0.0135651 169.05 1 temp/skin_07_480_UB.mzML661 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013650598 2445 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729637 39620.3 390.291 2.20788 7 0.000488281 221.154 1 temp/bld_plt2_08_360_1.mzML2445 1 CCMSLIB00013647483 2164 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729619 66100.5 336.094 2.0674 8 0.000610352 295.227 1 temp/skin_05_240_FH.mzML2164 1 CCMSLIB00010114338 2261 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7296 61616.5 346.358 2.41607 7 0.000640869 265.252 1 temp/skin_03_240_UB.mzML2261 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00000578056 1019 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729593 23486.9 158.767 80.2602 4 0.013092 163.133 1 temp/bld_plt1_04_240_1.mzML1019 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00006118423 704 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729577 403339.0 108.768 79.6177 2 0.0134583 169.049 1 temp/skin_05_1440_FH.mzML704 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010102043 394 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729563 28724.4 60.509 0.806351 3 0.000183105 227.079 1 temp/bld_plt2_09_480_1.mzML394 1 tryptophan CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 227.079 204.09 1.0 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 Positive BERKELEY-LAB 227.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00010102043 CCMSLIB00010132843 1676 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729557 592156.0 258.455 0.368303 10 0.000152588 414.3 1 temp/derm_000092422.mzML1676 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00013650897 1850 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729553 99476.5 287.164 0.51685 7 0.000152588 295.227 1 temp/skin_10_600_OF.mzML1850 1 CCMSLIB00010138900 1666 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729548 61967.1 259.58 0.948758 10 0.000427246 450.322 1 temp/bld_plt2_01_30_1.mzML1666 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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:CCMSLIB00010138900 CCMSLIB00003136765 2176 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729532 82998.7 343.596 2.15472 9 0.000610352 283.264 1 temp/bld_plt2_07_0_1.mzML2176 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013655151 333 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729531 26245.2 51.1645 2.40151 4 0.000564575 235.093 1 temp/bld_plt2_08_0_1.mzML333 1 CCMSLIB00006679960 2498 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729523 108550.0 390.905 1.29283 10 0.000366211 283.263 1 temp/skin_08_60_UB.mzML2498 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003135259 2762 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729515 41180.9 431.513 7.48101 2 0.00157166 210.088 1 temp/skin_09_120_FH.mzML2762 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 710 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729506 249289.0 111.509 3.16674 5 0.000579834 183.102 1 temp/skin_09_1440_OF.mzML710 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006681219 203 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729501 182972.0 29.8632 0.0871338 4 1.52588e-05 175.119 1 temp/skin_04_90_UB.mzML203 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00000855262 143 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729499 176882.0 20.944 45.6961 2 0.0115204 252.097 1 temp/skin_04_30_UB.mzML143 1 NCGC00092360-03_C10H13N5O3_3'-Deoxyadenosine LC-ESI Maxis II HD Q-TOF Bruker isolated Jadhav/Dorrestein lfnothias M+H 252.109 251.102 1.0 73-03-0 NC1=NC=NC2=C1N=C[N]2[C@@H]3O[C@H](CO)C[C@H]3O 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 1.0 positive GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE 252.109 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H13N5O3 OFEZSBMBBKLLBJ-BAJZRUMYSA-N OFEZSBMBBKLLBJ Nucleosides, nucleotides, and analogues Purine nucleosides Purine 3'-deoxyribonucleosides Nucleosides Purine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000855262 CCMSLIB00005774649 2182 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729497 21279.3 340.306 0.335131 2 9.15527e-05 273.185 1 temp/skin_04_60_OF.mzML2182 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003139085 136 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729489 26349.2 20.4051 3.47418 4 0.00125122 360.15 1 temp/skin_01_0_UB.mzML136 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00005883946 440 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729477 25260.4 68.4745 64.3542 4 0.0131989 205.084 1 temp/skin_09_0_UB.mzML440 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00010132843 1532 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729458 522255.0 235.68 0.147321 9 6.10352e-05 414.3 1 temp/derm_000092418.mzML1532 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00013651150 163 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729433 109739.0 24.0803 2.12775 3 0.000457764 215.139 1 temp/skin_07_720_OF.mzML163 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00010118559 1280 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72943 257907.0 194.754 1.96195 5 0.000335693 171.102 1 temp/skin_03_720_OF.mzML1280 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00003135932 967 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729407 110265.0 149.568 3.16674 5 0.000579834 183.102 1 temp/skin_05_0_OF.mzML967 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000209584 949 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729406 130972.0 150.679 0.620517 5 0.000106812 172.133 1 temp/skin_08_0_OF.mzML949 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00005738623 2237 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72939 120721.0 343.615 0.437164 7 0.00012207 279.232 1 temp/skin_07_240_UB.mzML2237 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134570 594 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729382 81338.9 91.5015 23.753 4 0.00392151 165.091 1 temp/skin_05_720_OF.mzML594 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00000221670 224 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72938 81209.6 33.5129 86.8203 3 0.0152893 176.118 1 temp/skin_10_480_OF.mzML224 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00013643520 1273 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72938 177981.0 199.978 11.8329 3 0.00354004 299.164 1 temp/skin_04_60_OF.mzML1273 1 CCMSLIB00013651150 160 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729375 206212.0 23.3139 1.7022 3 0.000366211 215.139 1 temp/skin_05_600_FH.mzML160 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005738623 1807 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729345 27307.7 282.465 0.218582 5 6.10352e-05 279.232 1 temp/skin_09_1440_UB.mzML1807 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643250 1531 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729341 47165.6 237.471 2.19039 5 0.000396729 181.122 1 temp/skin_08_60_OF.mzML1531 1 CCMSLIB00013643520 1168 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729338 199386.0 181.234 13.057 4 0.00390625 299.164 1 temp/skin_09_30_OF.mzML1168 1 CCMSLIB00006521569 267 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729337 46547.6 39.8949 86.4611 3 0.0156555 181.086 1 temp/skin_09_600_FH.mzML267 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00006673974 984 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729325 482715.0 151.169 2.76458 5 0.000473022 171.101 1 temp/skin_11_600_FH.mzML984 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00005738688 1864 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729322 43322.8 282.081 0.437164 4 0.00012207 279.232 1 temp/skin_03_1440_UB.mzML1864 1 Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1.0 463-40-1 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- 3.0 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:CCMSLIB00005738688 CCMSLIB00010145118 1571 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729309 36045.5 243.331 0.104121 2 3.05176e-05 293.098 1 temp/bld_plt2_05_360_1.mzML1571 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000567955 2361 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729302 71425.5 371.966 3.47226 8 0.000976562 281.248 1 temp/bld_plt2_07_720_1.mzML2361 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006675278 147 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729289 44439.2 22.0456 2.47352 2 0.000640869 259.093 1 temp/skin_04_720_OF.mzML147 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00006367396 460 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729243 33095.1 71.0107 13.4194 3 0.00390625 291.086 1 temp/skin_02_360_FH.mzML460 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013643520 1292 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729242 183966.0 199.743 12.649 3 0.00378418 299.164 1 temp/skin_04_30_FH.mzML1292 1 CCMSLIB00000221217 334 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729232 21263.0 51.4837 2.93552 3 0.000854492 291.086 1 temp/skin_11_90_UB.mzML334 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006118423 679 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729213 207349.0 108.249 80.4301 2 0.0135956 169.05 1 temp/skin_01_0_OF.mzML679 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005884957 264 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729209 102634.0 39.8401 78.3417 5 0.0143433 183.1 1 temp/skin_07_240_UB.mzML264 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003135932 1645 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729208 62954.9 254.158 3.66676 5 0.000671387 183.102 1 temp/skin_07_720_FH.mzML1645 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2385 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729206 33156.3 374.161 0.109291 5 3.05176e-05 279.232 1 temp/skin_07_480_FH.mzML2385 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013647456 1497 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729199 213520.0 228.265 1.86066 10 0.000549316 295.227 1 temp/skin_05_120_OF.mzML1497 1 CCMSLIB00005724402 1363 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729176 75639.1 216.247 0.35465 8 0.000183105 516.299 1 temp/derm_000092379.mzML1363 1 Taurocholic acid LC-ESI qTof Crude Pieter Dorrestein Robin Schmid M+H 516.299 515.292 1.0 C(C([H])([H])1)([H])(O[H])C([H])([H])C(C4([H])[H])(C(C(C3([H])C4([H])O[H])([H])C(C(O[H])(C(C3([H])2)(C([H])(C(C2([H])[H])([H])[H])C(C([H])([H])[H])([H])C(C([H])([H])C(N(C(C(S(=O)(=O)O[H])([H])[H])([H])[H])[H])=O)([H])[H])C([H])([H])[H])[H])([H])[H])(C([H])([H])[H])C1([H])[H])[H] 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 WBWWGRHZICKQGZ-XWWYUOLUSA-N 3.0 Positive GNPS-LIBRARY 516.299 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H45NO7S WBWWGRHZICKQGZ-UHFFFAOYSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005724402 CCMSLIB00003136870 2531 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729164 171291.0 390.294 0.861887 8 0.000244141 283.263 1 temp/skin_04_120_OF.mzML2531 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013651150 163 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729151 145960.0 23.8602 2.62423 3 0.000564575 215.139 1 temp/skin_05_90_UB.mzML163 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135932 1874 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729148 44199.0 291.36 4.58345 5 0.000839233 183.102 1 temp/skin_01_480_UB.mzML1874 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1132 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729147 185024.0 176.952 4.16677 5 0.000762939 183.102 1 temp/skin_08_60_UB.mzML1132 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006581638 1764 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72913 33116.9 276.957 0.0 6 0.0 279.232 1 temp/skin_08_30_UB.mzML1764 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00013651150 165 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729112 82618.6 24.2307 1.84405 3 0.000396729 215.139 1 temp/skin_04_720_UB.mzML165 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013643520 1300 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729111 189291.0 199.167 11.935 3 0.00357056 299.164 1 temp/skin_05_1440_FH.mzML1300 1 CCMSLIB00010149160 2133 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729107 60484.2 332.269 1.01646 5 0.000610352 600.469 1 temp/skin_02_360_UB.mzML2133 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005738623 2253 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729101 203840.0 343.107 0.874329 8 0.000244141 279.232 1 temp/skin_11_600_OF.mzML2253 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013647456 1514 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729095 239355.0 229.348 1.55055 10 0.000457764 295.227 1 temp/skin_11_600_OF.mzML1514 1 CCMSLIB00006118423 702 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729092 210544.0 111.365 79.3469 3 0.0134125 169.049 1 temp/skin_08_0_FH.mzML702 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013643520 1285 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729088 109733.0 199.954 12.241 4 0.00366211 299.164 1 temp/skin_07_0_OF.mzML1285 1 CCMSLIB00005738623 1818 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729061 28342.7 281.271 1.09291 5 0.000305176 279.232 1 temp/skin_01_240_OF.mzML1818 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1280 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729059 145875.0 199.83 12.853 4 0.00384521 299.164 1 temp/skin_08_480_OF.mzML1280 1 CCMSLIB00005884957 293 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729034 95825.5 44.6725 72.8411 5 0.0133362 183.099 1 temp/skin_08_720_OF.mzML293 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651150 163 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729014 81595.4 23.8789 1.77313 3 0.00038147 215.139 1 temp/skin_10_720_UB.mzML163 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005738623 1713 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.729012 62077.8 263.421 0.218582 5 6.10352e-05 279.232 1 temp/skin_04_60_UB.mzML1713 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642506 1168 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.729011 70040.0 182.531 2.98778 7 0.000732422 245.139 1 temp/skin_01_480_UB.mzML1168 1 CCMSLIB00005435564 1398 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728997 62430.4 216.842 3.10282 9 0.00143433 462.267 1 temp/bld_plt1_09_360_1.mzML1398 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00005884957 364 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728985 99516.8 55.7922 72.591 5 0.0132904 183.099 1 temp/skin_09_1440_OF.mzML364 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003136870 2499 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728972 69409.9 391.951 0.969623 8 0.000274658 283.263 1 temp/skin_09_1440_UB.mzML2499 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006673974 966 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728947 190812.0 151.797 3.5672 7 0.000610352 171.102 1 temp/skin_01_360_UB.mzML966 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728908 448332.0 16.974 0.71388 6 0.000167847 235.119 1 temp/skin_09_60_UB.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013655151 523 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728905 27677.7 80.6571 2.3366 5 0.000549316 235.093 1 temp/bld_plt1_02_60_1.mzML523 1 CCMSLIB00005435780 305 ccms_peak/raw_data/bld_plt1_07_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728892 31540.8 47.2397 2.51828 3 0.000793457 315.08 1 temp/bld_plt1_07_30_1.mzML305 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005738623 1802 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728891 60949.7 277.475 0.874329 5 0.000244141 279.232 1 temp/skin_08_720_UB.mzML1802 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655151 316 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728888 36537.9 49.3329 2.40151 5 0.000564575 235.093 1 temp/bld_plt2_10_30_1.mzML316 1 CCMSLIB00003135259 2840 ccms_peak/raw_data/skin_blank_27.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728886 35777.2 425.874 6.39154 2 0.00134277 210.087 1 temp/skin_blank_27.mzML2840 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005464123 628 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728878 136501.0 96.8101 81.062 4 0.0137024 169.05 1 temp/skin_09_0_OF.mzML628 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010132843 1648 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728874 190394.0 259.272 0.147321 10 6.10352e-05 414.3 1 temp/bld_plt1_01_360_1.mzML1648 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00010133733 888 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728873 34746.4 135.181 2.37463 4 0.000793457 334.139 1 temp/skin_11_30_UB.mzML888 1 Golotimod ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 334.14 333.132 1.0 N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O """InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1""" CATMPQFFVNKDEY-YPMHNXCESA-N 3.0 Positive MCE-DRUG 334.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 CATMPQFFVNKDEY-YPMHNXCESA-N CATMPQFFVNKDEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133733 CCMSLIB00013643520 1315 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728864 153426.0 199.977 12.649 4 0.00378418 299.164 1 temp/skin_11_120_OF.mzML1315 1 CCMSLIB00006119600 494 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728863 49190.2 75.2438 0.505615 3 9.15527e-05 181.072 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML494 1 Theophylline - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1c2c(c(=O)n(c1=O)C)nc[nH]2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006119600 CCMSLIB00005464123 670 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728859 702475.0 102.367 80.4301 5 0.0135956 169.05 1 temp/skin_03_360_OF.mzML670 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006679126 1194 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728848 155641.0 183.51 0.462133 3 7.62939e-05 165.091 1 temp/skin_04_120_OF.mzML1194 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00013643520 1293 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728834 155800.0 199.489 12.241 3 0.00366211 299.164 1 temp/skin_05_0_UB.mzML1293 1 CCMSLIB00013651150 158 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728831 101329.0 23.3373 2.69515 4 0.000579834 215.139 1 temp/skin_11_360_FH.mzML158 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135294 1848 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72879 98103.5 285.041 2.85376 6 0.000488281 171.101 1 temp/skin_02_720_FH.mzML1848 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00013651299 1816 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728763 187147.0 284.838 0.0 3 0.0 460.27 1 temp/bld_plt1_10_600_1.mzML1816 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003060632 1037 ccms_peak/raw_data/skin_blank_29.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728756 33786.7 153.498 0.450391 2 0.00012207 271.032 1 temp/skin_blank_29.mzML1037 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00013651150 165 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728737 172948.0 24.1054 1.9859 3 0.000427246 215.139 1 temp/skin_03_360_UB.mzML165 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00010148019 1945 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728736 80554.8 295.949 0.0 7 0.0 300.29 1 temp/skin_11_60_OF.mzML1945 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00013643520 1185 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728734 270694.0 182.42 13.4651 4 0.00402832 299.164 1 temp/skin_05_360_FH.mzML1185 1 CCMSLIB00013651150 159 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72873 132960.0 23.4184 2.76608 3 0.000595093 215.139 1 temp/skin_03_1440_FH.mzML159 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013651150 158 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728718 153831.0 23.2755 1.56035 3 0.000335693 215.139 1 temp/skin_05_120_FH.mzML158 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003139097 2375 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72871 30134.6 369.965 0.993207 4 0.000305176 307.263 1 temp/skin_07_1440_FH.mzML2375 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 1.0 1783842 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- 3.0 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 CCMSLIB00013647649 2501 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728696 45116.6 389.307 2.29512 6 0.000640869 279.232 1 temp/skin_03_0_OF.mzML2501 1 CCMSLIB00005435780 227 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728668 38971.9 35.0743 2.32457 5 0.000732422 315.08 1 temp/bld_plt2_08_09_1.mzML227 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003136025 2008 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728664 33034.8 314.517 3.00862 3 0.000915527 304.3 1 temp/bld_plt2_05_360_1.mzML2008 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00003134570 600 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728645 97694.4 93.1592 23.6606 4 0.00390625 165.091 1 temp/skin_08_600_UB.mzML600 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013651299 1827 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728641 99147.8 285.253 0.198911 3 9.15527e-05 460.27 1 temp/bld_plt1_01_720_1.mzML1827 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005464123 710 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728641 296896.0 109.642 80.3398 4 0.0135803 169.05 1 temp/skin_03_0_FH.mzML710 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006367396 510 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72863 28030.6 81.0647 12.1613 3 0.00354004 291.086 1 temp/skin_01_0_OF.mzML510 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00006118423 706 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728629 709174.0 110.024 80.6106 2 0.0136261 169.05 1 temp/skin_03_720_FH.mzML706 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013655151 418 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728624 38562.6 64.686 2.59622 5 0.000610352 235.093 1 temp/bld_plt1_11_30_1.mzML418 1 CCMSLIB00003134570 580 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728599 96397.1 89.5937 23.8455 4 0.00393677 165.091 1 temp/skin_07_240_UB.mzML580 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003134570 588 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728589 85686.5 93.4126 23.8455 4 0.00393677 165.091 1 temp/skin_08_480_OF.mzML588 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005464123 651 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728585 311698.0 103.117 80.7009 5 0.0136414 169.05 1 temp/skin_07_120_OF.mzML651 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003136870 2476 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728574 92025.4 379.687 0.861887 8 0.000244141 283.263 1 temp/skin_03_120_UB.mzML2476 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 2424 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728565 37247.7 378.438 0.754151 7 0.000213623 283.263 1 temp/skin_01_720_OF.mzML2424 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010145118 95 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728561 57036.4 14.143 0.832966 2 0.000244141 293.098 1 temp/bld_plt2_08_1440_1.mzML95 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010145199 2144 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72855 48703.3 340.736 0.814778 3 0.000427246 524.372 1 temp/derm_000092419.mzML2144 1 Platelet activating factor ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 524.371 523.364 1.0 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 3.0 Positive MCE-DRUG 524.371 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze HVAUUPRFYPCOCA-AREMUKBSSA-N HVAUUPRFYPCOCA Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145199 CCMSLIB00003135932 462 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72853 282131.0 72.8658 3.33341 5 0.000610352 183.102 1 temp/skin_02_90_FH.mzML462 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00004680092 1249 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728514 82000.5 191.623 3.38927 2 0.00146484 432.202 1 temp/bld_plt2_03_240_1.mzML1249 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00003136870 2529 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728493 103404.0 390.819 0.646415 8 0.000183105 283.263 1 temp/skin_05_360_FH.mzML2529 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 2514 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728468 151186.0 390.992 1.40057 8 0.000396729 283.263 1 temp/skin_10_240_UB.mzML2514 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005884958 355 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72845 88464.3 53.596 73.7578 4 0.013504 183.1 1 temp/skin_10_720_UB.mzML355 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00005738623 2021 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728449 32899.8 310.954 0.327873 5 9.15527e-05 279.232 1 temp/skin_04_1440_UB.mzML2021 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006118423 686 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728443 242791.0 108.532 79.2566 3 0.0133972 169.049 1 temp/skin_10_720_FH.mzML686 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005465665 1524 ccms_peak/raw_data/derm_000092429.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728436 63023.7 233.782 0.394383 8 0.000183105 464.283 1 temp/derm_000092429.mzML1524 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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 1.0 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=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""" 1.0 Positive BILELIB19 464.283 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:CCMSLIB00005465665 CCMSLIB00013651150 160 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728427 168101.0 23.6936 1.34758 3 0.000289917 215.139 1 temp/skin_03_30_UB.mzML160 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003136870 2535 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728412 400774.0 391.569 0.107736 8 3.05176e-05 283.263 1 temp/skin_04_60_UB.mzML2535 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013642506 1178 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728403 110101.0 183.144 3.23676 7 0.000793457 245.138 1 temp/skin_02_240_OF.mzML1178 1 CCMSLIB00003139097 2454 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728401 51515.2 379.644 0.0993207 4 3.05176e-05 307.263 1 temp/skin_05_120_UB.mzML2454 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 1.0 1783842 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- 3.0 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 CCMSLIB00013651275 1372 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728397 85255.4 212.125 2.86436 5 0.000518799 181.122 1 temp/skin_05_60_FH.mzML1372 1 CCMSLIB00005464123 620 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728384 313815.0 94.6284 79.7982 5 0.0134888 169.049 1 temp/skin_05_90_UB.mzML620 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013643526 165 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728369 65556.6 24.6583 0.567401 4 0.00012207 215.139 1 temp/skin_07_1440_FH.mzML165 1 CCMSLIB00000205158 205 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728363 10248.6 31.2783 0.589884 3 0.000106812 181.072 1 temp/bld_plt1_10_1440_1.mzML205 1 Massbank:BML01074 Theobromine ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 181.072 0.0 1.0 83-67-0 CN1C=NC2=C1C(=O)NC(=O)N2C 1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) 3.0 Positive MASSBANK 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:CCMSLIB00000205158 CCMSLIB00013643816 1629 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728352 49639.1 254.929 3.03924 6 0.000854492 281.154 1 temp/skin_02_480_FH.mzML1629 1 CCMSLIB00006521569 262 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728351 57093.4 39.522 86.8825 3 0.0157318 181.086 1 temp/skin_05_720_UB.mzML262 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00000209584 981 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728347 126590.0 150.755 0.354581 5 6.10352e-05 172.133 1 temp/skin_09_720_OF.mzML981 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00000209584 1702 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728344 66117.9 262.092 1.77291 5 0.000305176 172.133 1 temp/skin_09_60_FH.mzML1702 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00006366412 533 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728335 33366.5 85.0611 12.0565 3 0.00350952 291.086 1 temp/skin_01_30_OF.mzML533 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005738623 2227 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728308 148977.0 344.973 0.655747 7 0.000183105 279.232 1 temp/skin_04_480_OF.mzML2227 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2708 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728307 37018.0 424.825 7.84417 2 0.00164795 210.088 1 temp/bld_plt2_03_240_1.mzML2708 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003134570 570 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728307 85488.7 89.4096 23.0137 4 0.00379944 165.091 1 temp/skin_08_30_OF.mzML570 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013654436 2223 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7283 47772.5 347.138 41.5084 3 0.0137939 332.331 1 temp/skin_09_30_UB.mzML2223 1 CCMSLIB00006118423 704 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728285 235481.0 111.696 80.7912 3 0.0136566 169.05 1 temp/skin_07_600_FH.mzML704 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00000567955 1911 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728281 22556.2 292.703 2.82121 5 0.000793457 281.248 1 temp/skin_04_600_OF.mzML1911 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006118423 723 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728281 723633.0 111.831 80.4301 2 0.0135956 169.05 1 temp/skin_03_120_UB.mzML723 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013642323 1875 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728274 39434.8 286.923 33.6851 5 0.00933838 277.216 1 temp/skin_03_90_OF.mzML1875 1 CCMSLIB00003135932 1740 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728272 54833.3 269.368 4.75012 6 0.000869751 183.102 1 temp/skin_10_240_OF.mzML1740 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000578056 1101 ccms_peak/raw_data/diphen_calcurve_500ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728269 38170.9 160.837 78.7635 4 0.0128479 163.133 1 temp/diphen_calcurve_500ngmL_2.mzML1101 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00005435780 108 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72825 257052.0 16.2762 4.2617 7 0.00134277 315.08 1 temp/bld_plt2_07_720_1.mzML108 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006366743 627 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728229 23647.1 100.186 12.8952 2 0.00375366 291.086 1 temp/skin_10_60_UB.mzML627 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00006119667 729 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728224 29713.8 112.33 0.625719 2 0.00012207 195.088 1 temp/bld_plt2_07_480_1.mzML729 1 Caffeine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 195.088 0.0 1.0 Cn1cnc2c1c(=O)n(c(=O)n2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 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:CCMSLIB00006119667 CCMSLIB00006521569 254 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728217 42636.6 38.3422 86.7982 3 0.0157166 181.086 1 temp/skin_08_120_FH.mzML254 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00013645927 1876 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728216 34084.5 293.305 0.10337 6 3.05176e-05 295.227 1 temp/skin_01_240_FH.mzML1876 1 CCMSLIB00013643520 1304 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728208 167015.0 199.925 12.241 3 0.00366211 299.164 1 temp/skin_09_90_FH.mzML1304 1 CCMSLIB00003135259 2768 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728182 37998.7 430.313 6.89996 2 0.00144958 210.087 1 temp/skin_02_0_FH.mzML2768 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013642318 2009 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728173 27804.4 304.74 9.13704 6 0.00253296 277.216 1 temp/skin_11_0_OF.mzML2009 1 CCMSLIB00003135932 1999 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728169 49550.4 306.586 3.58342 6 0.000656128 183.102 1 temp/skin_11_90_UB.mzML1999 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1654 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72815 64962.4 256.187 3.75009 5 0.000686646 183.102 1 temp/skin_10_60_FH.mzML1654 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000223091 497 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728124 40397.8 76.048 2.30648 4 0.000671387 291.086 1 temp/skin_03_480_UB.mzML497 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00006118814 1006 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728101 31482.4 154.518 4.18521 6 0.000640869 153.128 1 temp/bld_plt2_05_30_1.mzML1006 1 D-camphor - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 153.127 0.0 1.0 C[C@@]12CC[C@@H](C1(C)C)CC2=O InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 153.127 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H16O DSSYKIVIOFKYAU-XCBNKYQSSA-N DSSYKIVIOFKYAU Lipids and lipid-like molecules Prenol lipids Monoterpenoids Monoterpenoids Camphane monoterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118814 CCMSLIB00010138889 1645 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7281 246863.0 257.97 0.662945 10 0.000274658 414.301 1 temp/bld_plt2_01_240_1.mzML1645 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 0.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010138889 CCMSLIB00005731255 1882 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728077 53591.6 291.295 1.95315 6 0.000549316 281.248 1 temp/skin_07_720_FH.mzML1882 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013647550 2256 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728055 115459.0 347.036 1.2856 4 0.000427246 332.331 1 temp/skin_05_600_OF.mzML2256 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00003135932 1528 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728051 85220.5 233.88 2.50006 6 0.000457764 183.101 1 temp/skin_03_60_FH.mzML1528 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642318 1489 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728042 42361.4 229.226 9.24712 6 0.00256348 277.216 1 temp/skin_05_600_FH.mzML1489 1 CCMSLIB00010108593 260 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.728028 143168.0 40.6158 1.65371 2 0.000274658 166.086 1 temp/bld_plt1_01_60_1.mzML260 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013643520 1284 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.728028 177941.0 199.501 11.8329 4 0.00354004 299.164 1 temp/skin_02_90_OF.mzML1284 1 CCMSLIB00013651299 1828 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72802 111921.0 284.191 0.663037 3 0.000305176 460.27 1 temp/skin_07_600_FH.mzML1828 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013647456 1484 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727979 214204.0 228.409 3.20448 10 0.000946045 295.227 1 temp/skin_10_120_FH.mzML1484 1 CCMSLIB00000578056 1188 ccms_peak/raw_data/diphen_calcurve_5ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727961 47238.5 174.372 79.1377 4 0.0129089 163.133 1 temp/diphen_calcurve_5ngmL_1.mzML1188 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00000424785 376 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727955 62432.8 57.2327 6.15168 2 0.00111389 181.072 1 temp/skin_08_720_UB.mzML376 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00013645927 1919 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727954 42416.0 294.307 0.723589 6 0.000213623 295.227 1 temp/skin_05_600_OF.mzML1919 1 CCMSLIB00005883630 167 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727944 38192.6 25.0484 1.1735 4 0.000198364 169.036 1 temp/bld_plt2_trep_09_120_T1.mzML167 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00013655185 948 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727929 47418.2 146.655 2.78415 6 0.000762939 274.031 1 temp/bld_plt1_08_30_1.mzML948 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003139097 2467 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727915 58683.4 378.235 0.198641 6 6.10352e-05 307.263 1 temp/skin_11_30_UB.mzML2467 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 1.0 1783842 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- 3.0 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 CCMSLIB00013643526 158 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727915 90005.9 23.1427 0.992952 4 0.000213623 215.139 1 temp/skin_07_720_UB.mzML158 1 CCMSLIB00013651112 1450 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727914 35572.9 224.542 0.39223 7 0.00012207 311.221 1 temp/bld_plt2_07_720_1.mzML1450 1 CCMSLIB00013655185 968 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727903 36103.0 146.161 2.33868 5 0.000640869 274.031 1 temp/derm_000092388.mzML968 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00010133733 883 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727889 42651.3 133.587 1.09598 3 0.000366211 334.14 1 temp/skin_11_240_OF.mzML883 1 Golotimod ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 334.14 333.132 1.0 N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O """InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1""" CATMPQFFVNKDEY-YPMHNXCESA-N 3.0 Positive MCE-DRUG 334.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 CATMPQFFVNKDEY-YPMHNXCESA-N CATMPQFFVNKDEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133733 CCMSLIB00010132844 1643 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727888 152946.0 259.275 0.662945 9 0.000274658 414.301 1 temp/bld_plt1_08_600_1.mzML1643 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00000205903 148 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727886 43111.1 21.9176 1.39274 4 0.000335693 241.031 1 temp/bld_plt1_11_30_1.mzML148 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00013643520 1186 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727874 435959.0 181.372 12.241 3 0.00366211 299.164 1 temp/skin_11_600_UB.mzML1186 1 CCMSLIB00003135932 902 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727873 155043.0 139.065 4.33344 5 0.000793457 183.102 1 temp/skin_10_720_UB.mzML902 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2242 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727859 142311.0 344.623 0.546456 7 0.000152588 279.232 1 temp/skin_05_30_OF.mzML2242 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003138424 2010 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727857 26890.7 313.946 30.3881 3 0.00924683 304.3 1 temp/bld_plt2_03_240_1.mzML2010 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003134570 596 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727835 56090.8 91.5497 24.5849 4 0.00405884 165.091 1 temp/skin_09_0_FH.mzML596 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135932 2098 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727814 26309.0 320.878 3.83343 5 0.000701904 183.102 1 temp/skin_04_360_OF.mzML2098 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010132844 1631 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727801 620860.0 258.439 0.662945 10 0.000274658 414.301 1 temp/bld_plt2_09_480_1.mzML1631 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00003135932 1623 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727776 76361.2 252.027 4.75012 5 0.000869751 183.102 1 temp/skin_07_30_FH.mzML1623 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1186 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727761 336478.0 180.61 12.547 3 0.00375366 299.164 1 temp/skin_04_90_UB.mzML1186 1 CCMSLIB00003135259 2792 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727734 40975.5 436.863 6.24628 2 0.00131226 210.087 1 temp/skin_10_480_FH.mzML2792 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006675448 393 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727727 43776.1 61.3534 0.149162 3 6.10352e-05 409.187 1 temp/bld_plt2_10_30_1.mzML393 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00013654623 1029 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727726 39115.3 159.688 3.87815 5 0.00115967 299.027 1 temp/bld_plt1_09_600_1.mzML1029 1 CCMSLIB00003138966 1587 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727704 157683.0 243.201 2.67538 5 0.000457764 171.102 1 temp/skin_04_0_UB.mzML1587 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00010132844 1653 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727686 98205.9 258.352 0.294642 9 0.00012207 414.3 1 temp/derm_000092386.mzML1653 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00013651150 159 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727662 179172.0 23.497 1.7022 3 0.000366211 215.139 1 temp/skin_11_30_FH.mzML159 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013655185 967 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72765 40717.3 147.426 3.34097 6 0.000915527 274.031 1 temp/bld_plt2_11_60_1.mzML967 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00000578056 1074 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727647 20059.8 165.73 80.915 4 0.0131989 163.133 1 temp/bld_plt2_03_120_1.mzML1074 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00005738623 2179 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727643 116858.0 342.167 0.218582 8 6.10352e-05 279.232 1 temp/skin_08_30_UB.mzML2179 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651864 1846 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727631 36926.0 286.552 1.98155 8 0.000549316 277.216 1 temp/skin_10_600_OF.mzML1846 1 related spectra of 'alprostadil (Delta Mass:-60.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 277.216 0.0 1.0 3.0 Positive PRIVATE-USER 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651864 CCMSLIB00013643520 1310 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727624 249204.0 199.254 11.935 3 0.00357056 299.164 1 temp/skin_03_720_OF.mzML1310 1 CCMSLIB00000567923 2669 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727614 51192.2 424.063 3.14673 7 0.00088501 281.248 1 temp/bld_plt2_02_1440_1.mzML2669 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003136870 2532 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727611 193629.0 391.301 0.0 8 0.0 283.263 1 temp/skin_07_360_OF.mzML2532 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006118423 702 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727605 231196.0 108.782 80.2496 3 0.0135651 169.05 1 temp/skin_08_720_OF.mzML702 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135932 1662 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727593 65486.5 256.644 4.08343 5 0.000747681 183.102 1 temp/skin_04_720_OF.mzML1662 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1310 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72759 142400.0 199.823 11.8329 3 0.00354004 299.164 1 temp/skin_09_90_OF_20200811221253.mzML1310 1 CCMSLIB00003135932 1512 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727588 68938.0 233.619 3.58342 6 0.000656128 183.102 1 temp/skin_02_600_UB.mzML1512 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010140012 1437 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727585 18607.5 221.683 0.668044 3 0.000183105 274.092 1 temp/bld_plt2_trep_10_120_T1.mzML1437 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00006679960 2514 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727562 69562.8 392.138 0.538679 9 0.000152588 283.263 1 temp/skin_08_120_UB.mzML2514 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010145118 760 ccms_peak/raw_data/bld_plt1_blk_01.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727552 44123.0 112.169 0.832966 2 0.000244141 293.098 1 temp/bld_plt1_blk_01.mzML760 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003134570 570 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727478 371595.0 86.0393 24.0303 4 0.00396729 165.091 1 temp/skin_03_480_OF.mzML570 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003136870 2509 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727471 90242.9 390.088 0.969623 8 0.000274658 283.263 1 temp/skin_10_60_FH.mzML2509 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005883946 451 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727457 30438.8 68.7153 63.9078 3 0.0131073 205.084 1 temp/skin_11_0_FH.mzML451 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00000221715 316 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727445 21462.9 48.1692 5.92507 3 0.0010376 175.119 1 temp/skin_04_480_UB.mzML316 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00003138556 2382 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727441 38708.1 366.081 2.2358 3 0.000671387 300.29 1 temp/skin_05_600_UB.mzML2382 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00013643520 1302 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727437 128158.0 200.312 11.8329 3 0.00354004 299.164 1 temp/skin_03_0_FH.mzML1302 1 CCMSLIB00010152304 1046 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727432 179197.0 159.716 0.772281 7 0.000244141 316.129 1 temp/skin_07_360_UB.mzML1046 1 Oglufanide (Chimeric precursor selection) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 316.129 333.132 1.0 N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O """InChI=1S/C16H19N3O5/c17-11(5-6-14(20)21)15(22)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,22)(H,20,21)(H,23,24)/t11-,13-/m0/s1""" LLEUXCDZPQOJMY-AAEUAGOBSA-N 3.0 Positive MCE-DRUG 316.129 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 LLEUXCDZPQOJMY-AAEUAGOBSA-N LLEUXCDZPQOJMY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152304 CCMSLIB00013643520 1295 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727429 155430.0 200.299 12.037 3 0.00360107 299.164 1 temp/skin_08_720_FH.mzML1295 1 CCMSLIB00013655151 523 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727421 32930.8 80.8723 2.92075 5 0.000686646 235.093 1 temp/bld_plt1_04_600_1.mzML523 1 CCMSLIB00005738623 1807 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727408 65038.7 276.327 0.437164 4 0.00012207 279.232 1 temp/skin_11_1440_FH.mzML1807 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 609 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727405 198003.0 95.0399 81.062 5 0.0137024 169.05 1 temp/skin_09_480_OF.mzML609 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013647776 1881 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727397 88847.0 294.467 3.79652 7 0.000976562 257.227 1 temp/bld_plt2_07_90_1.mzML1881 1 CCMSLIB00006118423 726 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727389 321643.0 110.935 80.6106 3 0.0136261 169.05 1 temp/skin_03_0_UB.mzML726 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135259 3080 ccms_peak/raw_data/diphen_calcurve_1000ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727379 31804.0 459.464 6.46417 2 0.00135803 210.087 1 temp/diphen_calcurve_1000ngmL_2.mzML3080 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010149160 2115 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727378 54233.0 327.256 0.50823 4 0.000305176 600.468 1 temp/skin_04_0_FH.mzML2115 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013643520 1173 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727374 297045.0 180.758 11.7309 3 0.00350952 299.164 1 temp/skin_09_60_FH.mzML1173 1 CCMSLIB00013643343 1860 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727354 31154.2 287.361 1.43111 5 0.000396729 277.216 1 temp/skin_09_1440_OF.mzML1860 1 CCMSLIB00005883947 441 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727351 25931.7 68.0119 63.759 4 0.0130768 205.084 1 temp/skin_09_720_FH.mzML441 1 D-TRYPTOPHAN - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883947 CCMSLIB00013646220 1889 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727347 26255.9 295.86 0.930328 6 0.000274658 295.227 1 temp/skin_02_480_FH.mzML1889 1 CCMSLIB00013642323 1469 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727303 31782.2 229.116 33.9053 5 0.00939941 277.216 1 temp/skin_02_0_FH.mzML1469 1 CCMSLIB00006581638 2520 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727289 58170.4 388.799 0.109291 8 3.05176e-05 279.232 1 temp/skin_08_720_UB.mzML2520 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00006681219 210 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727275 235837.0 31.0533 0.0871338 4 1.52588e-05 175.119 1 temp/skin_05_600_FH.mzML210 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00013651149 1731 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727266 30743.0 270.196 2.27413 6 0.000671387 295.227 1 temp/bld_plt1_01_720_1.mzML1731 1 CCMSLIB00013645927 1937 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727253 67172.7 293.095 1.34381 6 0.000396729 295.227 1 temp/skin_11_480_UB.mzML1937 1 CCMSLIB00006118423 699 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727201 475652.0 112.081 80.7912 2 0.0136566 169.05 1 temp/skin_01_30_OF.mzML699 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135932 1686 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727199 70209.5 259.026 4.75012 5 0.000869751 183.102 1 temp/skin_08_600_UB.mzML1686 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013647180 1931 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727195 32900.7 301.308 0.624484 7 0.000183105 293.211 1 temp/skin_07_1440_UB.mzML1931 1 CCMSLIB00003135932 1536 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727191 67951.4 236.088 3.58342 5 0.000656128 183.102 1 temp/skin_07_240_UB.mzML1536 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 706 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727171 306594.0 110.581 80.069 3 0.0135345 169.05 1 temp/skin_09_240_UB.mzML706 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003136870 2558 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727138 339386.0 389.909 1.40057 8 0.000396729 283.263 1 temp/skin_11_480_UB.mzML2558 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013651299 1887 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.727132 227513.0 284.734 0.198911 3 9.15527e-05 460.27 1 temp/bld_plt1_trep_07_120_T1.mzML1887 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005738623 2211 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727103 154779.0 342.803 0.874329 7 0.000244141 279.232 1 temp/skin_05_60_FH.mzML2211 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010150329 2338 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727099 61612.4 370.826 0.0935246 3 3.05176e-05 326.305 1 temp/derm_000092420.mzML2338 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150329 CCMSLIB00003134570 588 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727062 86878.3 91.8001 24.5849 4 0.00405884 165.091 1 temp/skin_10_600_OF.mzML588 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006366743 359 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727055 31213.0 55.0829 13.3146 2 0.00387573 291.086 1 temp/skin_07_720_OF.mzML359 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005738623 2248 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727053 87762.1 343.208 0.218582 7 6.10352e-05 279.232 1 temp/skin_05_0_FH.mzML2248 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006118423 688 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.727034 258784.0 109.953 80.069 2 0.0135345 169.05 1 temp/skin_02_0_UB.mzML688 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010140010 1430 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726992 30506.8 220.798 0.890725 4 0.000244141 274.092 1 temp/bld_plt1_trep_10_120_T2.mzML1430 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00010137482 1682 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726987 70108.2 261.857 0.265936 5 4.57764e-05 172.133 1 temp/skin_08_120_UB.mzML1682 1 gabapentin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 172.133 171.126 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010137482 CCMSLIB00013653279 922 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726978 31648.0 141.21 5.5646 6 210.135 211.144 1 temp/bld_plt2_04_720_1.mzML922 1 related spectra of 'nortriptyline (Delta Mass:14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+2H 211.143 0.0 2.0 3.0 Positive PRIVATE-USER 211.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653279 CCMSLIB00006679126 1170 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72697 104806.0 183.37 0.184853 3 3.05176e-05 165.091 1 temp/skin_04_30_OF.mzML1170 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00013653020 1494 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726969 203404.0 228.796 1.13707 9 0.000335693 295.227 1 temp/skin_04_600_OF.mzML1494 1 CCMSLIB00003134570 590 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72694 106391.0 91.4574 24.4924 4 0.00404358 165.091 1 temp/skin_10_480_UB.mzML590 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006581638 2205 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726921 79385.2 341.315 0.0 7 0.0 279.232 1 temp/skin_09_720_FH.mzML2205 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00006118423 675 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726912 216722.0 106.335 80.7912 2 0.0136566 169.05 1 temp/skin_02_240_OF.mzML675 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005464123 603 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726858 391666.0 91.6164 80.069 5 0.0135345 169.05 1 temp/skin_11_240_UB.mzML603 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006679960 2430 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726852 34488.1 378.746 0.430943 8 0.00012207 283.263 1 temp/skin_09_90_UB.mzML2430 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010140010 1422 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726846 26323.2 220.448 0.779384 4 0.000213623 274.092 1 temp/bld_plt2_01_1440_1.mzML1422 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00005731255 1871 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726844 47646.1 291.963 1.95315 6 0.000549316 281.248 1 temp/skin_01_0_OF.mzML1871 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013647483 2107 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726796 153113.0 326.48 1.65392 9 0.000488281 295.227 1 temp/skin_09_240_OF.mzML2107 1 CCMSLIB00006367396 332 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726774 39530.5 50.7637 13.3146 3 0.00387573 291.086 1 temp/skin_11_600_UB.mzML332 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00006118423 701 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726773 384072.0 109.574 80.2496 2 0.0135651 169.05 1 temp/skin_04_720_UB.mzML701 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005738623 2200 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726768 186734.0 341.828 0.437164 7 0.00012207 279.232 1 temp/skin_10_30_OF.mzML2200 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651864 1987 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726756 39172.9 303.072 2.64207 7 0.000732422 277.216 1 temp/skin_03_360_UB.mzML1987 1 related spectra of 'alprostadil (Delta Mass:-60.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 277.216 0.0 1.0 3.0 Positive PRIVATE-USER 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651864 CCMSLIB00013647776 1888 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726725 80606.5 294.726 3.67788 7 0.000946045 257.227 1 temp/bld_plt2_01_30_1.mzML1888 1 CCMSLIB00006118423 728 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726725 432160.0 114.21 79.7982 2 0.0134888 169.049 1 temp/skin_09_600_OF.mzML728 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003136870 2498 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726723 99229.4 390.095 0.969623 8 0.000274658 283.263 1 temp/skin_10_720_FH.mzML2498 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006679626 203 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726718 40349.6 30.488 0.842692 4 0.000152588 181.072 1 temp/skin_08_480_UB.mzML203 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA037224 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679626 CCMSLIB00005435563 1395 ccms_peak/raw_data/derm_000092374.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726714 75761.3 215.045 2.28749 8 0.00109863 480.278 1 temp/derm_000092374.mzML1395 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 480.279 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 480.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435563 CCMSLIB00013655185 964 ccms_peak/raw_data/bld_plt1_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726706 45223.1 147.287 1.89322 6 0.000518799 274.031 1 temp/bld_plt1_trep_09_120_T2.mzML964 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013643520 1282 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726693 120389.0 199.65 10.2008 3 0.00305176 299.165 1 temp/skin_07_30_FH.mzML1282 1 CCMSLIB00013642900 1612 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726689 385694.0 247.645 5.03239 3 0.00149536 297.149 1 temp/skin_03_30_UB.mzML1612 1 CCMSLIB00003135932 1359 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726681 117326.0 207.956 3.75009 5 0.000686646 183.102 1 temp/skin_11_600_FH.mzML1359 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010135390 211 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72666 18427.8 32.2304 0.962285 3 0.000198364 206.139 1 temp/derm_000092447.mzML211 1 DL-Panthenol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 206.139 205.131 1.0 CC(C)(CO)C(O)C(=O)NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)""" SNPLKNRPJHDVJA-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010135390 CCMSLIB00013643526 169 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726654 89354.4 24.8267 1.91498 4 0.000411987 215.139 1 temp/skin_03_600_OF.mzML169 1 CCMSLIB00013651150 163 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72665 88040.4 24.2928 1.77313 3 0.00038147 215.139 1 temp/skin_09_60_UB.mzML163 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135932 198 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726649 128191.0 29.8105 4.08343 5 0.000747681 183.102 1 temp/skin_03_90_OF.mzML198 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006581639 2668 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726643 52188.0 414.213 0.861887 10 0.000244141 283.263 1 temp/skin_02_60_UB.mzML2668 1 oleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 283.263 282.256 1.0 CCCCCCCC\C=C/CCCCCCCC(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-""" ZQPPMHVWECSIRJ-KTKRTIGZSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 283.263 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H34O2 ZQPPMHVWECSIRJ-KTKRTIGZSA-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:CCMSLIB00006581639 CCMSLIB00010108593 269 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726637 79720.4 41.1955 2.38869 2 0.000396729 166.086 1 temp/bld_plt1_02_90_1.mzML269 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010138889 1556 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726622 135343.0 235.681 0.294642 11 0.00012207 414.3 1 temp/derm_000092450.mzML1556 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 0.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010138889 CCMSLIB00003134570 578 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72662 51658.6 91.0517 24.3076 4 0.00401306 165.091 1 temp/skin_02_1440_FH.mzML578 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005883946 459 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726614 18805.5 70.7099 64.7262 3 0.0132751 205.084 1 temp/skin_11_30_UB.mzML459 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013643520 1301 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726609 236337.0 198.839 10.8129 3 0.00323486 299.165 1 temp/skin_03_600_FH.mzML1301 1 CCMSLIB00013642738 2202 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7266 34546.0 349.394 3.39768 4 0.00112915 332.331 1 temp/derm_000092430.mzML2202 1 CCMSLIB00003135932 469 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726595 230912.0 73.5063 3.16674 5 0.000579834 183.102 1 temp/skin_02_600_FH.mzML469 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000424785 307 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726575 43062.7 47.4941 6.40449 2 0.00115967 181.072 1 temp/bld_plt2_03_720_1.mzML307 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00003136870 2478 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726568 57135.4 390.855 0.215472 8 6.10352e-05 283.263 1 temp/skin_07_0_FH.mzML2478 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013642312 1960 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726562 20445.9 303.918 13.6504 5 0.00378418 277.216 1 temp/skin_08_1440_FH.mzML1960 1 CCMSLIB00013645104 1839 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726556 67910.8 281.25 3.72133 7 0.00109863 295.227 1 temp/skin_05_120_OF.mzML1839 1 CCMSLIB00005738623 2645 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726533 22410.1 423.055 0.0 4 0.0 279.232 1 temp/bld_plt1_11_120_1.mzML2645 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135294 1779 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726526 87704.3 273.81 4.36982 5 0.000747681 171.102 1 temp/skin_08_720_UB.mzML1779 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00013651150 162 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726524 77224.3 24.1251 2.5533 3 0.000549316 215.139 1 temp/skin_07_600_UB.mzML162 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013651299 1792 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726523 119750.0 284.944 0.0663037 3 3.05176e-05 460.27 1 temp/bld_plt1_trep_10_120_T1.mzML1792 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135932 1349 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726503 101437.0 207.424 3.58342 5 0.000656128 183.102 1 temp/skin_03_0_FH.mzML1349 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 695 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72648 177933.0 110.353 80.2496 2 0.0135651 169.05 1 temp/skin_02_0_FH.mzML695 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013655185 954 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726443 36626.8 146.369 3.56371 6 0.000976562 274.031 1 temp/bld_plt2_09_30_1.mzML954 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00010132843 1547 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726435 631682.0 235.54 0.0736605 10 3.05176e-05 414.3 1 temp/derm_000092452.mzML1547 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00013651275 1523 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726435 36394.5 237.93 1.93766 4 0.000350952 181.122 1 temp/skin_01_600_UB.mzML1523 1 CCMSLIB00006581638 1815 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726423 63991.8 276.825 1.09291 7 0.000305176 279.232 1 temp/skin_09_90_OF_20200811221253.mzML1815 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00006367396 356 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72639 29395.8 54.8194 13.8387 3 0.00402832 291.086 1 temp/skin_04_60_FH.mzML356 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00000567955 1899 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726383 89391.5 293.22 1.73613 6 0.000488281 281.247 1 temp/skin_09_720_FH.mzML1899 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136765 2140 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726378 105026.0 343.038 1.18509 8 0.000335693 283.263 1 temp/bld_plt1_02_480_1.mzML2140 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135932 1659 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726366 77707.4 253.608 3.58342 5 0.000656128 183.102 1 temp/skin_04_360_OF.mzML1659 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 705 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726362 273567.0 111.08 78.8955 2 0.0133362 169.049 1 temp/skin_01_90_FH.mzML705 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010132844 1642 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726359 722719.0 258.023 0.957587 9 0.000396729 414.301 1 temp/bld_plt2_02_360_1.mzML1642 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00003134570 586 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726345 91011.8 90.1518 24.2152 4 0.0039978 165.091 1 temp/skin_05_90_FH.mzML586 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135932 1349 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726339 67120.6 207.862 4.16677 5 0.000762939 183.102 1 temp/skin_09_60_FH.mzML1349 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1322 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726336 180993.0 199.713 12.547 3 0.00375366 299.164 1 temp/skin_11_90_FH.mzML1322 1 CCMSLIB00005738623 1865 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726336 51358.2 284.936 0.327873 6 9.15527e-05 279.232 1 temp/skin_04_90_UB.mzML1865 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1875 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726329 56395.6 286.749 3.83343 5 0.000701904 183.102 1 temp/skin_03_240_OF.mzML1875 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 2562 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726326 36159.6 396.359 0.868065 7 0.000244141 281.247 1 temp/skin_02_360_FH.mzML2562 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010128712 209 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726326 160863.0 30.6578 1.67972 5 0.00038147 227.103 1 temp/skin_03_1440_UB.mzML209 1 Carbidopa LC-ESI Orbitrap Crude Pieter C. Dorrestein Nina Zhao M+H 227.103 226.095 1.0 28860-95-9 34359 O=C(O)[C@@](NN)(Cc1cc(O)c(O)cc1)C InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1 3.0 Positive GNPS-LIBRARY 227.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N2O4 TZFNLOMSOLWIDK-JTQLQIEISA-N TZFNLOMSOLWIDK Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128712 CCMSLIB00006679126 1176 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726289 139984.0 183.596 0.184853 3 3.05176e-05 165.091 1 temp/skin_02_360_UB.mzML1176 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00003135259 2687 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726286 27677.3 424.721 6.5368 2 0.00137329 210.087 1 temp/bld_plt2_05_360_1.mzML2687 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 192 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72628 86417.7 28.0771 4.33344 5 0.000793457 183.102 1 temp/skin_03_120_UB.mzML192 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2220 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726274 44684.9 344.729 0.430943 8 0.00012207 283.263 1 temp/skin_09_0_UB.mzML2220 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006679126 1172 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72627 97735.9 183.589 0.646986 3 0.000106812 165.091 1 temp/skin_09_30_UB.mzML1172 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00005884958 349 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726269 86469.9 53.8072 73.5078 4 0.0134583 183.099 1 temp/skin_10_360_OF.mzML349 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00006366743 490 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726265 19096.0 77.5539 11.9516 2 0.003479 291.087 1 temp/skin_09_1440_UB.mzML490 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00010145118 1874 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726238 44545.8 288.786 0.520604 3 0.000152588 293.098 1 temp/bld_plt1_trep_10_120_T3.mzML1874 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000221217 346 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726233 27706.2 52.9908 2.30648 3 0.000671387 291.086 1 temp/skin_09_720_FH.mzML346 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010118559 1268 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726231 94445.2 195.421 1.60523 6 0.000274658 171.102 1 temp/skin_08_720_UB.mzML1268 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00005731255 1878 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726228 53578.9 292.72 1.84464 7 0.000518799 281.248 1 temp/skin_05_60_UB.mzML1878 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00010132843 1633 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726201 499294.0 258.984 0.662945 10 0.000274658 414.301 1 temp/bld_plt2_10_30_1.mzML1633 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00010152336 2472 ccms_peak/raw_data/derm_000092424.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726138 28401.5 386.867 0.0846858 3 3.05176e-05 360.363 1 temp/derm_000092424.mzML2472 1 Cetalkonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 360.362 360.362 1.0 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 3.0 Positive MCE-DRUG 360.362 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QDYLMAYUEZBUFO-UHFFFAOYSA-N QDYLMAYUEZBUFO Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152336 CCMSLIB00013654623 1039 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726133 34706.7 159.928 3.77609 5 0.00112915 299.027 1 temp/bld_plt2_trep_09_120_T1.mzML1039 1 CCMSLIB00006684613 132 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726126 32182.9 19.3657 0.423679 4 0.000152588 360.15 1 temp/skin_07_90_OF.mzML132 1 LACTULOSE ESI qTof isolated MoNA MoNA:MoNA036769 M+NH4 360.15 0.0 1.0 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H](CO)O[C@](CO)([C@H]2O)O)O)O)O)O """InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1""" 3.0 positive MONA 360.15 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 JCQLYHFGKNRPGE-FCVZTGTOSA-N JCQLYHFGKNRPGE Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006684613 CCMSLIB00000210843 1471 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726125 58989.8 229.318 1.80363 2 0.000701904 389.162 1 temp/bld_plt2_03_60_1.mzML1471 1 Massbank:EA277210 Cetirizine|2-[2-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]ethoxy]ethanoic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 389.163 0.0 1.0 83881-51-0 C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl 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) 3.0 Positive MASSBANK 389.163 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H25ClN2O3 ZKLPARSLTMPFCP-UHFFFAOYSA-N ZKLPARSLTMPFCP Benzenoids Benzene and substituted derivatives Diphenylmethanes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000210843 CCMSLIB00010137482 1724 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72611 92421.7 262.679 0.443226 5 7.62939e-05 172.133 1 temp/skin_03_60_OF.mzML1724 1 gabapentin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 172.133 171.126 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010137482 CCMSLIB00006118423 708 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72611 372315.0 110.071 80.2496 2 0.0135651 169.05 1 temp/skin_05_0_OF.mzML708 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013651299 1869 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.726089 143174.0 285.151 0.331518 3 0.000152588 460.27 1 temp/skin_09_30_FH.mzML1869 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006679126 1214 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726085 173170.0 183.523 1.29397 3 0.000213623 165.091 1 temp/skin_09_360_FH.mzML1214 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00003135259 2877 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726065 25852.2 453.855 5.5926 2 0.00117493 210.087 1 temp/skin_07_120_OF.mzML2877 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010104279 845 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726034 12680.2 129.212 0.391075 2 7.62939e-05 195.088 1 temp/bld_plt2_10_90_1.mzML845 1 caffeine CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 195.088 0.0 1.0 Cn1c(=O)c2c(ncn2C)n(C)c1=O """InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3""" 3.0 Positive BERKELEY-LAB 195.088 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010104279 CCMSLIB00005464123 633 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726026 259979.0 98.8236 80.3398 4 0.0135803 169.05 1 temp/skin_10_240_FH.mzML633 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003140183 1326 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.726014 62260.1 206.904 2.60463 8 0.000946045 363.217 1 temp/bld_plt2_08_09_1.mzML1326 1 Spectral Match to Hydrocortisone from NIST14 ESI Q-TOF Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 363.216 0.0 1.0 50237 3.0 Positive GNPS-NIST14-MATCHES 363.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140183 CCMSLIB00013652362 2064 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725999 25515.5 315.615 0.421144 6 7.62939e-05 181.159 1 temp/skin_03_240_UB.mzML2064 1 related spectra of 'memantine (Delta Mass:0.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 181.159 0.0 1.0 3.0 Positive PRIVATE-USER 181.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652362 CCMSLIB00003135932 1368 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725997 121452.0 208.057 4.16677 5 0.000762939 183.102 1 temp/skin_03_720_OF.mzML1368 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1971 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725985 48726.9 305.507 4.0001 5 0.000732422 183.102 1 temp/skin_02_1440_OF.mzML1971 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005731255 1880 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725981 47653.6 292.618 2.27867 7 0.000640869 281.248 1 temp/skin_08_120_FH.mzML1880 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013651299 1884 ccms_peak/raw_data/skin_blank_31.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725979 132662.0 282.054 0.198911 3 9.15527e-05 460.27 1 temp/skin_blank_31.mzML1884 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000567955 2358 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725978 61543.2 362.631 1.62762 7 0.000457764 281.247 1 temp/skin_04_480_UB.mzML2358 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651299 1829 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725973 144644.0 284.818 0.265215 3 0.00012207 460.27 1 temp/bld_plt2_09_90_1.mzML1829 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003136870 2552 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725973 142192.0 393.121 0.215472 8 6.10352e-05 283.263 1 temp/skin_03_60_FH.mzML2552 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013645104 1513 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725951 297521.0 229.183 2.99774 8 0.00088501 295.227 1 temp/skin_03_480_OF.mzML1513 1 CCMSLIB00006679780 212 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725942 33911.5 31.8487 0.0842692 3 1.52588e-05 181.072 1 temp/skin_08_0_FH.mzML212 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00013655151 519 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725927 32066.1 79.8356 2.85585 5 0.000671387 235.093 1 temp/bld_plt1_09_60_1.mzML519 1 CCMSLIB00003135932 1589 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725916 47577.4 245.664 4.16677 5 0.000762939 183.102 1 temp/skin_02_240_OF.mzML1589 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725889 85602.1 15.7912 2.67474 2 0.000976562 365.106 1 temp/skin_01_0_OF.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00000208287 742 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725887 31525.5 112.902 0.0782149 2 1.52588e-05 195.088 1 temp/bld_plt2_02_360_1.mzML742 1 Massbank:EA030314 Caffeine|1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione|1,3,7-trimethylpurine-2,6-dione ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 195.088 0.0 1.0 58-08-2 c12c(n(c(=O)n(c1=O)C)C)ncn2C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive MASSBANK 195.088 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000208287 CCMSLIB00006118423 713 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725877 268485.0 108.295 81.062 3 0.0137024 169.05 1 temp/skin_09_360_FH.mzML713 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013654623 1072 ccms_peak/raw_data/derm_blk_01_20200812121519.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725828 46358.3 157.075 2.3473 6 0.000701904 299.027 1 temp/derm_blk_01_20200812121519.mzML1072 1 CCMSLIB00005436240 118 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72582 53760.1 17.144 2.00606 2 0.000732422 365.106 1 temp/skin_10_30_UB.mzML118 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00000567955 2304 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725815 64819.7 354.257 1.51911 5 0.000427246 281.247 1 temp/skin_04_90_FH.mzML2304 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006121250 1386 ccms_peak/raw_data/diphen_calcurve_1ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725814 59589.8 205.342 1.78695 2 0.000457764 256.17 1 temp/diphen_calcurve_1ngmL_2.mzML1386 1 diphenhydramine - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 256.17 0.0 1.0 CN(C)CCOC(c1ccccc1)c2ccccc2 InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 256.17 UPDATE-SINGLE-ANNOTATED-GOLD Gold C17H21NO ZZVUWRFHKOJYTH-UHFFFAOYSA-N ZZVUWRFHKOJYTH Benzenoids Benzene and substituted derivatives Diphenylmethanes Pseudoalkaloids Phenylalanine-derived alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006121250 CCMSLIB00003136870 2679 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72578 67323.5 414.511 0.861887 9 0.000244141 283.263 1 temp/skin_04_480_UB.mzML2679 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005435596 1542 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72578 52082.1 234.005 0.350585 2 0.000183105 522.286 1 temp/derm_000092454.mzML1542 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+Na 522.286 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 522.286 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:CCMSLIB00005435596 CCMSLIB00010138889 1645 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725775 278273.0 258.141 0.736605 10 0.000305176 414.301 1 temp/bld_plt1_03_480_1.mzML1645 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 0.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010138889 CCMSLIB00010149160 2158 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72577 64839.1 330.947 1.72798 5 0.0010376 600.467 1 temp/skin_11_360_FH.mzML2158 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003060632 1033 ccms_peak/raw_data/skin_blank_06.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725762 27054.9 153.003 1.12598 2 0.000305176 271.032 1 temp/skin_blank_06.mzML1033 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00013655185 979 ccms_peak/raw_data/skin_blank_27.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725748 38005.1 145.108 0.668195 6 0.000183105 274.03 1 temp/skin_blank_27.mzML979 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005738623 2214 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725747 73391.9 343.207 0.218582 7 6.10352e-05 279.232 1 temp/skin_10_30_UB.mzML2214 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679960 2195 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725731 44896.8 341.459 1.07736 8 0.000305176 283.263 1 temp/skin_07_600_OF.mzML2195 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00005884957 357 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725725 94129.5 53.695 73.8412 5 0.0135193 183.1 1 temp/skin_11_480_UB.mzML357 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006118423 713 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725724 255181.0 110.067 79.8885 3 0.013504 169.049 1 temp/skin_09_90_FH.mzML713 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013647437 2170 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725715 148059.0 335.438 1.86066 9 0.000549316 295.227 1 temp/skin_07_480_UB.mzML2170 1 CCMSLIB00003135932 1883 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725701 60083.2 287.895 3.00007 5 0.000549316 183.102 1 temp/skin_03_30_FH.mzML1883 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006581638 1818 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725696 25278.7 282.321 0.437164 5 0.00012207 279.232 1 temp/skin_03_0_OF.mzML1818 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00013646362 2425 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725682 67227.9 388.581 2.69937 8 0.000823975 305.248 1 temp/bld_plt2_03_30_1.mzML2425 1 CCMSLIB00003135259 2850 ccms_peak/raw_data/skin_blank_29.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725674 38513.8 428.612 7.26312 2 0.00152588 210.088 1 temp/skin_blank_29.mzML2850 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005738623 1826 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725672 100477.0 277.789 0.327873 6 9.15527e-05 279.232 1 temp/skin_03_90_UB.mzML1826 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725671 331353.0 16.4593 0.129796 6 3.05176e-05 235.119 1 temp/skin_05_0_OF.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005738623 2536 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725669 55467.0 388.036 1.31149 4 0.000366211 279.232 1 temp/skin_03_600_UB.mzML2536 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134570 564 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725645 53496.0 89.6348 24.4 4 0.00402832 165.091 1 temp/skin_07_60_FH.mzML564 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003136870 2477 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725629 67808.5 383.016 0.323208 8 9.15527e-05 283.263 1 temp/skin_04_240_UB.mzML2477 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 1808 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72562 71792.2 276.617 0.109291 5 3.05176e-05 279.232 1 temp/skin_11_60_UB.mzML1808 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1299 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725618 140528.0 199.781 12.547 3 0.00375366 299.164 1 temp/skin_01_120_OF.mzML1299 1 CCMSLIB00005884958 179 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725612 82996.0 26.9965 85.2591 4 0.0156097 183.102 1 temp/skin_08_90_FH.mzML179 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00000567955 2433 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725599 50345.3 372.725 3.03823 7 0.000854492 281.248 1 temp/skin_07_360_UB.mzML2433 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013654623 1035 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725591 44583.4 158.74 3.98021 6 0.00119019 299.027 1 temp/bld_plt2_trep_09_120_T3.mzML1035 1 CCMSLIB00000567955 1865 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725586 38093.4 291.415 1.3021 5 0.000366211 281.247 1 temp/skin_01_240_UB.mzML1865 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003139371 148 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725586 26373.4 21.9484 3.66069 4 0.000549316 150.059 1 temp/skin_07_90_FH.mzML148 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 1.0 63683 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 3.0 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 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725584 100199.0 16.177 1.83889 2 0.000671387 365.106 1 temp/skin_03_480_OF.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010140012 1430 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725582 28807.1 221.018 0.668044 3 0.000183105 274.092 1 temp/bld_plt2_04_90_1.mzML1430 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00003136870 2433 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725582 68601.3 377.708 0.430943 8 0.00012207 283.263 1 temp/skin_10_30_UB.mzML2433 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000567955 1891 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725549 50500.7 292.442 1.95315 6 0.000549316 281.248 1 temp/skin_05_60_OF.mzML1891 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136025 2019 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725537 59421.7 315.857 2.20632 3 0.000671387 304.3 1 temp/skin_07_90_FH.mzML2019 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.301 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.301 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136025 CCMSLIB00010149160 2175 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725532 53810.1 330.229 2.13456 5 0.00128174 600.469 1 temp/skin_11_360_OF.mzML2175 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005435514 1567 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725531 168658.0 241.399 0.136146 14 6.10352e-05 448.306 1 temp/derm_000092418.mzML1567 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00000221217 466 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725528 36130.3 72.4945 1.78228 3 0.000518799 291.086 1 temp/skin_10_240_UB.mzML466 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013643520 1268 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725524 155436.0 199.937 11.0169 3 0.0032959 299.165 1 temp/skin_01_30_OF.mzML1268 1 CCMSLIB00006366412 346 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725514 33413.5 52.7864 13.3146 3 0.00387573 291.086 1 temp/skin_04_120_OF.mzML346 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013642506 1194 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725504 162193.0 183.649 3.36125 7 0.000823975 245.138 1 temp/skin_04_360_UB.mzML1194 1 CCMSLIB00010149160 2206 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725499 64693.1 333.295 1.3214 6 0.000793457 600.467 1 temp/skin_11_0_FH.mzML2206 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003139097 2519 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725489 25992.1 402.516 1.09253 4 0.000335693 307.263 1 temp/bld_plt1_11_120_1.mzML2519 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 1.0 1783842 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- 3.0 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 CCMSLIB00003135259 2718 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725485 37482.4 428.714 7.62627 2 0.00160217 210.088 1 temp/bld_plt2_03_1440_1.mzML2718 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013654623 1031 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725485 27260.0 159.373 3.57198 4 0.00106812 299.027 1 temp/bld_plt1_05_600_1.mzML1031 1 CCMSLIB00003135932 1636 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725476 46692.1 256.582 3.08341 5 0.000564575 183.102 1 temp/skin_07_0_FH.mzML1636 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010149160 2146 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72547 47048.7 331.888 0.813168 5 0.000488281 600.468 1 temp/skin_10_90_FH.mzML2146 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013654623 1031 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725464 38846.1 159.759 3.67404 5 0.00109863 299.027 1 temp/bld_plt2_trep_07_120_T2.mzML1031 1 CCMSLIB00003135932 1669 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725458 91456.5 256.625 4.08343 5 0.000747681 183.102 1 temp/skin_05_600_FH.mzML1669 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1161 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725435 264218.0 181.324 12.343 4 0.00369263 299.164 1 temp/skin_08_60_OF.mzML1161 1 CCMSLIB00003135932 909 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725426 175988.0 141.763 4.0001 5 0.000732422 183.102 1 temp/skin_07_240_FH.mzML909 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010125664 2146 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725413 18054.5 342.81 0.230102 6 6.10352e-05 265.253 1 temp/bld_plt2_03_720_1.mzML2146 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013655185 961 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725398 42659.1 147.613 2.78415 6 0.000762939 274.031 1 temp/bld_plt1_trep_07_120_T2.mzML961 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003134570 585 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72539 111979.0 90.2176 24.2152 4 0.0039978 165.091 1 temp/skin_11_90_UB.mzML585 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135259 2599 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725388 42445.6 410.169 8.27995 2 0.0017395 210.088 1 temp/bld_plt1_11_0_1.mzML2599 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006366743 343 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725387 26156.1 53.1004 13.3146 3 0.00387573 291.086 1 temp/skin_10_720_OF.mzML343 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00003135932 1753 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725383 52223.4 272.214 4.2501 6 0.000778198 183.102 1 temp/skin_09_600_UB.mzML1753 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136779 1598 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725369 52923.8 253.613 1.79865 6 0.000671387 373.274 1 temp/bld_plt1_11_600_1.mzML1598 1 Spectral Match to Cholic acid from NIST14 ESI QQQ Isolated Data from PDorrestein Data deposited by amelnik M+H-2H2O 373.273 408.288 1.0 81254 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 3.0 Positive GNPS-NIST14-MATCHES 373.273 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:CCMSLIB00003136779 CCMSLIB00006118423 708 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725347 366966.0 110.228 80.2496 2 0.0135651 169.05 1 temp/skin_10_480_UB.mzML708 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006118423 720 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725326 624305.0 110.159 80.2496 2 0.0135651 169.05 1 temp/skin_11_600_UB.mzML720 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013651150 154 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72531 127981.0 23.0931 1.91498 3 0.000411987 215.139 1 temp/skin_03_720_FH.mzML154 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013647243 2178 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72529 47484.7 337.456 1.13707 7 0.000335693 295.227 1 temp/skin_09_480_OF.mzML2178 1 CCMSLIB00003138966 1578 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725284 133293.0 242.992 2.40785 5 0.000411987 171.102 1 temp/skin_05_90_FH.mzML1578 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00005774649 2196 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72528 82271.3 338.698 0.335131 3 9.15527e-05 273.185 1 temp/skin_10_360_OF.mzML2196 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003135932 1954 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725276 53019.4 301.13 3.25008 5 0.000595093 183.102 1 temp/skin_04_60_UB.mzML1954 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679960 2516 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725255 141808.0 390.861 0.323208 8 9.15527e-05 283.263 1 temp/skin_10_1440_UB.mzML2516 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010125373 133 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725248 65630.0 19.871 0.401397 5 7.62939e-05 190.071 1 temp/skin_05_1440_OF.mzML133 1 N-Acetyl-L-glutamic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 190.071 0.0 1.0 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)/t5-/m0/s1""" 3.0 Positive BERKELEY-LAB 190.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H11NO5 RFMMMVDNIPUKGG-UHFFFAOYSA-N RFMMMVDNIPUKGG Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Fatty Acids and Conjugates Dicarboxylic acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010125373 CCMSLIB00005738688 2689 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725244 19012.5 427.943 0.0 3 0.0 279.232 1 temp/bld_plt2_07_480_1.mzML2689 1 Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1.0 463-40-1 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- 3.0 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:CCMSLIB00005738688 CCMSLIB00005738623 2579 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725242 39713.8 407.927 0.327873 5 9.15527e-05 279.232 1 temp/bld_plt1_01_720_1.mzML2579 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013647550 2196 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72521 41607.6 346.507 2.29572 3 0.000762939 332.332 1 temp/bld_plt2_11_360_1.mzML2196 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00003135932 1764 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725199 41647.4 272.047 4.91679 5 0.000900269 183.102 1 temp/skin_09_60_FH.mzML1764 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1279 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725198 125919.0 200.123 12.445 4 0.00372314 299.164 1 temp/skin_10_60_UB.mzML1279 1 CCMSLIB00003135932 870 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725194 111681.0 134.44 3.66676 5 0.000671387 183.102 1 temp/skin_05_90_FH.mzML870 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655185 954 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725159 38965.6 147.945 2.33868 6 0.000640869 274.031 1 temp/bld_plt1_05_480_1.mzML954 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00006679657 92 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725148 202997.0 13.8814 0.977645 3 0.000152588 156.077 1 temp/bld_plt2_03_720_1.mzML92 1 HISTIDINE ESI Orbitrap isolated MoNA MoNA:MoNA037230 M+H 156.077 0.0 1.0 C(C1=CN=CN1)[C@@H](C(=O)O)N """InChI=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""" 3.0 positive MONA 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:CCMSLIB00006679657 CCMSLIB00003136870 2540 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725114 151838.0 392.199 0.215472 8 6.10352e-05 283.263 1 temp/skin_04_360_UB.mzML2540 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000424785 316 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725112 27469.6 49.2822 5.89888 2 0.00106812 181.072 1 temp/bld_plt1_04_600_1.mzML316 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00003135259 2850 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725103 28134.2 441.175 6.5368 2 0.00137329 210.087 1 temp/skin_08_720_UB.mzML2850 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010132843 1644 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725103 182099.0 258.135 0.810266 10 0.000335693 414.301 1 temp/bld_plt2_10_90_1.mzML1644 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00003135932 1358 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725103 70498.3 208.233 3.91676 5 0.000717163 183.102 1 temp/skin_08_360_FH.mzML1358 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 693 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725096 326353.0 110.998 80.069 2 0.0135345 169.05 1 temp/skin_01_600_UB.mzML693 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006366743 472 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725093 26434.3 73.5673 13.1049 2 0.0038147 291.086 1 temp/skin_08_360_UB.mzML472 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013646159 2221 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.725083 17124.5 351.895 0.979756 5 0.000244141 249.185 1 temp/bld_plt2_04_0_1.mzML2221 1 CCMSLIB00005464123 694 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725075 171401.0 110.43 80.2496 4 0.0135651 169.05 1 temp/skin_07_60_FH.mzML694 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005738623 1818 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725027 48825.1 276.88 0.546456 4 0.000152588 279.232 1 temp/skin_03_90_FH.mzML1818 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006118423 700 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725023 315306.0 109.774 79.6177 2 0.0134583 169.049 1 temp/skin_04_240_OF.mzML700 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00000221217 487 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.725001 34407.7 75.2749 1.5726 3 0.000457764 291.087 1 temp/skin_05_90_OF.mzML487 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005436240 112 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724993 123003.0 16.5307 2.25682 2 0.000823975 365.106 1 temp/skin_03_120_FH.mzML112 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005464123 716 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724975 315964.0 111.067 79.2566 4 0.0133972 169.049 1 temp/skin_03_30_OF.mzML716 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005884957 353 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724968 110323.0 53.9663 73.8412 5 0.0135193 183.1 1 temp/skin_02_240_OF.mzML353 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651150 164 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.724965 71238.3 24.5084 2.62423 3 0.000564575 215.139 1 temp/skin_08_1440_UB.mzML164 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135932 462 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724957 242535.0 73.1618 2.8334 5 0.000518799 183.102 1 temp/skin_01_360_OF.mzML462 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679780 213 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724949 32028.4 31.4613 0.0 4 0.0 181.072 1 temp/skin_02_1440_OF.mzML213 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00003136956 1860 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724942 73690.4 291.025 3.75428 2 0.00219727 585.271 1 temp/bld_plt2_03_1440_1.mzML1860 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005738623 2257 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724934 136501.0 343.182 0.109291 7 3.05176e-05 279.232 1 temp/skin_11_60_OF.mzML2257 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006673974 987 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724929 363715.0 150.506 3.21048 6 0.000549316 171.102 1 temp/skin_03_600_UB.mzML987 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00005738623 2579 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724875 31223.3 406.104 0.874329 5 0.000244141 279.232 1 temp/bld_plt2_01_30_1.mzML2579 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010114338 2224 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724867 39381.0 345.004 0.115051 7 3.05176e-05 265.253 1 temp/skin_09_480_OF.mzML2224 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013643520 1300 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.724865 215959.0 199.666 12.853 3 0.00384521 299.164 1 temp/skin_11_360_FH.mzML1300 1 CCMSLIB00003134570 592 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724861 107146.0 92.445 23.9379 4 0.00395203 165.091 1 temp/skin_10_480_FH.mzML592 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005883695 1684 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72486 52607.5 262.598 87.5679 3 0.0155029 177.055 1 temp/derm_000092453.mzML1684 1 ASCORBATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 177.039 0.0 1.0 50-81-7 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 1.0 Positive GNPS-LIBRARY 177.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883695 CCMSLIB00013651150 152 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.724857 294481.0 22.5486 2.62423 3 0.000564575 215.139 1 temp/skin_08_720_FH.mzML152 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005464123 522 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724845 48958.8 81.9787 80.6106 4 0.0136261 169.05 1 temp/skin_10_30_UB.mzML522 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013646210 2345 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.724808 47161.8 359.478 0.516774 8 0.000213623 413.378 1 temp/skin_04_480_FH.mzML2345 1 CCMSLIB00003134570 568 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724803 46302.0 89.9402 24.3076 4 0.00401306 165.091 1 temp/skin_07_0_FH.mzML568 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013651150 169 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.724783 95854.1 24.8537 2.34053 3 0.00050354 215.139 1 temp/skin_11_240_UB.mzML169 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135932 463 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724768 292482.0 72.552 3.91676 5 0.000717163 183.102 1 temp/skin_01_480_UB.mzML463 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1195 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.724762 508639.0 181.585 12.445 3 0.00372314 299.164 1 temp/skin_03_90_UB.mzML1195 1 CCMSLIB00003135932 1659 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724731 54564.1 257.033 4.0001 5 0.000732422 183.102 1 temp/skin_08_1440_FH.mzML1659 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 931 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72473 86501.7 143.98 3.16674 5 0.000579834 183.102 1 temp/skin_01_480_OF.mzML931 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679470 150 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724721 31781.2 22.1242 1.73904 3 0.000335693 193.034 1 temp/skin_11_60_FH.mzML150 1 CITRIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037043 M+H 193.034 0.0 1.0 C(C(=O)O)C(CC(=O)O)(C(=O)O)O """InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)""" 3.0 positive MONA 193.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N KRKNYBCHXYNGOX Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679470 CCMSLIB00005738623 2249 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724718 341405.0 343.444 0.765038 8 0.000213623 279.232 1 temp/skin_03_600_UB.mzML2249 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006118423 684 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724708 210942.0 108.434 80.3398 2 0.0135803 169.05 1 temp/skin_02_90_FH.mzML684 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003139005 218 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7247 44571.0 32.4664 1.43258 4 0.000259399 181.072 1 temp/skin_05_720_UB.mzML218 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00003134570 576 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724697 79279.8 90.0052 24.3076 4 0.00401306 165.091 1 temp/skin_08_30_FH.mzML576 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135259 2833 ccms_peak/raw_data/diphen_calcurve_1ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724685 29716.5 428.103 6.68207 2 0.00140381 210.087 1 temp/diphen_calcurve_1ngmL_1.mzML2833 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1853 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724657 43444.9 285.943 3.66676 5 0.000671387 183.102 1 temp/skin_08_720_FH.mzML1853 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1278 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.724656 148278.0 199.383 11.1189 3 0.00332642 299.165 1 temp/skin_09_360_UB.mzML1278 1 CCMSLIB00013643526 158 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.724653 153045.0 23.1265 1.1348 4 0.000244141 215.139 1 temp/skin_05_360_FH.mzML158 1 CCMSLIB00010149160 2144 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724652 48324.9 327.096 1.3214 5 0.000793457 600.469 1 temp/skin_07_360_UB.mzML2144 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005738623 2239 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724634 135872.0 343.639 0.98362 7 0.000274658 279.232 1 temp/skin_05_600_UB.mzML2239 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435562 1361 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724605 65113.6 214.748 3.18474 10 0.00158691 498.289 1 temp/derm_000092433.mzML1361 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 498.287 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 498.287 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435562 CCMSLIB00005884958 355 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72459 86217.6 54.2384 73.6745 4 0.0134888 183.099 1 temp/skin_11_120_FH.mzML355 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003134570 586 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724577 86435.2 91.9677 24.0303 4 0.00396729 165.091 1 temp/skin_05_60_UB.mzML586 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010135641 1649 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724563 62474.7 259.427 0.135537 9 6.10352e-05 450.321 1 temp/bld_plt1_01_360_1.mzML1649 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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:CCMSLIB00010135641 CCMSLIB00006680044 1526 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72456 78558.5 234.528 0.707885 9 0.000366211 517.331 1 temp/derm_000092448.mzML1526 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1.0 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""" 3.0 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 CCMSLIB00000223091 443 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724546 32449.1 69.1478 1.88712 4 0.000549316 291.086 1 temp/skin_01_480_UB.mzML443 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00005884957 1811 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724525 79360.5 282.032 29.1698 6 0.00534058 183.081 1 temp/bld_plt2_04_90_1.mzML1811 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006679595 405 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724523 24950.9 62.7186 0.842692 2 0.000152588 181.072 1 temp/bld_plt2_05_360_1.mzML405 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00013651150 163 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.724495 153310.0 23.7414 2.12775 3 0.000457764 215.139 1 temp/skin_05_480_UB.mzML163 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006679303 120 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72449 646615.0 17.6552 2.35312 3 0.00038147 162.112 1 temp/skin_02_90_UB.mzML120 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA038485 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679303 CCMSLIB00013651272 1936 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.724489 19356.0 301.041 1.42884 3 0.000366211 256.3 1 temp/skin_10_0_UB.mzML1936 1 CCMSLIB00003135932 850 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724487 98521.5 134.087 2.91674 5 0.000534058 183.102 1 temp/skin_08_30_FH.mzML850 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 716 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724471 666548.0 110.866 80.5204 2 0.0136108 169.05 1 temp/skin_03_720_UB.mzML716 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013651299 1842 ccms_peak/raw_data/skin_09_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72446 171389.0 284.682 0.861948 3 0.000396729 460.269 1 temp/skin_09_480_OF.mzML1842 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006118423 708 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724455 334451.0 110.702 80.069 3 0.0135345 169.05 1 temp/skin_10_360_OF.mzML708 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135331 138 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724433 25348.9 20.3399 3.09764 5 0.00100708 325.113 1 temp/skin_11_30_FH.mzML138 1 Spectral Match to Lactose from NIST14 ESI qTof Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 342.116 1.0 63423 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 GUBGYTABKSRVRQ-DCSYEGIMSA-N GUBGYTABKSRVRQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135331 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724431 357115.0 16.5776 0.454287 6 0.000106812 235.119 1 temp/skin_05_720_FH.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003134570 569 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724428 78286.4 89.1007 23.9379 4 0.00395203 165.091 1 temp/skin_08_360_UB.mzML569 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010114542 2614 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72439 22815.6 413.924 1.02765 4 0.000274658 267.268 1 temp/bld_plt1_02_90_1.mzML2614 1 stearic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 267.268 0.0 1.0 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)""" 3.0 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 CCMSLIB00005435780 212 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724376 46693.6 32.3316 3.00256 4 0.000946045 315.08 1 temp/bld_plt2_04_360_1.mzML212 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013643520 1288 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.724368 121251.0 199.399 12.547 3 0.00375366 299.164 1 temp/skin_07_720_FH.mzML1288 1 CCMSLIB00005738623 1770 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72436 33221.7 277.106 0.327873 5 9.15527e-05 279.232 1 temp/skin_10_0_FH.mzML1770 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010140012 1427 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724359 31870.0 221.563 0.668044 3 0.000183105 274.092 1 temp/bld_plt2_04_1440_1.mzML1427 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00006118423 697 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724331 450655.0 108.97 79.9787 2 0.0135193 169.05 1 temp/skin_04_240_FH.mzML697 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010145199 2150 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724312 68036.7 342.913 1.62956 3 0.000854492 524.372 1 temp/bld_plt2_08_360_1.mzML2150 1 Platelet activating factor ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 524.371 523.364 1.0 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 3.0 Positive MCE-DRUG 524.371 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze HVAUUPRFYPCOCA-AREMUKBSSA-N HVAUUPRFYPCOCA Lipids and lipid-like molecules Glycerophospholipids Glycerophosphocholines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145199 CCMSLIB00005884957 191 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724303 79205.7 28.9216 84.4256 5 0.0154572 183.101 1 temp/skin_02_0_OF.mzML191 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013647776 1877 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.724293 42536.5 295.61 4.15244 6 0.00106812 257.227 1 temp/bld_plt2_02_360_1.mzML1877 1 CCMSLIB00003138468 1671 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724231 45799.7 262.316 0.25625 10 9.15527e-05 357.279 1 temp/bld_plt2_04_360_1.mzML1671 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1.0 474259 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00005464123 691 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72423 369114.0 110.226 79.8885 4 0.013504 169.049 1 temp/skin_08_480_OF.mzML691 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005738623 2550 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724225 26036.0 404.544 0.655747 5 0.000183105 279.232 1 temp/bld_plt1_10_600_1.mzML2550 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1645 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724198 85219.5 253.807 3.50009 5 0.000640869 183.102 1 temp/skin_05_60_OF.mzML1645 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2791 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724196 33833.3 438.353 6.46417 2 0.00135803 210.087 1 temp/skin_01_60_UB.mzML2791 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005435595 1525 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724163 91327.3 236.969 2.36629 9 0.00109863 464.283 1 temp/bld_plt1_01_720_1.mzML1525 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00003136870 2517 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724137 242557.0 392.335 0.754151 8 0.000213623 283.263 1 temp/skin_10_30_OF.mzML2517 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 2485 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72413 21609.1 395.219 0.437164 5 0.00012207 279.232 1 temp/bld_plt1_01_60_1.mzML2485 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2225 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724129 117921.0 343.594 0.655747 6 0.000183105 279.232 1 temp/skin_09_90_FH.mzML2225 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1160 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.724124 195594.0 182.271 12.751 4 0.0038147 299.164 1 temp/skin_01_720_FH.mzML1160 1 CCMSLIB00005464123 613 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72412 267611.0 94.3796 79.8885 5 0.013504 169.049 1 temp/skin_04_360_UB.mzML613 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013651150 162 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.724114 171129.0 23.6907 1.91498 3 0.000411987 215.139 1 temp/skin_03_90_UB.mzML162 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003135932 1344 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724095 65393.6 208.168 3.33341 5 0.000610352 183.102 1 temp/skin_09_240_UB.mzML1344 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1296 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.724089 140687.0 200.159 11.7309 3 0.00350952 299.164 1 temp/skin_07_720_OF.mzML1296 1 CCMSLIB00006366743 629 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724075 28970.4 98.6556 12.5807 2 0.00366211 291.086 1 temp/skin_07_60_UB.mzML629 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013643526 159 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.724044 67494.4 23.7121 1.4185 4 0.000305176 215.139 1 temp/skin_03_0_OF.mzML159 1 CCMSLIB00010133734 884 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.724005 49749.6 134.008 2.19196 4 0.000732422 334.139 1 temp/skin_11_600_OF.mzML884 1 Golotimod ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 334.14 333.132 1.0 N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O """InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1""" CATMPQFFVNKDEY-YPMHNXCESA-N 3.0 Positive MCE-DRUG 334.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 CATMPQFFVNKDEY-YPMHNXCESA-N CATMPQFFVNKDEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133734 CCMSLIB00013653279 939 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723996 11350.8 142.33 5.20326 4 210.135 211.144 1 temp/bld_plt2_01_30_1.mzML939 1 related spectra of 'nortriptyline (Delta Mass:14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+2H 211.143 0.0 2.0 3.0 Positive PRIVATE-USER 211.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653279 CCMSLIB00006118423 698 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723981 359096.0 109.204 80.1593 2 0.0135498 169.05 1 temp/skin_04_30_FH.mzML698 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00000209584 958 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723979 103594.0 150.769 0.265936 5 4.57764e-05 172.133 1 temp/skin_01_360_FH.mzML958 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00003136870 2433 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723972 74916.7 376.591 1.40057 8 0.000396729 283.263 1 temp/skin_07_720_UB.mzML2433 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010133612 1874 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723971 44706.1 285.785 41.7069 2 0.0191956 460.269 1 temp/skin_11_120_OF.mzML1874 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00005765733 958 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723969 26193.9 144.95 1.94226 3 0.000411987 212.118 1 temp/bld_plt2_05_90_1.mzML958 1 Massbank:LU084502 1,3-Diphenylguanidine|1,2-diphenylguanidine ESI Hybrid FT Isolated Massbank Massbank M+H 212.118 0.0 1.0 102-06-7 N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) 3.0 Positive MASSBANK 212.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H13N3 OWRCNXZUPFZXOS-UHFFFAOYSA-N OWRCNXZUPFZXOS Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765733 CCMSLIB00010151338 2408 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723955 62699.2 381.874 0.996223 5 0.000396729 398.233 1 temp/derm_000092386.mzML2408 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00006118423 699 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723951 464165.0 108.577 80.7009 2 0.0136414 169.05 1 temp/skin_05_720_UB.mzML699 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010145118 302 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723945 39789.9 45.714 1.35357 2 0.000396729 293.098 1 temp/bld_plt1_trep_07_120_T1.mzML302 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013649036 1483 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723922 195016.0 229.531 0.31011 9 9.15527e-05 295.226 1 temp/skin_04_240_OF.mzML1483 1 CCMSLIB00013643816 1668 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723909 91396.6 254.623 3.58197 7 0.00100708 281.154 1 temp/skin_11_600_UB.mzML1668 1 CCMSLIB00006679960 2254 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723894 138130.0 344.031 0.538679 10 0.000152588 283.263 1 temp/skin_03_720_OF.mzML2254 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00006118423 707 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723891 584819.0 109.721 80.069 2 0.0135345 169.05 1 temp/skin_03_360_FH.mzML707 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013655151 416 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723889 33245.6 64.4301 2.72604 5 0.000640869 235.093 1 temp/bld_plt1_10_60_1.mzML416 1 CCMSLIB00005883946 447 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72387 19441.4 71.3631 64.5774 3 0.0132446 205.084 1 temp/skin_07_60_FH.mzML447 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003134570 564 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723869 81570.6 89.3891 24.6773 4 0.0040741 165.091 1 temp/skin_09_1440_FH.mzML564 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003136870 2498 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723867 220883.0 390.923 0.754151 8 0.000213623 283.263 1 temp/skin_10_60_UB.mzML2498 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1971 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723864 36967.8 307.508 3.83343 6 0.000701904 183.102 1 temp/skin_10_360_UB.mzML1971 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651150 152 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723859 132602.0 22.4775 2.5533 3 0.000549316 215.139 1 temp/skin_03_30_FH.mzML152 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005436253 1289 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723857 87731.6 196.478 0.398685 5 6.10352e-05 153.091 1 temp/skin_01_480_OF.mzML1289 1 AZELATE ESI Orbitrap Commercial Dorrestein Fernando Vargas M-2H2O+H 153.091 188.105 1.0 123-99-9 na OC(=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)""" 1.0 Positive GNPS-LIBRARY 153.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005436253 CCMSLIB00005435515 1532 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723854 454440.0 239.79 0.0 14 0.0 430.295 1 temp/derm_000092451.mzML1532 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00005464484 722 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723852 19530.1 112.839 0.547504 2 0.000106812 195.088 1 temp/bld_plt1_04_240_1.mzML722 1 CAFFEINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 195.088 194.08 1.0 58-08-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464484 CCMSLIB00003136493 471 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723851 24683.3 72.6222 1.7025 4 0.000350952 206.139 1 temp/skin_04_60_FH.mzML471 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00013644959 991 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72385 52621.4 147.474 2.79987 3 0.00088501 316.09 1 temp/bld_plt2_blk_02.mzML991 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00005738623 2234 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723835 123055.0 344.306 0.765038 7 0.000213623 279.232 1 temp/skin_04_360_UB.mzML2234 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010132844 1645 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723834 1241350.0 258.402 0.515624 9 0.000213623 414.301 1 temp/bld_plt1_01_600_1.mzML1645 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00006679470 145 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723808 21269.2 21.4707 1.81808 3 0.000350952 193.034 1 temp/skin_04_60_OF.mzML145 1 CITRIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037043 M+H 193.034 0.0 1.0 C(C(=O)O)C(CC(=O)O)(C(=O)O)O """InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)""" 3.0 positive MONA 193.034 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H8O7 KRKNYBCHXYNGOX-UHFFFAOYSA-N KRKNYBCHXYNGOX Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Fatty Acids and Conjugates Hydroxy fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679470 CCMSLIB00013643520 1175 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723795 204679.0 180.988 12.445 4 0.00372314 299.164 1 temp/skin_10_720_UB.mzML1175 1 CCMSLIB00005435780 322 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723784 41240.6 49.9374 2.90571 4 0.000915527 315.08 1 temp/bld_plt1_11_600_1.mzML322 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005731255 2495 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723782 31569.9 398.868 2.49569 6 0.000701904 281.248 1 temp/bld_plt1_04_240_1.mzML2495 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013651864 1518 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72377 56597.3 229.826 2.97232 8 0.000823975 277.216 1 temp/skin_09_360_FH.mzML1518 1 related spectra of 'alprostadil (Delta Mass:-60.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 277.216 0.0 1.0 3.0 Positive PRIVATE-USER 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651864 CCMSLIB00013654623 1036 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723767 30062.1 159.33 3.16375 4 0.000946045 299.027 1 temp/bld_plt2_02_1440_1.mzML1036 1 CCMSLIB00003135259 2806 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723757 35606.2 440.662 6.68207 2 0.00140381 210.087 1 temp/skin_08_120_OF.mzML2806 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003134732 2351 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723729 46872.6 364.961 3.76021 3 0.00112915 300.29 1 temp/skin_07_60_UB.mzML2351 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 1.0 544310 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) 3.0 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 CCMSLIB00013645027 1886 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723708 39893.9 293.659 0.82696 7 0.000244141 295.227 1 temp/skin_09_1440_FH.mzML1886 1 CCMSLIB00005738623 2234 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723677 112178.0 342.896 0.655747 6 0.000183105 279.232 1 temp/skin_05_120_OF.mzML2234 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006118423 725 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723675 451434.0 110.09 80.3398 3 0.0135803 169.05 1 temp/skin_03_90_UB.mzML725 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006581638 2220 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72367 164723.0 339.616 0.98362 9 0.000274658 279.232 1 temp/skin_09_360_FH.mzML2220 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00005738623 2412 ccms_peak/raw_data/leveltest_plt1_02_90_1_20200806111220.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723666 25136.9 382.206 0.655747 4 0.000183105 279.232 1 temp/leveltest_plt1_02_90_1_20200806111220.mzML2412 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651150 165 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72366 75399.6 24.2906 2.837 3 0.000610352 215.139 1 temp/skin_09_30_OF.mzML165 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013651275 1548 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723652 29738.3 241.134 1.43218 4 0.000259399 181.122 1 temp/skin_02_360_UB.mzML1548 1 CCMSLIB00013645344 1511 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723619 33139.0 237.678 82.9891 5 0.0150299 181.122 1 temp/skin_01_240_FH.mzML1511 1 CCMSLIB00013655151 420 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723617 28135.9 65.3833 2.46641 5 0.000579834 235.093 1 temp/bld_plt1_01_600_1.mzML420 1 CCMSLIB00005435514 1474 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723606 66248.0 233.242 0.612658 9 0.000274658 448.306 1 temp/derm_000092419.mzML1474 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00010145118 1503 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723605 35745.2 233.294 0.312362 2 9.15527e-05 293.098 1 temp/bld_plt2_09_0_1.mzML1503 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013655151 516 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723594 34299.0 79.3369 2.72604 5 0.000640869 235.093 1 temp/bld_plt1_08_30_1.mzML516 1 CCMSLIB00013645344 1540 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723588 64006.0 237.275 83.5788 5 0.0151367 181.122 1 temp/skin_07_720_OF.mzML1540 1 CCMSLIB00003135932 1836 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723577 48353.1 286.743 4.66678 5 0.000854492 183.102 1 temp/skin_04_60_OF.mzML1836 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2467 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723574 145778.0 377.616 0.215472 8 6.10352e-05 283.263 1 temp/skin_03_360_UB.mzML2467 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003139605 196 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72356 29682.3 29.8958 0.505615 5 9.15527e-05 181.072 1 temp/bld_plt1_11_30_1.mzML196 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00003135932 923 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723556 75366.2 144.838 2.8334 5 0.000518799 183.102 1 temp/skin_02_360_UB.mzML923 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2517 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723542 243289.0 391.357 1.07736 9 0.000305176 283.263 1 temp/skin_07_720_OF.mzML2517 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005746713 1135 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723502 77753.0 171.399 0.756259 4 0.000274658 363.18 1 temp/skin_11_30_FH.mzML1135 1 Massbank:PR304006 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005746713 CCMSLIB00004694538 445 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723491 26996.6 68.8932 63.9822 4 0.0131226 205.084 1 temp/skin_11_90_UB.mzML445 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003135259 2678 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723484 38459.8 424.789 7.40838 2 0.0015564 210.088 1 temp/bld_plt2_10_240_1.mzML2678 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006118423 704 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723467 403419.0 111.903 80.7009 2 0.0136414 169.05 1 temp/skin_08_120_UB.mzML704 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013654623 1043 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72346 41135.2 159.911 3.26581 5 0.000976562 299.027 1 temp/bld_plt2_05_120_1.mzML1043 1 CCMSLIB00013644068 1183 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723452 163795.0 183.242 1.80513 7 0.000442505 245.138 1 temp/skin_04_30_FH.mzML1183 1 CCMSLIB00003135932 1867 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723429 69157.8 284.474 4.75012 5 0.000869751 183.102 1 temp/skin_05_0_FH.mzML1867 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003139278 1456 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723417 109303.0 228.343 3.59728 9 0.00134277 373.274 1 temp/derm_000092451.mzML1456 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Nediljko Budisa Data deposited by daniel M+H-2H2O 373.275 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.275 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139278 CCMSLIB00005738623 2025 ccms_peak/raw_data/derm_000092419.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723414 25409.2 320.639 0.0 4 0.0 279.232 1 temp/derm_000092419.mzML2025 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003060632 1004 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723401 28588.6 155.945 0.112598 2 3.05176e-05 271.032 1 temp/bld_plt1_03_480_1.mzML1004 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00010147050 2375 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723391 29517.5 362.237 0.0 2 0.0 284.331 1 temp/skin_11_1440_OF.mzML2375 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00010145118 1256 ccms_peak/raw_data/bld_plt2_blk_03.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723349 27185.1 187.679 0.624725 2 0.000183105 293.098 1 temp/bld_plt2_blk_03.mzML1256 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005738623 2057 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723348 21959.4 327.898 1.09291 5 0.000305176 279.232 1 temp/bld_plt2_08_360_1.mzML2057 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136870 2513 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723336 85760.9 389.329 1.72377 8 0.000488281 283.263 1 temp/skin_05_90_OF.mzML2513 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013644068 1184 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723236 129025.0 183.556 1.4939 7 0.000366211 245.138 1 temp/skin_08_480_UB.mzML1184 1 CCMSLIB00005436240 113 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723213 53648.3 16.516 2.75833 2 0.00100708 365.106 1 temp/skin_07_30_FH.mzML113 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013651150 158 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72321 139994.0 23.3941 2.12775 3 0.000457764 215.139 1 temp/skin_11_360_OF.mzML158 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005436240 112 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723206 46898.5 16.6381 0.835858 2 0.000305176 365.105 1 temp/skin_01_90_UB.mzML112 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005733471 2342 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723196 43022.8 368.053 3.14673 5 0.00088501 281.248 1 temp/bld_plt2_09_90_1.mzML2342 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00010125664 2231 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723186 23581.6 344.312 1.61071 7 0.000427246 265.253 1 temp/skin_10_360_OF.mzML2231 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013643520 1292 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723176 99580.1 200.166 12.853 3 0.00384521 299.164 1 temp/skin_07_240_OF.mzML1292 1 CCMSLIB00006679960 2563 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723147 70303.0 392.622 1.29283 8 0.000366211 283.263 1 temp/skin_11_1440_OF.mzML2563 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00006680044 1508 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723141 82863.4 234.363 0.589904 11 0.000305176 517.331 1 temp/derm_000092432.mzML1508 1 TAUROURSODEOXYCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038724 M+NH4 517.331 0.0 1.0 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""" 3.0 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 CCMSLIB00006118423 705 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723137 383479.0 111.334 80.1593 2 0.0135498 169.05 1 temp/skin_10_600_UB.mzML705 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003134570 570 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723132 267410.0 87.2687 22.8288 4 0.00376892 165.091 1 temp/skin_09_90_OF_20200811221253.mzML570 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003134570 583 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723128 118752.0 89.0596 24.6773 4 0.0040741 165.091 1 temp/skin_05_90_UB.mzML583 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006679126 1192 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723112 145056.0 184.209 0.0924265 3 1.52588e-05 165.091 1 temp/skin_07_720_OF.mzML1192 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00013647456 1495 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723106 220165.0 229.473 1.55055 9 0.000457764 295.227 1 temp/skin_05_360_FH.mzML1495 1 CCMSLIB00010133612 1841 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723105 31557.8 285.589 43.033 2 0.0198059 460.269 1 temp/skin_05_240_FH.mzML1841 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00003135932 1662 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7231 71620.2 256.75 2.75007 5 0.00050354 183.102 1 temp/skin_04_240_OF.mzML1662 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 710 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723097 323674.0 109.926 80.2496 2 0.0135651 169.05 1 temp/skin_10_360_FH.mzML710 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00000221217 401 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723062 26021.5 61.4555 2.0968 3 0.000610352 291.086 1 temp/skin_02_1440_UB.mzML401 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003134570 523 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723052 38180.7 83.4144 23.1985 4 0.00382996 165.091 1 temp/skin_02_30_OF.mzML523 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013650598 2229 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723047 37025.6 352.202 1.8629 5 0.000411987 221.154 1 temp/bld_plt2_02_720_1.mzML2229 1 CCMSLIB00013651150 152 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.723044 145905.0 22.9072 2.2696 3 0.000488281 215.139 1 temp/skin_02_30_OF.mzML152 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003138966 1780 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723008 90793.1 272.86 2.49703 5 0.000427246 171.102 1 temp/skin_04_90_FH.mzML1780 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006116805 194 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723008 18031.7 29.8412 0.589884 4 0.000106812 181.072 1 temp/bld_plt2_10_240_1.mzML194 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116805 CCMSLIB00006118423 685 ccms_peak/raw_data/skin_08_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.723006 236324.0 109.285 78.9858 3 0.0133514 169.049 1 temp/skin_08_240_OF.mzML685 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003138424 1984 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722992 23405.4 315.147 30.2878 3 0.00921631 304.3 1 temp/bld_plt2_05_30_1.mzML1984 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006366743 493 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722983 18539.5 76.5258 12.0565 2 0.00350952 291.086 1 temp/skin_09_600_UB.mzML493 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013654502 603 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722972 22068.2 93.8575 2.40151 4 0.000564575 235.093 1 temp/bld_plt1_11_1440_1.mzML603 1 CCMSLIB00006367396 336 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722965 25766.4 52.1297 13.5242 3 0.00393677 291.086 1 temp/skin_04_240_OF.mzML336 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00006673974 960 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722964 415859.0 151.689 3.21048 6 0.000549316 171.102 1 temp/skin_10_60_UB.mzML960 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00005464584 1312 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722935 65522.7 206.655 0.420101 9 0.000152588 363.217 1 temp/bld_plt2_07_240_1.mzML1312 1 CORTISOL ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 363.217 362.209 1.0 50-23-7 [H][C@@]12CC[C@@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 1.0 Positive GNPS-MSMLS 363.217 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464584 CCMSLIB00000567955 1863 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722932 53326.3 291.901 1.95315 8 0.000549316 281.248 1 temp/skin_02_120_UB.mzML1863 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005464123 665 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722919 431364.0 104.566 80.5204 5 0.0136108 169.05 1 temp/skin_10_30_UB.mzML665 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005436240 115 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722903 77582.9 16.862 2.50757 2 0.000915527 365.106 1 temp/skin_02_90_OF.mzML115 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005464123 618 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722901 339392.0 94.8172 80.2496 4 0.0135651 169.05 1 temp/skin_03_600_UB.mzML618 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013651150 161 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722895 97746.6 23.4741 2.5533 3 0.000549316 215.139 1 temp/skin_07_240_UB.mzML161 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005884958 308 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722886 104743.0 47.027 73.0078 4 0.0133667 183.099 1 temp/skin_05_720_OF.mzML308 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003135932 1515 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722858 71235.2 234.169 3.58342 6 0.000656128 183.102 1 temp/skin_09_240_UB.mzML1515 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006673974 984 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722856 466038.0 152.046 3.1213 5 0.000534058 171.102 1 temp/skin_07_120_UB.mzML984 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00005464034 151 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722855 48646.7 22.2453 1.20419 5 0.000183105 152.057 1 temp/skin_04_600_OF.mzML151 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00010132841 1523 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72282 142400.0 235.302 0.0736605 11 3.05176e-05 414.3 1 temp/derm_000092417.mzML1523 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132841 CCMSLIB00010145118 104 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722819 116710.0 15.2565 0.0 2 0.0 293.098 1 temp/bld_plt2_03_120_1.mzML104 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005464123 689 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722806 635770.0 104.383 80.5204 5 0.0136108 169.05 1 temp/skin_03_480_OF.mzML689 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013642323 1861 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722799 43764.0 286.575 33.9053 5 0.00939941 277.216 1 temp/skin_03_240_FH.mzML1861 1 CCMSLIB00006118423 717 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722787 331826.0 111.134 79.7079 3 0.0134735 169.049 1 temp/skin_04_60_FH.mzML717 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003060628 1315 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722779 40675.0 200.164 0.196203 4 6.10352e-05 311.081 1 temp/derm_000092448.mzML1315 1 Sulfadimethoxine LC-ESI qTof Commercial Keyzers Bracegirdle M+H 311.081 0.0 1.0 3.0 Positive GNPS-LIBRARY 311.081 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060628 CCMSLIB00000567955 2573 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722769 28071.3 399.85 2.60419 6 0.000732422 281.248 1 temp/skin_10_1440_FH.mzML2573 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003138556 2369 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722769 41038.4 366.043 2.84557 4 0.000854492 300.29 1 temp/skin_05_90_OF.mzML2369 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00006118423 702 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722756 342116.0 109.073 80.7009 2 0.0136414 169.05 1 temp/skin_04_720_FH.mzML702 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005464034 158 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722756 50697.2 23.1781 1.90663 6 0.000289917 152.057 1 temp/skin_11_720_UB.mzML158 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00006118423 721 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722745 524372.0 110.714 80.5204 2 0.0136108 169.05 1 temp/skin_04_600_FH.mzML721 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010137482 983 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722727 83022.1 150.548 0.443226 5 7.62939e-05 172.133 1 temp/skin_08_360_FH.mzML983 1 gabapentin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 172.133 171.126 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010137482 CCMSLIB00013654053 1464 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722722 46480.5 228.531 3.63282 8 0.00100708 277.216 1 temp/skin_01_1440_UB.mzML1464 1 CCMSLIB00000205907 155 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722706 11105.2 22.7996 1.20282 2 0.000289917 241.031 1 temp/bld_plt1_08_240_1.mzML155 1 Massbank:CE000602 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205907 CCMSLIB00000222904 100 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722694 257519.0 14.8627 0.537485 2 0.00012207 227.114 1 temp/skin_04_30_UB.mzML100 1 Massbank:PR100073 L-Carnosine|beta-Ala-His|beta-Alanyl-L-histidine|L-Ignotine ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 227.114 0.0 1.0 305-84-0 NCCC(=O)N[C@H](C(O)=O)Cc(c1)ncn1 1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 3.0 Positive MASSBANK 227.114 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000222904 CCMSLIB00005463909 1869 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722637 59371.6 291.598 0.341667 9 0.00012207 357.279 1 temp/bld_plt2_trep_10_120_T3.mzML1869 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00003134570 533 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722626 121560.0 81.7519 23.5682 4 0.00389099 165.091 1 temp/skin_11_1440_FH.mzML533 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003137539 1204 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722617 324661.0 184.502 11.5497 3 0.00357056 309.144 1 temp/skin_09_90_FH.mzML1204 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00006681219 203 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722614 123805.0 30.1894 0.522803 5 9.15527e-05 175.119 1 temp/skin_02_360_OF.mzML203 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00006363238 743 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72261 51923.4 115.827 11.8103 2 0.00230408 195.088 1 temp/skin_03_240_FH.mzML743 1 Caffeine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 195.09 194.08 1.0 O=C1C2=C(N=CN2C)N(C(=O)N1C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1.0 Positive BMDMS-NP 195.09 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:CCMSLIB00006363238 CCMSLIB00013647456 1485 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722598 210271.0 229.643 2.27414 10 0.000671387 295.227 1 temp/skin_07_480_OF.mzML1485 1 CCMSLIB00005883695 1684 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722582 34105.3 263.093 87.3093 4 0.0154572 177.054 1 temp/derm_000092386.mzML1684 1 ASCORBATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 177.039 0.0 1.0 50-81-7 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 1.0 Positive GNPS-LIBRARY 177.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883695 CCMSLIB00006118423 714 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72256 290834.0 112.009 79.8885 3 0.013504 169.049 1 temp/skin_10_600_OF.mzML714 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005738623 2229 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722552 148733.0 344.673 1.31149 8 0.000366211 279.232 1 temp/skin_02_720_OF.mzML2229 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642506 1165 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722552 151225.0 183.2 3.4235 7 0.000839233 245.138 1 temp/skin_10_30_OF.mzML1165 1 CCMSLIB00013654763 1369 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722551 42964.3 213.874 0.672774 2 0.000183105 272.165 1 temp/bld_plt1_09_600_1.mzML1369 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013643520 1161 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722517 199521.0 181.89 13.1591 4 0.00393677 299.164 1 temp/skin_08_30_FH.mzML1161 1 CCMSLIB00000221217 512 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722513 27579.2 79.0351 2.621 3 0.000762939 291.086 1 temp/skin_07_240_UB.mzML512 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010141355 2129 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722512 28179.9 329.289 0.490377 2 0.000152588 311.164 1 temp/skin_10_1440_UB.mzML2129 1 Avobenzone ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 311.164 310.157 1.0 COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1 """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""" XNEFYCZVKIDDMS-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010141355 CCMSLIB00005464123 612 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722505 303372.0 93.9974 79.3469 4 0.0134125 169.049 1 temp/skin_03_120_OF.mzML612 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010138889 1632 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722491 338958.0 258.139 0.441963 10 0.000183105 414.3 1 temp/bld_plt2_04_720_1.mzML1632 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 0.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010138889 CCMSLIB00003139097 2465 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722491 23838.3 380.473 0.496604 4 0.000152588 307.263 1 temp/skin_05_360_FH.mzML2465 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 1.0 1783842 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- 3.0 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 CCMSLIB00013651275 1568 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722472 39122.7 241.896 1.68492 5 0.000305176 181.122 1 temp/skin_09_1440_OF.mzML1568 1 CCMSLIB00010133244 110 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722453 532655.0 16.5685 0.778778 6 0.000183105 235.119 1 temp/skin_02_360_FH.mzML110 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005884957 368 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722449 99073.6 55.9516 73.8412 4 0.0135193 183.1 1 temp/skin_11_0_OF.mzML368 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003136870 2530 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722443 150228.0 391.944 1.83151 9 0.000518799 283.264 1 temp/skin_07_720_UB.mzML2530 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005884957 1087 ccms_peak/raw_data/derm_000092416.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72244 68027.3 165.43 86.0925 5 0.0157623 183.102 1 temp/derm_000092416.mzML1087 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005435515 1481 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722431 62043.7 232.816 1.20568 7 0.000518799 430.296 1 temp/bld_plt1_10_120_1.mzML1481 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00005436240 111 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72241 53215.8 16.4155 1.25379 2 0.000457764 365.105 1 temp/skin_02_600_OF.mzML111 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135932 1696 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722403 46923.3 262.724 3.25008 5 0.000595093 183.102 1 temp/skin_02_600_FH.mzML1696 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679126 1188 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722401 172226.0 184.648 0.739412 3 0.00012207 165.091 1 temp/skin_07_600_OF.mzML1188 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00000209584 952 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722391 86016.6 150.258 1.32968 5 0.000228882 172.133 1 temp/skin_01_600_FH.mzML952 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00006679420 1537 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722374 79260.6 238.968 0.252788 2 4.57764e-05 181.086 1 temp/skin_07_600_FH.mzML1537 1 PROPYLPARABEN ESI Orbitrap isolated MoNA MoNA:MoNA037480 M+H 181.086 0.0 1.0 CCCOC(=O)C1=CC=C(C=C1)O """InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3""" 3.0 positive MONA 181.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O3 QELSKZZBTMNZEB-UHFFFAOYSA-N QELSKZZBTMNZEB Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679420 CCMSLIB00013647483 1461 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722342 145622.0 228.842 2.17077 8 0.000640869 295.227 1 temp/skin_02_0_UB.mzML1461 1 CCMSLIB00003138424 2014 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722306 31838.6 317.094 29.1846 3 0.00888062 304.3 1 temp/derm_000092376.mzML2014 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010144920 1845 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722299 31454.7 284.033 0.479384 3 0.000152588 318.3 1 temp/skin_04_240_UB.mzML1845 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00010128712 214 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722294 98596.3 31.882 1.27659 5 0.000289917 227.103 1 temp/skin_03_600_FH.mzML214 1 Carbidopa LC-ESI Orbitrap Crude Pieter C. Dorrestein Nina Zhao M+H 227.103 226.095 1.0 28860-95-9 34359 O=C(O)[C@@](NN)(Cc1cc(O)c(O)cc1)C InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1 3.0 Positive GNPS-LIBRARY 227.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N2O4 TZFNLOMSOLWIDK-JTQLQIEISA-N TZFNLOMSOLWIDK Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128712 CCMSLIB00005733471 1895 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722263 18549.0 293.668 1.51911 5 0.000427246 281.247 1 temp/skin_07_240_OF.mzML1895 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00013647437 2160 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722263 56351.4 336.881 2.17077 8 0.000640869 295.227 1 temp/skin_08_60_FH.mzML2160 1 CCMSLIB00005884958 179 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722254 82897.9 27.0279 84.5923 4 0.0154877 183.101 1 temp/skin_01_90_FH.mzML179 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003135932 1360 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722227 66795.5 208.365 3.25008 5 0.000595093 183.102 1 temp/skin_09_480_FH.mzML1360 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2505 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722221 536507.0 391.761 1.07736 9 0.000305176 283.263 1 temp/skin_07_1440_OF.mzML2505 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 905 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722211 88878.0 141.885 2.5834 5 0.000473022 183.101 1 temp/skin_02_480_OF.mzML905 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010145118 92 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722206 58712.7 13.8234 0.520604 3 0.000152588 293.098 1 temp/bld_plt1_01_600_1.mzML92 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000578056 944 ccms_peak/raw_data/diphen_calcurve_blk_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722204 74764.5 140.599 79.886 4 0.013031 163.133 1 temp/diphen_calcurve_blk_1.mzML944 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00013645927 1513 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722198 228205.0 228.801 0.10337 8 3.05176e-05 295.227 1 temp/skin_11_30_OF.mzML1513 1 CCMSLIB00010149160 2126 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722192 43648.0 329.117 0.0 5 0.0 600.468 1 temp/skin_05_60_FH.mzML2126 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005464276 90 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72218 76267.6 13.5207 1.31804 5 0.000213623 162.076 1 temp/skin_01_1440_FH.mzML90 1 GLUCOSAMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-H2O+H 162.076 179.079 1.0 66-84-2 N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O """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""" 1.0 Positive GNPS-MSMLS 162.076 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13NO5 MSWZFWKMSRAUBD-IVMDWMLBSA-N MSWZFWKMSRAUBD Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464276 CCMSLIB00013642900 1622 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722176 142481.0 249.308 5.03239 3 0.00149536 297.149 1 temp/skin_04_1440_UB.mzML1622 1 CCMSLIB00003135932 1956 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722176 56572.9 301.005 2.66673 5 0.000488281 183.101 1 temp/skin_04_360_UB.mzML1956 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642326 1850 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72217 18982.9 287.274 11.0085 6 0.00305176 277.216 1 temp/skin_05_480_OF.mzML1850 1 CCMSLIB00003135932 199 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72215 96947.5 29.5162 3.33341 5 0.000610352 183.102 1 temp/skin_10_480_OF.mzML199 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010152594 2234 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722146 276566.0 341.157 0.874557 2 0.000244141 279.159 1 temp/skin_07_360_UB.mzML2234 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013645344 1559 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722145 104481.0 236.326 84.7584 5 0.0153503 181.122 1 temp/skin_11_240_OF.mzML1559 1 CCMSLIB00005464123 673 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722142 252020.0 107.214 80.8814 4 0.0136719 169.05 1 temp/skin_08_120_OF.mzML673 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013651275 1557 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722136 27618.7 243.518 2.0219 5 0.000366211 181.122 1 temp/skin_01_90_UB.mzML1557 1 CCMSLIB00000567955 1862 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722131 30341.3 291.511 1.41061 6 0.000396729 281.247 1 temp/skin_01_90_UB.mzML1862 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013642318 1649 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722127 37267.3 254.667 8.36645 7 0.00231934 277.216 1 temp/skin_02_600_UB.mzML1649 1 CCMSLIB00006118423 734 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722115 822522.0 112.156 80.5204 2 0.0136108 169.05 1 temp/skin_03_720_OF.mzML734 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010140012 1416 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722113 23467.9 219.577 0.779384 3 0.000213623 274.092 1 temp/bld_plt1_01_720_1.mzML1416 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00010145118 544 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722097 26719.1 81.0275 1.04121 2 0.000305176 293.098 1 temp/bld_plt2_trep_07_120_T1.mzML544 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013651299 1819 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722093 106953.0 284.371 0.861948 3 0.000396729 460.269 1 temp/skin_05_720_FH.mzML1819 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00000567955 2164 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72208 26760.1 334.23 2.06165 6 0.000579834 281.248 1 temp/skin_09_1440_OF.mzML2164 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 447 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722067 345941.0 70.0477 2.66673 5 0.000488281 183.101 1 temp/skin_10_720_FH.mzML447 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655185 968 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722057 26209.4 147.823 1.89322 5 0.000518799 274.031 1 temp/bld_plt1_01_720_1.mzML968 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003134570 583 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722056 52008.5 91.6557 24.1227 4 0.00398254 165.091 1 temp/skin_02_600_OF.mzML583 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003136870 2464 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722056 105072.0 377.582 0.754151 9 0.000213623 283.263 1 temp/skin_03_90_FH.mzML2464 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005774649 2200 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722047 89534.8 340.08 0.670262 5 0.000183105 273.185 1 temp/skin_02_720_OF.mzML2200 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00006118423 711 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.722041 174103.0 111.794 80.3398 3 0.0135803 169.05 1 temp/skin_07_0_OF.mzML711 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013643520 1312 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722007 147480.0 199.714 11.7309 3 0.00350952 299.164 1 temp/skin_03_0_UB.mzML1312 1 CCMSLIB00013645344 1511 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.722007 45639.9 236.5 85.0111 5 0.0153961 181.122 1 temp/skin_05_720_FH.mzML1511 1 CCMSLIB00010132843 1527 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721995 870643.0 236.122 0.294642 10 0.00012207 414.3 1 temp/derm_000092421.mzML1527 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00013654090 2731 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721978 29363.1 434.86 3.19452 6 0.00100708 315.253 1 temp/bld_plt2_01_240_1.mzML2731 1 related spectra of 'alprostadil (Delta Mass:-21.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 315.252 0.0 1.0 3.0 Positive PRIVATE-USER 315.252 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654090 CCMSLIB00000424785 322 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721969 19514.5 49.5914 5.64607 2 0.00102234 181.072 1 temp/bld_plt1_trep_10_120_T1.mzML322 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00000567955 2849 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721957 39586.7 453.124 2.49569 7 0.000701904 281.248 1 temp/bld_plt1_04_60_1.mzML2849 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000221217 464 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721953 28114.7 72.0817 1.99196 3 0.000579834 291.086 1 temp/skin_05_480_OF.mzML464 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135932 1779 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72194 40307.1 272.415 4.75012 5 0.000869751 183.102 1 temp/skin_05_600_OF.mzML1779 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000572685 1582 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721926 76983.4 246.458 52.1659 3 0.0155029 297.169 1 temp/skin_02_0_OF.mzML1582 1 MoNA:659749 17a-Ethynylestradiol LC-ESI qTof Isolated MoNA MoNA M+H 297.185 296.178 1.0 CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O InChI=1S/C20H24O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3 3.0 Positive MONA 297.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze BFPYWIDHMRZLRN-UHFFFAOYSA-N BFPYWIDHMRZLRN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000572685 CCMSLIB00005464123 510 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721921 38720.5 81.6036 81.3328 5 0.0137482 169.05 1 temp/skin_01_30_OF.mzML510 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013646217 2432 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721872 42986.3 372.751 0.694689 7 0.000274658 395.368 1 temp/skin_11_1440_FH.mzML2432 1 CCMSLIB00013651299 1807 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721846 152827.0 284.415 0.265215 3 0.00012207 460.27 1 temp/bld_plt1_01_60_1.mzML1807 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005464123 709 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721844 230138.0 110.102 79.7079 4 0.0134735 169.049 1 temp/skin_07_240_UB.mzML709 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005738623 2676 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721842 21596.3 427.125 0.327873 4 9.15527e-05 279.232 1 temp/bld_plt1_08_30_1.mzML2676 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010125664 2459 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72183 15842.1 390.328 0.345152 5 9.15527e-05 265.253 1 temp/bld_plt2_04_1440_1.mzML2459 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00005738623 1703 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721822 58457.1 264.288 0.437164 6 0.00012207 279.232 1 temp/skin_03_0_OF.mzML1703 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013645344 1545 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721815 89142.5 237.187 84.1686 5 0.0152435 181.122 1 temp/skin_10_480_OF.mzML1545 1 CCMSLIB00003137276 155 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721812 26880.3 23.0087 18.0632 6 0.00274658 152.057 1 temp/skin_01_480_UB.mzML155 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 152.054 0.0 1.0 73405 3.0 Positive GNPS-NIST14-MATCHES 152.054 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137276 CCMSLIB00006118423 706 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721784 446119.0 112.596 80.5204 2 0.0136108 169.05 1 temp/skin_10_30_OF.mzML706 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006118423 725 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721781 1172250.0 111.687 80.2496 2 0.0135651 169.05 1 temp/skin_11_600_FH.mzML725 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005738623 2255 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721778 189364.0 342.749 0.546456 7 0.000152588 279.232 1 temp/skin_11_1440_UB.mzML2255 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 687 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721772 415820.0 104.618 80.9717 5 0.0136871 169.05 1 temp/skin_07_360_UB.mzML687 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013643520 1306 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721762 142338.0 200.28 12.649 3 0.00378418 299.164 1 temp/skin_09_720_OF.mzML1306 1 CCMSLIB00005464123 694 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721754 177451.0 110.052 81.1522 4 0.0137177 169.05 1 temp/skin_07_90_FH.mzML694 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005883946 449 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721752 23052.9 68.6489 63.9078 3 0.0131073 205.084 1 temp/skin_03_240_OF.mzML449 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003135932 1758 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721746 40349.3 273.457 3.16674 5 0.000579834 183.102 1 temp/skin_08_1440_UB.mzML1758 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654623 1072 ccms_peak/raw_data/skin_blank_12.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721729 35339.6 158.285 2.95964 5 0.00088501 299.027 1 temp/skin_blank_12.mzML1072 1 CCMSLIB00006118423 705 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721722 390689.0 108.188 80.4301 2 0.0135956 169.05 1 temp/skin_05_360_OF.mzML705 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010129864 2045 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72172 37797.4 316.815 2.14641 4 0.00088501 412.322 1 temp/skin_10_720_OF.mzML2045 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00005435514 1479 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721677 123064.0 224.129 0.476512 13 0.000213623 448.306 1 temp/derm_000092423.mzML1479 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00000211059 1790 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721673 240845.0 282.755 52.2988 3 0.0188904 361.22 1 temp/bld_plt1_03_360_1.mzML1790 1 Massbank:EA278308 Prednisolone|1-Dehydrohydrocortisone|(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 361.201 0.0 1.0 50-24-8 C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C 1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 3.0 Positive MASSBANK 361.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H28O5 OIGNJSKKLXVSLS-VWUMJDOOSA-N OIGNJSKKLXVSLS Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000211059 CCMSLIB00005738636 202 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72167 29084.6 32.1018 0.346605 3 7.62939e-05 220.118 1 temp/bld_plt1_01_0_1.mzML202 1 Massbank:RP012301 Pantothenic acid|D-pantothenic acid|3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid ESI qTof Isolated Massbank Massbank M+H 220.118 0.0 1.0 61-67-6 CC(C)(CO)C(O)C(=O)NCCC(O)=O 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) 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00005738636 CCMSLIB00003135932 1144 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721668 164835.0 176.924 3.41675 5 0.00062561 183.102 1 temp/skin_05_1440_OF.mzML1144 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 2133 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721667 27528.1 328.869 1.95315 7 0.000549316 281.248 1 temp/skin_10_720_UB.mzML2133 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005464123 707 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721667 252475.0 111.186 79.6177 4 0.0134583 169.049 1 temp/skin_07_240_OF.mzML707 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006118423 716 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721611 375508.0 109.791 79.4371 2 0.0134277 169.049 1 temp/skin_05_90_UB.mzML716 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003136870 2493 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721605 71702.4 378.91 1.18509 8 0.000335693 283.263 1 temp/skin_11_90_FH.mzML2493 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010108593 294 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721588 91562.0 45.5144 2.66431 3 0.000442505 166.086 1 temp/bld_plt1_trep_09_120_T1.mzML294 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010138889 1483 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721587 123218.0 235.601 0.220982 11 9.15527e-05 414.3 1 temp/derm_000092379.mzML1483 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 0.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010138889 CCMSLIB00005464123 705 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721565 388310.0 111.363 80.3398 4 0.0135803 169.05 1 temp/skin_10_1440_FH.mzML705 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006581638 1799 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72156 36307.9 277.591 0.327873 6 9.15527e-05 279.232 1 temp/skin_09_60_FH.mzML1799 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00003134570 567 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721554 90756.0 88.2676 24.4924 4 0.00404358 165.091 1 temp/skin_08_720_FH.mzML567 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013643520 1300 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721546 167086.0 199.889 11.7309 3 0.00350952 299.164 1 temp/skin_05_240_UB.mzML1300 1 CCMSLIB00003137539 1189 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721538 745563.0 184.687 11.8458 3 0.00366211 309.144 1 temp/skin_04_0_FH.mzML1189 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00013643816 1644 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721524 81674.1 254.253 3.79906 7 0.00106812 281.154 1 temp/skin_01_60_OF.mzML1644 1 CCMSLIB00013643816 1639 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721518 36290.7 255.327 3.47342 5 0.000976562 281.154 1 temp/skin_01_360_UB.mzML1639 1 CCMSLIB00006118423 690 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721518 539573.0 106.466 80.2496 2 0.0135651 169.05 1 temp/skin_11_1440_OF.mzML690 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013643526 158 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721514 244540.0 23.2783 0.709251 4 0.000152588 215.139 1 temp/skin_07_360_FH.mzML158 1 CCMSLIB00013655185 961 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721495 40885.3 147.162 2.45005 5 0.000671387 274.031 1 temp/bld_plt2_trep_09_120_T3.mzML961 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003137539 1171 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721488 316293.0 183.336 11.451 3 0.00354004 309.144 1 temp/skin_09_0_UB.mzML1171 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00006679960 2492 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721482 145998.0 389.316 1.61604 9 0.000457764 283.263 1 temp/skin_08_120_OF.mzML2492 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013642322 1504 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721478 31631.8 231.141 29.1719 7 0.00808716 277.216 1 temp/skin_05_360_UB.mzML1504 1 CCMSLIB00003134570 592 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721477 80093.5 91.2147 23.753 4 0.00392151 165.091 1 temp/skin_03_0_FH.mzML592 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006553938 2389 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72147 27114.8 371.521 8.46354 4 0.00238037 281.248 1 temp/skin_07_360_FH.mzML2389 1 linoleic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 281.25 280.24 1.0 O=C(O)CCCCCCCC=CCC=CCCCCC InChI=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) 1.0 Positive BMDMS-NP 281.25 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-UHFFFAOYSA-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:CCMSLIB00006553938 CCMSLIB00010149160 2201 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721467 60284.4 348.336 0.50823 4 0.000305176 600.468 1 temp/derm_000092451.mzML2201 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010145118 74 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721461 34503.3 11.2383 0.624725 2 0.000183105 293.098 1 temp/bld_plt1_05_1440_1.mzML74 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000567955 2605 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721456 108664.0 411.781 2.92972 7 0.000823975 281.248 1 temp/bld_plt2_07_720_1.mzML2605 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 1837 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72145 43993.4 284.238 0.437164 5 0.00012207 279.232 1 temp/skin_02_60_UB.mzML1837 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013647456 1907 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721448 66224.6 292.998 2.791 9 0.000823975 295.227 1 temp/skin_05_1440_UB.mzML1907 1 CCMSLIB00003134570 582 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721442 73942.2 92.0525 23.6606 4 0.00390625 165.091 1 temp/skin_10_1440_OF.mzML582 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135932 930 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721423 95619.3 144.406 2.75007 5 0.00050354 183.102 1 temp/skin_01_60_FH.mzML930 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 619 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721422 94694.6 93.6445 23.4758 4 0.00387573 165.091 1 temp/skin_11_0_FH.mzML619 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013642312 1901 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721395 16965.6 293.802 14.421 5 0.0039978 277.216 1 temp/skin_04_480_OF.mzML1901 1 CCMSLIB00005464123 611 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721383 241776.0 95.8369 79.9787 4 0.0135193 169.05 1 temp/skin_10_240_OF.mzML611 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013648836 1816 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721372 59747.2 277.422 0.62022 6 0.000183105 295.227 1 temp/skin_04_480_FH.mzML1816 1 CCMSLIB00010118559 1589 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721355 108508.0 243.146 2.40785 6 0.000411987 171.102 1 temp/skin_02_1440_UB.mzML1589 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00006119665 731 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721355 19387.1 112.414 0.15643 2 3.05176e-05 195.088 1 temp/bld_plt2_04_0_1.mzML731 1 Caffeine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 195.088 0.0 1.0 Cn1cnc2c1c(=O)n(c(=O)n2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 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:CCMSLIB00006119665 CCMSLIB00003134570 613 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721336 162033.0 94.0027 23.753 4 0.00392151 165.091 1 temp/skin_03_360_UB.mzML613 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010132843 1546 ccms_peak/raw_data/derm_000092375.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721334 97859.2 235.766 0.368303 10 0.000152588 414.3 1 temp/derm_000092375.mzML1546 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00010150329 2413 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721311 60302.6 371.106 0.654672 4 0.000213623 326.306 1 temp/skin_09_30_FH.mzML2413 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150329 CCMSLIB00003135932 198 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721309 75860.0 29.333 3.41675 5 0.00062561 183.102 1 temp/skin_07_360_FH.mzML198 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00004719142 3996 ccms_peak/raw_data/diphen_1ugmL_test_LC_retention_correct.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7213 165737.0 612.992 5.76045 2 0.00138855 241.05 1 temp/diphen_1ugmL_test_LC_retention_correct.mzML3996 1 danthron ESI-QTOF isolated MoNA MoNA:VF-NPL-QTOF001459 [M+H]+ 241.049 0.0 1.0 InChI=1S/C14H8O4/c159513711(9)14(18)128(13(7)17)42610(12)16/h16,1516H 3.0 positive MONA 241.049 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004719142 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721292 80974.0 16.349 1.00303 2 0.000366211 365.105 1 temp/skin_11_600_OF.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135932 886 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721274 103697.0 136.897 2.33339 5 0.000427246 183.101 1 temp/skin_05_240_UB.mzML886 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 568 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721268 220006.0 90.6018 80.7009 5 0.0136414 169.05 1 temp/skin_04_60_OF.mzML568 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013643526 161 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721255 181217.0 24.2154 0.212775 4 4.57764e-05 215.139 1 temp/skin_11_1440_FH.mzML161 1 CCMSLIB00013647776 1854 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721251 100130.0 295.086 3.91516 7 0.00100708 257.227 1 temp/bld_plt1_trep_10_120_T1.mzML1854 1 CCMSLIB00003135932 1901 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721245 45873.6 289.889 3.58342 5 0.000656128 183.102 1 temp/skin_11_120_OF.mzML1901 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005883695 1675 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721227 62920.7 263.181 89.2055 3 0.0157928 177.055 1 temp/bld_plt2_02_30_1.mzML1675 1 ASCORBATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 177.039 0.0 1.0 50-81-7 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 1.0 Positive GNPS-LIBRARY 177.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883695 CCMSLIB00013655185 964 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7212 45256.3 147.186 2.67278 6 0.000732422 274.031 1 temp/bld_plt2_04_120_1.mzML964 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003139097 2474 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721199 41296.5 380.062 1.19185 4 0.000366211 307.263 1 temp/skin_11_600_UB.mzML2474 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 1.0 1783842 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- 3.0 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 CCMSLIB00003139005 263 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721195 68838.5 39.073 1.68538 4 0.000305176 181.072 1 temp/skin_07_360_UB.mzML263 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00003136870 2511 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721178 170182.0 392.389 1.72377 8 0.000488281 283.263 1 temp/skin_01_1440_UB.mzML2511 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000567955 2591 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721166 182131.0 412.363 1.73613 8 0.000488281 281.247 1 temp/bld_plt1_01_60_1.mzML2591 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013643520 1287 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721156 144769.0 199.768 12.139 3 0.00363159 299.164 1 temp/skin_04_0_FH.mzML1287 1 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72115 72016.0 16.0203 2.00606 3 0.000732422 365.106 1 temp/skin_05_1440_UB.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00006679595 387 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721134 27692.1 59.2152 0.421346 2 7.62939e-05 181.072 1 temp/bld_plt2_05_90_1.mzML387 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00006118423 699 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721133 423341.0 108.233 79.8885 2 0.013504 169.049 1 temp/skin_11_90_UB.mzML699 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006118423 705 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721132 361640.0 108.128 80.2496 2 0.0135651 169.05 1 temp/skin_05_120_OF.mzML705 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135932 1526 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72113 73822.0 234.668 4.0001 5 0.000732422 183.102 1 temp/skin_03_30_UB.mzML1526 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000577480 2159 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721125 69055.1 337.027 8.62018 2 0.00369263 428.374 1 temp/skin_10_360_UB.mzML2159 1 Sorbitane Monooleate - Polysorbate 20 in-source fragment LC-ESI qTof Lysate PDorrestein AMelnik M+H 428.37 0.0 0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 3.0 Positive GNPS-LIBRARY 428.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H44O6 NWGKJDSIEKMTRX-UHFFFAOYSA-N NWGKJDSIEKMTRX Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577480 CCMSLIB00010124262 2577 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721084 49514.3 406.924 8.09549 6 0.00183105 226.18 1 temp/derm_000092447.mzML2577 1 VITAMIN K1 CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1.0 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3.0 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010124262 CCMSLIB00000567955 2555 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721078 26120.1 397.993 2.06165 6 0.000579834 281.248 1 temp/skin_02_1440_FH.mzML2555 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 2192 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721062 188193.0 342.345 0.109291 7 3.05176e-05 279.232 1 temp/skin_07_1440_UB.mzML2192 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005736064 2571 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721062 252972.0 413.145 2.17016 10 0.000610352 281.248 1 temp/bld_plt1_01_120_1.mzML2571 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003135932 1333 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721055 54899.1 207.777 4.16677 5 0.000762939 183.102 1 temp/skin_09_360_UB.mzML1333 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013646104 2106 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721053 68223.2 318.198 14.4095 9 0.00445557 309.206 1 temp/skin_11_90_FH.mzML2106 1 CCMSLIB00005436240 105 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.721043 24057.0 15.6022 1.67172 2 0.000610352 365.106 1 temp/derm_000092383.mzML105 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013643520 1273 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721028 134072.0 199.87 12.139 3 0.00363159 299.164 1 temp/skin_01_90_UB.mzML1273 1 CCMSLIB00013654421 1571 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.721025 64987.1 244.852 1.29325 4 0.000366211 283.17 1 temp/skin_07_1440_OF.mzML1571 1 CCMSLIB00010132847 1663 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720994 110946.0 259.065 0.141183 12 6.10352e-05 432.311 1 temp/bld_plt2_04_90_1.mzML1663 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 432.311 449.314 1.0 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 3.0 Positive MCE-DRUG 432.311 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:CCMSLIB00010132847 CCMSLIB00000578056 1090 ccms_peak/raw_data/diphen_calcurve_1000ngmL_2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720967 28456.3 160.265 79.2312 4 0.0129242 163.133 1 temp/diphen_calcurve_1000ngmL_2.mzML1090 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00013650663 2134 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720965 128559.0 324.805 1.24327 6 0.000289917 233.19 1 temp/skin_03_0_UB.mzML2134 1 CCMSLIB00006118423 709 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720964 240835.0 109.505 80.4301 3 0.0135956 169.05 1 temp/skin_09_720_FH.mzML709 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00000221217 435 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720961 33723.2 68.6566 2.30648 3 0.000671387 291.086 1 temp/skin_10_1440_OF.mzML435 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010114338 2665 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720954 19648.7 412.076 1.61071 6 0.000427246 265.253 1 temp/skin_11_360_FH.mzML2665 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00005774649 2217 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720946 46557.5 340.059 0.781972 2 0.000213623 273.185 1 temp/skin_11_90_UB.mzML2217 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00006118423 697 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720937 331282.0 109.536 80.5204 2 0.0136108 169.05 1 temp/skin_02_480_UB.mzML697 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013655185 949 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720933 35258.0 147.761 2.45005 5 0.000671387 274.031 1 temp/bld_plt2_07_0_1.mzML949 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00006366743 468 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72093 22075.7 72.8508 12.5807 2 0.00366211 291.086 1 temp/skin_04_360_OF.mzML468 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00003135259 3026 ccms_peak/raw_data/skin_blank_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720923 30153.2 453.406 6.17365 2 0.001297 210.087 1 temp/skin_blank_05.mzML3026 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006118423 721 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720905 519581.0 111.621 80.1593 2 0.0135498 169.05 1 temp/skin_05_480_UB.mzML721 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006118423 701 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720902 164548.0 110.642 79.7982 2 0.0134888 169.049 1 temp/skin_01_120_OF.mzML701 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013645104 1913 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720897 55224.7 293.907 3.30785 7 0.000976562 295.227 1 temp/skin_03_1440_OF.mzML1913 1 CCMSLIB00013651150 156 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720892 169836.0 23.2835 1.77313 3 0.00038147 215.139 1 temp/skin_05_240_FH.mzML156 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006675448 374 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720888 52609.3 58.2167 0.820391 3 0.000335693 409.187 1 temp/bld_plt1_11_90_1.mzML374 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00013655185 989 ccms_peak/raw_data/skin_blank_25.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720878 36410.4 146.28 0.779561 5 0.000213623 274.03 1 temp/skin_blank_25.mzML989 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00000211059 1498 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720866 204903.0 236.881 51.5384 3 0.0186157 361.22 1 temp/bld_plt2_03_720_1.mzML1498 1 Massbank:EA278308 Prednisolone|1-Dehydrohydrocortisone|(8S,9S,10R,11S,13S,14S,17R)-10,13-dimethyl-11,17-bis(oxidanyl)-17-(2-oxidanylethanoyl)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 361.201 0.0 1.0 50-24-8 C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C 1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 3.0 Positive MASSBANK 361.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H28O5 OIGNJSKKLXVSLS-VWUMJDOOSA-N OIGNJSKKLXVSLS Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000211059 CCMSLIB00006118423 714 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720856 207403.0 111.031 79.7982 2 0.0134888 169.049 1 temp/skin_01_480_OF.mzML714 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013643520 1290 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720847 133876.0 200.529 13.1591 3 0.00393677 299.164 1 temp/skin_01_1440_OF.mzML1290 1 CCMSLIB00005436240 113 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720843 184373.0 16.6323 1.42096 2 0.000518799 365.106 1 temp/skin_04_60_FH.mzML113 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135259 2479 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720829 32123.1 394.686 6.7547 2 0.00141907 210.087 1 temp/bld_plt1_05_1440_1.mzML2479 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1985 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720822 63157.5 306.786 3.83343 5 0.000701904 183.102 1 temp/skin_01_60_OF.mzML1985 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136765 2156 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720817 73602.1 342.73 1.18509 9 0.000335693 283.263 1 temp/bld_plt1_10_60_1.mzML2156 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010147050 2299 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720784 38791.3 349.92 0.536655 2 0.000152588 284.331 1 temp/skin_11_240_OF.mzML2299 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00005884958 349 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72078 93433.2 53.9058 72.9244 4 0.0133514 183.099 1 temp/skin_09_240_UB.mzML349 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00006118423 697 ccms_peak/raw_data/skin_01_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720764 238903.0 110.632 79.9787 2 0.0135193 169.05 1 temp/skin_01_1440_OF.mzML697 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013654623 1070 ccms_peak/raw_data/skin_blank_24.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720759 43640.8 157.881 2.85758 5 0.000854492 299.027 1 temp/skin_blank_24.mzML1070 1 CCMSLIB00013643526 159 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720755 104321.0 23.3125 0.638326 4 0.000137329 215.139 1 temp/skin_10_120_FH.mzML159 1 CCMSLIB00003135969 1562 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720754 103924.0 243.775 3.21046 6 0.000549316 171.101 1 temp/skin_07_480_FH.mzML1562 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Chris Turck Data deposited by fevargas M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135969 CCMSLIB00004680092 1247 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720753 54878.8 192.117 3.03622 2 0.00131226 432.202 1 temp/bld_plt1_01_720_1.mzML1247 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00010150328 2412 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720746 59364.5 373.573 0.0935246 5 3.05176e-05 326.305 1 temp/skin_09_480_FH.mzML2412 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150328 CCMSLIB00010147050 2353 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720735 35304.5 358.09 0.321993 2 9.15527e-05 284.331 1 temp/skin_11_60_OF.mzML2353 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00005464034 152 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720712 42112.9 22.6422 2.20768 5 0.000335693 152.057 1 temp/skin_03_60_OF.mzML152 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00003135932 1357 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720673 85765.5 208.293 3.75009 5 0.000686646 183.102 1 temp/skin_04_0_UB.mzML1357 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655185 958 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720657 42692.1 147.607 2.33868 5 0.000640869 274.031 1 temp/bld_plt1_08_600_1.mzML958 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005736064 1866 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720645 69240.7 290.567 2.38718 7 0.000671387 281.248 1 temp/skin_08_120_UB.mzML1866 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00003134570 527 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72064 78542.9 81.19 23.6606 4 0.00390625 165.091 1 temp/skin_09_30_FH.mzML527 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006366743 337 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720622 17904.9 51.7727 12.1613 2 0.00354004 291.086 1 temp/skin_05_60_FH.mzML337 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013647456 1503 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720618 263156.0 228.939 1.75729 10 0.000518799 295.227 1 temp/skin_05_90_UB.mzML1503 1 CCMSLIB00010149160 2209 ccms_peak/raw_data/derm_000092448.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72061 51304.2 344.365 0.813168 4 0.000488281 600.469 1 temp/derm_000092448.mzML2209 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005435780 391 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72059 22973.2 61.6586 2.22771 3 0.000701904 315.08 1 temp/bld_plt1_01_0_1.mzML391 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006679960 2505 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720582 100291.0 390.538 1.61604 9 0.000457764 283.263 1 temp/skin_09_60_FH.mzML2505 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013651275 1545 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720581 39500.6 240.579 2.61163 5 0.000473022 181.122 1 temp/skin_09_360_UB.mzML1545 1 CCMSLIB00006581638 2543 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720576 48146.8 388.895 0.874329 9 0.000244141 279.232 1 temp/skin_03_1440_FH.mzML2543 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00005736064 2046 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720568 39723.5 326.481 3.25524 7 0.000915527 281.248 1 temp/bld_plt2_03_720_1.mzML2046 1 Massbank:EQ331602 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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 CCMSLIB00006679960 2454 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720567 38646.0 380.787 1.29283 8 0.000366211 283.263 1 temp/skin_10_600_UB.mzML2454 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00006118423 712 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720554 515562.0 110.33 79.7079 2 0.0134735 169.049 1 temp/skin_04_90_FH.mzML712 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006118423 705 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720552 199970.0 110.191 79.6177 3 0.0134583 169.049 1 temp/skin_09_30_OF.mzML705 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010144920 1858 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720548 41050.1 283.862 0.671137 3 0.000213623 318.3 1 temp/skin_05_90_UB.mzML1858 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00003135259 3037 ccms_peak/raw_data/skin_blank_13.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720526 34284.4 453.881 6.97259 2 0.00146484 210.087 1 temp/skin_blank_13.mzML3037 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003139097 2439 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720524 42230.1 378.791 0.695245 4 0.000213623 307.263 1 temp/skin_05_60_FH.mzML2439 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 1.0 1783842 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- 3.0 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 CCMSLIB00006118423 684 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720486 274425.0 107.607 80.6106 2 0.0136261 169.05 1 temp/skin_01_120_FH.mzML684 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013642326 1661 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720478 32843.5 253.799 11.5589 7 0.00320435 277.216 1 temp/skin_04_600_FH.mzML1661 1 CCMSLIB00006118423 723 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720477 243052.0 111.537 79.1663 3 0.013382 169.049 1 temp/skin_09_480_FH.mzML723 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135932 901 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720461 87775.6 142.088 3.41675 5 0.00062561 183.102 1 temp/skin_01_0_OF.mzML901 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2768 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72046 25675.5 433.465 6.24628 2 0.00131226 210.087 1 temp/skin_04_60_OF.mzML2768 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1634 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720456 60288.8 256.437 4.2501 5 0.000778198 183.102 1 temp/skin_01_30_OF.mzML1634 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000004474 1890 ccms_peak/raw_data/skin_blank_29.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720448 91207.8 282.889 3.5844 2 0.00305176 851.398 1 temp/skin_blank_29.mzML1890 1 Eplerenone LC-ESI qTof Isolated Sirenas Ed Esquenazi M+H 851.401 414.204 1.0 C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@]24[C@H](O4)C[C@]5([C@H]3CC[C@@]56CCC(=O)O6)C)C(=O)OC InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1 3.0 Positive GNPS-SELLECKCHEM-FDA-PART1 851.401 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H30O6 JUKPWJGBANNWMW-VWBFHTRKSA-N JUKPWJGBANNWMW Lipids and lipid-like molecules Steroids and steroid derivatives Steroid lactones Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000004474 CCMSLIB00006679960 2517 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720421 138011.0 391.152 0.215472 10 6.10352e-05 283.263 1 temp/skin_07_600_UB.mzML2517 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010132843 1659 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720383 116613.0 258.594 0.147321 11 6.10352e-05 414.3 1 temp/derm_000092388.mzML1659 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00005464123 696 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720383 370636.0 111.141 80.3398 4 0.0135803 169.05 1 temp/skin_09_1440_UB.mzML696 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135259 2838 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720379 32761.5 441.526 5.22944 2 0.00109863 210.087 1 temp/skin_05_0_OF.mzML2838 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003134570 589 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720355 70674.8 92.4806 23.9379 4 0.00395203 165.091 1 temp/skin_09_0_UB.mzML589 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013647776 1859 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720339 64359.1 295.334 3.32196 6 0.000854492 257.227 1 temp/bld_plt1_07_1440_1.mzML1859 1 CCMSLIB00005733471 1911 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720339 32255.4 293.013 2.38718 5 0.000671387 281.248 1 temp/skin_01_480_OF.mzML1911 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00013643520 1180 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720321 178364.0 181.531 12.547 4 0.00375366 299.164 1 temp/skin_07_120_UB.mzML1180 1 CCMSLIB00003135932 1865 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720312 60242.2 285.535 3.83343 5 0.000701904 183.102 1 temp/skin_05_480_UB.mzML1865 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2190 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720297 131523.0 343.776 0.218582 6 6.10352e-05 279.232 1 temp/skin_05_720_FH.mzML2190 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 694 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72027 218566.0 110.082 80.1593 4 0.0135498 169.05 1 temp/skin_07_30_OF.mzML694 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010114338 2225 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720268 28340.2 346.059 1.72576 6 0.000457764 265.253 1 temp/skin_02_1440_FH.mzML2225 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013647776 1885 ccms_peak/raw_data/bld_plt2_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720263 37645.1 295.372 4.0338 6 0.0010376 257.227 1 temp/bld_plt2_trep_09_120_T1.mzML1885 1 CCMSLIB00006679960 2204 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720237 60626.6 343.757 0.0 8 0.0 283.263 1 temp/skin_07_30_UB.mzML2204 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013643816 1679 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.720204 50079.9 255.078 3.58197 7 0.00100708 281.154 1 temp/skin_11_360_OF.mzML1679 1 CCMSLIB00003135259 2669 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720185 38181.0 421.116 7.04522 2 0.0014801 210.087 1 temp/derm_000092376.mzML2669 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003134570 563 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720177 81141.9 89.3289 24.2152 4 0.0039978 165.091 1 temp/skin_10_360_UB.mzML563 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003136870 2157 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720175 41024.3 342.733 1.29283 6 0.000366211 283.263 1 temp/bld_plt1_04_600_1.mzML2157 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 2434 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720174 49895.0 377.212 1.72377 7 0.000488281 283.263 1 temp/skin_07_240_FH.mzML2434 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013651150 166 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.72015 97848.5 24.1837 2.34053 3 0.00050354 215.139 1 temp/skin_09_600_OF.mzML166 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00010114338 2259 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720145 38815.1 344.287 1.72576 7 0.000457764 265.253 1 temp/skin_11_90_OF.mzML2259 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003134570 528 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720133 118187.0 82.9219 23.2909 4 0.00384521 165.091 1 temp/skin_10_30_UB.mzML528 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720118 406424.0 16.8068 0.129796 6 3.05176e-05 235.119 1 temp/skin_03_720_FH.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00006679960 2519 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720106 226889.0 392.277 1.61604 9 0.000457764 283.263 1 temp/skin_08_90_OF.mzML2519 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00006118423 703 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720089 475889.0 109.476 80.4301 2 0.0135956 169.05 1 temp/skin_04_60_UB.mzML703 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006118423 714 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720086 265160.0 113.005 79.7079 2 0.0134735 169.049 1 temp/skin_01_90_UB.mzML714 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006118423 706 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720077 324183.0 111.202 80.3398 3 0.0135803 169.05 1 temp/skin_08_90_OF.mzML706 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003134570 583 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720054 61092.6 91.3307 23.5682 4 0.00389099 165.091 1 temp/skin_07_0_OF.mzML583 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135932 1116 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720032 158563.0 177.253 4.0001 5 0.000732422 183.102 1 temp/skin_08_30_UB.mzML1116 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 583 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.72002 44070.9 92.2132 23.3833 4 0.00386047 165.091 1 temp/skin_07_60_OF.mzML583 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006366247 339 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.720012 24521.3 52.5567 13.8387 3 0.00402832 291.086 1 temp/skin_01_240_OF.mzML339 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366247 CCMSLIB00010139965 1510 ccms_peak/raw_data/bld_plt1_01_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719984 73452.7 236.543 0.197192 7 9.15527e-05 464.283 1 temp/bld_plt1_01_360_1.mzML1510 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 464.283 499.297 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" BHTRKEVKTKCXOH-LBSADWJPSA-N 3.0 Positive MCE-DRUG 464.283 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:CCMSLIB00010139965 CCMSLIB00010132844 1661 ccms_peak/raw_data/derm_000092420.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719973 273270.0 258.97 0.515624 9 0.000213623 414.3 1 temp/derm_000092420.mzML1661 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00003135932 867 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719967 88441.2 136.561 3.75009 5 0.000686646 183.102 1 temp/skin_08_60_FH.mzML867 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005774649 2198 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719957 71291.4 339.542 0.558551 3 0.000152588 273.185 1 temp/skin_05_0_UB.mzML2198 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003134570 591 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719944 56135.5 93.6438 24.1227 4 0.00398254 165.091 1 temp/skin_01_600_UB.mzML591 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013651275 1533 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71994 39821.4 241.006 2.61163 5 0.000473022 181.122 1 temp/skin_10_0_FH.mzML1533 1 CCMSLIB00003136870 2472 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719932 120243.0 391.932 1.40057 8 0.000396729 283.263 1 temp/derm_000092383.mzML2472 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006118423 686 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719931 218134.0 108.761 80.2496 2 0.0135651 169.05 1 temp/skin_01_90_OF.mzML686 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00000567955 2308 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71993 43927.2 369.277 2.82121 8 0.000793457 281.248 1 temp/bld_plt2_03_30_1.mzML2308 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013649036 1880 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719923 72141.1 290.686 1.0337 9 0.000305176 295.227 1 temp/skin_10_480_FH.mzML1880 1 CCMSLIB00006118423 705 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719923 294815.0 109.604 79.7982 2 0.0134888 169.049 1 temp/skin_05_90_FH.mzML705 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013651150 163 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719922 362273.0 23.6148 1.77313 3 0.00038147 215.139 1 temp/skin_03_1440_UB.mzML163 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003136765 2224 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719921 59237.6 346.668 0.538679 8 0.000152588 283.263 1 temp/skin_02_360_UB.mzML2224 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00000567955 1907 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719912 95798.3 290.338 2.60419 7 0.000732422 281.248 1 temp/skin_11_480_FH.mzML1907 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 2201 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719907 281327.0 342.426 0.765038 7 0.000213623 279.232 1 temp/skin_01_720_UB.mzML2201 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006118423 717 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719887 313388.0 111.635 80.2496 2 0.0135651 169.05 1 temp/skin_08_600_UB.mzML717 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013655185 985 ccms_peak/raw_data/skin_blank_06.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719865 30583.7 145.939 0.0 6 0.0 274.03 1 temp/skin_blank_06.mzML985 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00006118423 712 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719861 251107.0 112.338 79.8885 3 0.013504 169.049 1 temp/skin_03_0_OF.mzML712 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006118423 698 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719855 259290.0 109.643 80.6106 3 0.0136261 169.05 1 temp/skin_08_30_OF.mzML698 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013655185 989 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719838 32797.6 147.262 2.67278 5 0.000732422 274.031 1 temp/bld_plt2_blk_01.mzML989 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003138966 1585 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719816 127105.0 243.589 1.96195 5 0.000335693 171.102 1 temp/skin_04_720_UB.mzML1585 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135932 457 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719808 241189.0 72.4954 3.58342 5 0.000656128 183.102 1 temp/skin_01_0_OF.mzML457 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 691 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719747 235065.0 108.63 79.8885 4 0.013504 169.049 1 temp/skin_08_480_UB.mzML691 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003138424 2159 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719729 45645.2 327.625 29.7864 3 0.00906372 304.3 1 temp/skin_11_0_OF.mzML2159 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00005883946 446 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719722 33044.6 67.7916 64.503 3 0.0132294 205.084 1 temp/skin_11_120_OF.mzML446 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013651112 1441 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719687 57157.3 225.022 0.490287 7 0.000152588 311.222 1 temp/bld_plt1_03_480_1.mzML1441 1 CCMSLIB00013647243 2159 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719675 100610.0 334.472 0.41348 7 0.00012207 295.227 1 temp/skin_07_720_FH.mzML2159 1 CCMSLIB00013642312 1878 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719671 30969.7 287.142 15.0815 5 0.00418091 277.216 1 temp/skin_03_30_FH.mzML1878 1 CCMSLIB00005738636 196 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719657 30954.1 29.6243 0.554568 3 0.00012207 220.118 1 temp/bld_plt1_05_480_1.mzML196 1 Massbank:RP012301 Pantothenic acid|D-pantothenic acid|3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid ESI qTof Isolated Massbank Massbank M+H 220.118 0.0 1.0 61-67-6 CC(C)(CO)C(O)C(=O)NCCC(O)=O 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) 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00005738636 CCMSLIB00003136493 185 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719648 38910.5 27.7909 1.92457 5 0.000396729 206.139 1 temp/skin_02_60_OF.mzML185 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00003135932 1369 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719644 113836.0 207.921 3.66676 5 0.000671387 183.102 1 temp/skin_11_60_OF.mzML1369 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000221670 197 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719641 175889.0 28.9157 86.3004 3 0.0151978 176.118 1 temp/skin_02_720_UB.mzML197 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00000567955 2276 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719607 40600.3 355.38 1.3021 6 0.000366211 281.247 1 temp/skin_01_360_UB.mzML2276 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006118423 701 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719601 374047.0 108.251 79.8885 2 0.013504 169.049 1 temp/skin_04_120_OF.mzML701 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005464123 691 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719589 299918.0 107.268 80.6106 4 0.0136261 169.05 1 temp/skin_10_720_UB.mzML691 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013645927 1936 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719585 67739.3 294.358 0.723589 7 0.000213623 295.227 1 temp/skin_03_480_OF.mzML1936 1 CCMSLIB00003135932 460 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719576 287548.0 72.2878 2.66673 5 0.000488281 183.101 1 temp/skin_02_60_OF.mzML460 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013647445 1835 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719568 25911.8 286.469 0.440344 6 0.00012207 277.216 1 temp/skin_01_240_UB.mzML1835 1 CCMSLIB00010133244 125 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719565 347619.0 18.3651 0.0648982 6 1.52588e-05 235.119 1 temp/skin_02_600_UB.mzML125 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005435513 1446 ccms_peak/raw_data/derm_000092376.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719551 122166.0 224.347 1.57066 12 0.000732422 466.317 1 temp/derm_000092376.mzML1446 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00005738623 1826 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719544 59895.2 282.706 0.327873 5 9.15527e-05 279.232 1 temp/skin_01_60_OF.mzML1826 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006356353 1680 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719538 88223.6 263.207 82.2237 2 0.0145569 177.055 1 temp/skin_07_60_FH.mzML1680 1 Ascorbic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 177.04 176.032 1.0 O=C1OC(C(O)=C1O)C(O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 1.0 Positive BMDMS-NP 177.04 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-UHFFFAOYSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006356353 CCMSLIB00003134570 518 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719538 153554.0 79.9355 23.5682 4 0.00389099 165.091 1 temp/skin_03_120_UB.mzML518 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135932 1536 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719534 81319.6 233.807 3.58342 5 0.000656128 183.102 1 temp/skin_03_0_UB.mzML1536 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010135641 1646 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719518 84947.9 259.284 0.745453 8 0.000335693 450.322 1 temp/bld_plt1_08_240_1.mzML1646 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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:CCMSLIB00010135641 CCMSLIB00003137444 2421 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719513 23119.3 370.878 1.56161 5 0.000320435 205.195 1 temp/skin_04_600_FH.mzML2421 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 1.0 515695 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 3.0 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 CCMSLIB00005738688 2026 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719503 24594.2 320.344 0.655747 3 0.000183105 279.232 1 temp/bld_plt2_10_90_1.mzML2026 1 Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1.0 463-40-1 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- 3.0 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:CCMSLIB00005738688 CCMSLIB00013645344 1530 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7195 55835.7 236.973 84.5056 5 0.0153046 181.122 1 temp/skin_10_1440_OF.mzML1530 1 CCMSLIB00003135932 1688 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719492 53088.0 262.212 4.0001 5 0.000732422 183.102 1 temp/skin_01_480_FH.mzML1688 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2497 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719487 125656.0 389.484 1.29283 8 0.000366211 283.263 1 temp/skin_07_600_OF.mzML2497 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000578056 1017 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719486 23382.2 157.657 80.0731 3 0.0130615 163.133 1 temp/bld_plt1_10_60_1.mzML1017 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00000567955 2378 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719472 54351.6 370.609 2.7127 7 0.000762939 281.248 1 temp/skin_07_1440_FH.mzML2378 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006118423 699 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719467 417585.0 106.194 79.5274 2 0.013443 169.049 1 temp/skin_05_240_OF.mzML699 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013653020 1495 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719458 258701.0 228.01 1.13707 9 0.000335693 295.227 1 temp/skin_05_0_FH.mzML1495 1 CCMSLIB00000567923 1860 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719447 41958.8 291.051 2.27867 7 0.000640869 281.248 1 temp/skin_05_720_FH.mzML1860 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005464123 691 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719431 294128.0 109.682 80.7009 4 0.0136414 169.05 1 temp/skin_07_1440_OF.mzML691 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010138900 1652 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719428 66495.4 259.304 0.609916 10 0.000274658 450.322 1 temp/bld_plt2_02_720_1.mzML1652 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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:CCMSLIB00010138900 CCMSLIB00005738688 2680 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719413 25770.9 427.339 0.218582 3 6.10352e-05 279.232 1 temp/bld_plt1_04_600_1.mzML2680 1 Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1.0 463-40-1 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- 3.0 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:CCMSLIB00005738688 CCMSLIB00006118423 708 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719405 150339.0 112.177 79.7982 3 0.0134888 169.049 1 temp/skin_09_60_OF.mzML708 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013643520 1288 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7194 130439.0 199.94 13.2611 3 0.00396729 299.164 1 temp/skin_10_120_OF.mzML1288 1 CCMSLIB00005464123 658 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719384 340285.0 103.142 80.2496 5 0.0135651 169.05 1 temp/skin_07_360_FH.mzML658 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005464034 155 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719382 44133.4 22.3082 2.20768 5 0.000335693 152.057 1 temp/skin_10_480_UB.mzML155 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00006118423 683 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71938 222493.0 107.275 78.9858 2 0.0133514 169.049 1 temp/skin_02_480_OF.mzML683 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006366412 353 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719376 31561.2 53.6379 13.2097 3 0.00384521 291.086 1 temp/skin_10_480_UB.mzML353 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00013645994 1471 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71937 28164.7 229.172 0.440343 5 0.00012207 277.216 1 temp/skin_01_30_UB.mzML1471 1 CCMSLIB00003136870 2524 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719362 163716.0 388.892 0.107736 8 3.05176e-05 283.263 1 temp/skin_05_1440_UB.mzML2524 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013642506 1176 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71936 63934.3 183.618 3.23676 6 0.000793457 245.138 1 temp/skin_01_30_UB.mzML1176 1 CCMSLIB00013642506 1202 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719356 169003.0 183.406 3.36125 7 0.000823975 245.138 1 temp/skin_11_1440_OF.mzML1202 1 CCMSLIB00006118423 720 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71935 206604.0 112.048 80.2496 3 0.0135651 169.05 1 temp/skin_08_600_FH.mzML720 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005738623 2199 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719349 158462.0 343.436 0.546456 8 0.000152588 279.232 1 temp/skin_08_120_FH.mzML2199 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1322 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719339 172866.0 199.695 12.241 3 0.00366211 299.164 1 temp/skin_11_30_OF.mzML1322 1 CCMSLIB00013647550 2274 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719333 72602.0 347.129 1.01012 3 0.000335693 332.331 1 temp/skin_11_720_UB.mzML2274 1 related spectra of 'benzododecinium (Delta Mass:28.03)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 332.331 0.0 1.0 3.0 Positive PRIVATE-USER 332.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013647550 CCMSLIB00003134570 537 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719321 169819.0 82.8705 23.5682 4 0.00389099 165.091 1 temp/skin_07_360_OF.mzML537 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005738623 2240 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719314 227309.0 343.501 0.546456 8 0.000152588 279.232 1 temp/skin_04_600_OF.mzML2240 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010145118 542 ccms_peak/raw_data/bld_plt1_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719307 32816.2 81.2331 1.24945 2 0.000366211 293.098 1 temp/bld_plt1_trep_07_120_T1.mzML542 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136870 2553 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719303 136776.0 391.248 1.07736 8 0.000305176 283.263 1 temp/skin_11_30_OF.mzML2553 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003134570 563 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719302 42237.8 89.3461 23.6606 4 0.00390625 165.091 1 temp/skin_02_0_UB.mzML563 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013655185 963 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719285 42783.0 147.93 1.67049 6 0.000457764 274.03 1 temp/bld_plt2_08_09_1.mzML963 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003134570 542 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719261 150334.0 84.5904 23.6606 4 0.00390625 165.091 1 temp/skin_07_480_OF.mzML542 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003134570 575 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719241 49684.3 89.7474 23.5682 4 0.00389099 165.091 1 temp/skin_09_360_UB.mzML575 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013643520 1290 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719221 149211.0 199.771 12.139 3 0.00363159 299.164 1 temp/skin_08_480_UB.mzML1290 1 CCMSLIB00005464123 710 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71921 362586.0 109.63 79.7079 4 0.0134735 169.049 1 temp/skin_05_360_UB.mzML710 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013655151 407 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719183 40435.9 63.5384 2.01207 4 0.000473022 235.092 1 temp/bld_plt1_11_1440_1.mzML407 1 CCMSLIB00013651150 167 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719175 209188.0 24.3289 0.922026 3 0.000198364 215.139 1 temp/skin_09_90_OF_20200811221253.mzML167 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005731255 2575 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719175 28295.3 396.937 1.3021 7 0.000366211 281.247 1 temp/skin_03_30_FH.mzML2575 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00006367888 458 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719173 25140.1 71.3391 12.6855 2 0.00369263 291.086 1 temp/skin_02_120_FH.mzML458 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367888 CCMSLIB00006118423 707 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719171 435049.0 109.585 79.7079 2 0.0134735 169.049 1 temp/skin_11_360_FH.mzML707 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006673974 995 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71917 631915.0 152.705 4.54818 5 0.000778198 171.102 1 temp/skin_09_90_OF_20200811221253.mzML995 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00003139605 286 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719169 19836.3 44.4994 0.0842692 5 1.52588e-05 181.072 1 temp/bld_plt2_08_09_1.mzML286 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from Joshua Wollam Data deposited by fevargas M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139605 CCMSLIB00003138966 1589 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71916 113014.0 242.7 1.69441 5 0.000289917 171.102 1 temp/skin_02_720_UB.mzML1589 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003134570 567 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719137 82916.1 89.5343 23.753 4 0.00392151 165.091 1 temp/skin_08_1440_OF.mzML567 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00000578056 1026 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719128 21047.4 158.858 80.4473 4 0.0131226 163.133 1 temp/bld_plt1_09_120_1.mzML1026 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00005464123 675 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719121 252216.0 106.848 79.8885 4 0.013504 169.049 1 temp/skin_02_600_FH.mzML675 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013644068 1165 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719109 66090.5 183.601 0.684703 7 0.000167847 245.138 1 temp/skin_07_0_FH.mzML1165 1 CCMSLIB00013643520 1270 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719108 125103.0 199.301 11.6289 3 0.003479 299.164 1 temp/skin_09_60_UB.mzML1270 1 CCMSLIB00010149160 2167 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719104 72031.4 331.737 1.62634 5 0.000976562 600.469 1 temp/skin_04_600_UB.mzML2167 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005884958 189 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719102 77295.1 28.3586 85.9258 4 0.0157318 183.102 1 temp/skin_05_1440_FH.mzML189 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003134570 598 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719102 77487.7 93.2706 23.1985 4 0.00382996 165.091 1 temp/skin_10_240_UB.mzML598 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006673974 962 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719093 163580.0 151.991 3.38884 7 0.000579834 171.102 1 temp/skin_01_240_UB.mzML962 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00005883774 142 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719093 52705.9 21.2907 0.684873 2 0.000167847 245.077 1 temp/skin_04_720_OF.mzML142 1 URIDINE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 245.077 0.0 1.0 58-96-8 OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 1.0 Positive GNPS-LIBRARY 245.077 UPDATE-SINGLE-ANNOTATED-GOLD Gold C9H12N2O6 DRTQHJPVMGBUCF-XVFCMESISA-N DRTQHJPVMGBUCF Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883774 CCMSLIB00003134570 616 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719078 75022.0 97.8904 23.1061 4 0.0038147 165.091 1 temp/skin_04_1440_OF.mzML616 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006679126 1160 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719066 113279.0 183.98 0.184853 3 3.05176e-05 165.091 1 temp/skin_01_240_FH.mzML1160 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00013643522 1865 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719062 35807.8 286.214 3.85299 6 0.00106812 277.216 1 temp/skin_03_720_UB.mzML1865 1 CCMSLIB00005883946 461 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719049 29409.1 71.1637 64.503 3 0.0132294 205.084 1 temp/skin_02_360_FH.mzML461 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00006118423 688 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.719032 236295.0 109.847 80.1593 2 0.0135498 169.05 1 temp/skin_01_720_FH.mzML688 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013651122 1970 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.719032 79771.7 306.346 2.05921 6 0.000640869 311.222 1 temp/skin_08_120_UB.mzML1970 1 CCMSLIB00013654053 1864 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718991 27942.1 289.041 4.84375 7 0.00134277 277.216 1 temp/skin_02_600_FH.mzML1864 1 CCMSLIB00010125664 2689 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718989 24313.2 414.212 1.38061 6 0.000366211 265.253 1 temp/skin_03_30_UB.mzML2689 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00010114338 2252 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71898 43833.1 346.365 1.95586 6 0.000518799 265.252 1 temp/skin_04_60_FH.mzML2252 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003134570 592 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718973 131026.0 90.9847 24.8621 4 0.00410461 165.091 1 temp/skin_03_60_FH.mzML592 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013654421 1248 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718972 124287.0 196.009 56.3643 7 0.0159607 283.154 1 temp/skin_02_0_UB.mzML1248 1 CCMSLIB00013647243 2138 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718954 56985.8 334.405 1.24044 7 0.000366211 295.227 1 temp/skin_07_90_FH.mzML2138 1 CCMSLIB00003136765 2197 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718949 95847.7 343.373 0.107736 9 3.05176e-05 283.263 1 temp/skin_02_480_FH.mzML2197 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010132843 1506 ccms_peak/raw_data/derm_000092386.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718938 140160.0 235.193 0.736605 10 0.000305176 414.301 1 temp/derm_000092386.mzML1506 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00010129864 2073 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718938 40674.5 316.598 2.44247 3 0.00100708 412.322 1 temp/skin_09_360_FH.mzML2073 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129864 CCMSLIB00000567955 2551 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71893 32009.4 393.638 2.92972 7 0.000823975 281.248 1 temp/skin_08_720_UB.mzML2551 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 202 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718917 112479.0 29.7201 3.83343 5 0.000701904 183.102 1 temp/skin_03_360_OF.mzML202 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1679 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718905 68900.3 256.246 4.08343 5 0.000747681 183.102 1 temp/skin_05_600_UB.mzML1679 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00004694538 432 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718902 23731.4 68.2031 64.503 4 0.0132294 205.084 1 temp/skin_07_480_FH.mzML432 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00005883695 1744 ccms_peak/raw_data/skin_blank_30.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718859 56047.2 261.024 89.2917 3 0.0158081 177.055 1 temp/skin_blank_30.mzML1744 1 ASCORBATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 177.039 0.0 1.0 50-81-7 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 1.0 Positive GNPS-LIBRARY 177.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883695 CCMSLIB00006118423 704 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718841 434128.0 112.712 80.7912 2 0.0136566 169.05 1 temp/skin_05_720_FH.mzML704 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005884958 197 ccms_peak/raw_data/skin_09_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718814 83499.1 29.1135 85.7591 4 0.0157013 183.102 1 temp/skin_09_0_FH.mzML197 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003135932 185 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718809 65767.7 27.7051 3.58342 5 0.000656128 183.102 1 temp/skin_11_600_UB.mzML185 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654502 414 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718794 31636.4 63.7244 1.94717 4 0.000457764 235.092 1 temp/bld_plt1_10_0_1.mzML414 1 CCMSLIB00013643520 1318 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718791 124623.0 200.086 10.7109 3 0.00320435 299.165 1 temp/skin_09_30_FH.mzML1318 1 CCMSLIB00000567955 2139 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718789 37313.5 327.515 1.19359 6 0.000335693 281.247 1 temp/skin_05_1440_FH.mzML2139 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 1368 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718781 85455.9 208.41 2.91674 5 0.000534058 183.102 1 temp/skin_11_30_UB.mzML1368 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 720 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718768 404359.0 111.114 79.3469 4 0.0134125 169.049 1 temp/skin_03_240_UB.mzML720 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006118423 704 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718766 279886.0 109.99 79.7079 3 0.0134735 169.049 1 temp/skin_10_720_OF.mzML704 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003136870 2196 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718766 75915.1 344.705 0.754151 8 0.000213623 283.263 1 temp/skin_05_720_FH.mzML2196 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013643520 1181 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718756 192673.0 182.041 12.241 4 0.00366211 299.164 1 temp/skin_08_720_UB.mzML1181 1 CCMSLIB00005738623 2214 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718754 196528.0 343.456 1.31149 7 0.000366211 279.232 1 temp/skin_02_600_FH.mzML2214 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006118423 705 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718739 335088.0 110.564 79.7079 2 0.0134735 169.049 1 temp/skin_04_120_FH.mzML705 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718737 95601.8 16.338 1.67172 2 0.000610352 365.106 1 temp/skin_03_240_OF.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010151338 2413 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718713 42575.8 380.424 0.536428 3 0.000213623 398.233 1 temp/skin_07_0_FH.mzML2413 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00003135932 1973 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718696 37284.9 307.239 4.33344 5 0.000793457 183.102 1 temp/skin_04_1440_OF.mzML1973 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651150 164 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718695 90850.2 24.3707 1.9859 3 0.000427246 215.139 1 temp/skin_05_600_UB.mzML164 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005464198 253 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71869 66716.0 38.1618 0.421346 5 7.62939e-05 181.072 1 temp/skin_05_360_UB.mzML253 1 THEOBROMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 181.072 180.065 1.0 83-67-0 CN1C=NC2=C1C(=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)""" 1.0 Positive GNPS-MSMLS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464198 CCMSLIB00003134570 509 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718685 113305.0 81.0682 23.6606 4 0.00390625 165.091 1 temp/skin_10_60_UB.mzML509 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005883946 458 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718661 32916.2 69.505 64.5774 3 0.0132446 205.084 1 temp/skin_03_1440_FH.mzML458 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003135259 2904 ccms_peak/raw_data/diphen_calcurve_1000ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718659 36238.7 433.618 6.31891 2 0.00132751 210.087 1 temp/diphen_calcurve_1000ngmL_3.mzML2904 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 1141 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718655 168883.0 176.946 2.66673 5 0.000488281 183.101 1 temp/skin_07_240_OF.mzML1141 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2166 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718648 83731.2 343.148 2.04698 8 0.000579834 283.264 1 temp/bld_plt2_04_360_1.mzML2166 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135331 135 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718646 32153.3 19.7616 3.28538 5 0.00106812 325.113 1 temp/skin_10_30_UB.mzML135 1 Spectral Match to Lactose from NIST14 ESI qTof Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 342.116 1.0 63423 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C12H22O11 GUBGYTABKSRVRQ-DCSYEGIMSA-N GUBGYTABKSRVRQ Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Disaccharides|Polysaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135331 CCMSLIB00003134570 588 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718627 159090.0 88.3857 23.2909 4 0.00384521 165.091 1 temp/skin_11_480_UB.mzML588 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003137539 1217 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718599 418652.0 184.206 11.3522 3 0.00350952 309.145 1 temp/skin_09_600_FH.mzML1217 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00006118423 719 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718577 497221.0 112.434 80.4301 2 0.0135956 169.05 1 temp/skin_05_600_FH.mzML719 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003139097 2426 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718549 27722.7 373.746 0.496604 4 0.000152588 307.263 1 temp/skin_05_600_FH.mzML2426 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 1.0 1783842 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- 3.0 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 CCMSLIB00003138556 2342 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718535 26068.2 365.452 2.84557 2 0.000854492 300.29 1 temp/skin_08_60_FH.mzML2342 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00005464123 668 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718533 390417.0 105.375 80.5204 4 0.0136108 169.05 1 temp/skin_04_720_OF.mzML668 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006118423 716 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718514 349966.0 111.463 80.1593 2 0.0135498 169.05 1 temp/skin_05_240_UB.mzML716 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013654623 1046 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718512 36808.7 159.241 3.26581 5 0.000976562 299.027 1 temp/bld_plt2_trep_10_120_T2.mzML1046 1 CCMSLIB00005738623 1741 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71851 54764.0 263.736 0.874329 5 0.000244141 279.232 1 temp/skin_01_600_OF.mzML1741 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136870 2488 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718454 107451.0 382.704 0.538679 8 0.000152588 283.263 1 temp/skin_08_600_UB.mzML2488 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013647483 1983 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718431 36175.5 315.551 3.61796 7 0.00106812 295.227 1 temp/bld_plt1_trep_10_120_T1.mzML1983 1 CCMSLIB00005464123 699 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718426 374719.0 107.826 80.7912 4 0.0136566 169.05 1 temp/skin_03_60_UB.mzML699 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135932 968 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718403 139523.0 149.669 3.00007 5 0.000549316 183.102 1 temp/skin_03_30_OF.mzML968 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643526 163 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718399 126055.0 23.7033 0.992952 4 0.000213623 215.139 1 temp/skin_03_480_UB.mzML163 1 CCMSLIB00000567955 2117 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718394 23114.5 327.961 2.7127 6 0.000762939 281.248 1 temp/skin_10_600_FH.mzML2117 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651150 162 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718382 48621.7 23.6411 3.04978 3 0.000656128 215.139 1 temp/skin_10_120_UB.mzML162 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013642900 1617 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718379 141044.0 248.885 4.92969 2 0.00146484 297.149 1 temp/skin_05_0_UB.mzML1617 1 CCMSLIB00005762905 223 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718378 31152.8 34.3763 0.138642 4 3.05176e-05 220.118 1 temp/bld_plt2_08_09_1.mzML223 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1.0 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 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)/t7-/m0/s1 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00005738623 2205 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718377 100671.0 344.349 0.765038 7 0.000213623 279.232 1 temp/skin_10_0_FH.mzML2205 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135259 2813 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718377 38613.8 433.988 6.5368 2 0.00137329 210.087 1 temp/skin_03_720_OF.mzML2813 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006118423 680 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718376 241259.0 107.775 80.2496 2 0.0135651 169.05 1 temp/skin_08_480_FH.mzML680 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013643816 1635 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718365 45851.5 254.127 1.84526 6 0.000518799 281.153 1 temp/skin_02_0_FH.mzML1635 1 CCMSLIB00013654623 1068 ccms_peak/raw_data/skin_blank_05.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71836 27398.9 157.766 2.14319 4 0.000640869 299.027 1 temp/skin_blank_05.mzML1068 1 CCMSLIB00005464034 154 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71831 44899.7 22.5825 1.20419 5 0.000183105 152.057 1 temp/skin_10_90_FH.mzML154 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00005738623 1780 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718305 43031.5 277.924 0.765038 5 0.000213623 279.232 1 temp/skin_08_1440_OF.mzML1780 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2645 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71827 32090.9 422.029 0.546456 4 0.000152588 279.232 1 temp/bld_plt1_02_0_1.mzML2645 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435594 1511 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718252 70327.1 232.478 1.01242 11 0.000488281 482.293 1 temp/derm_000092412.mzML1511 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 482.293 499.297 1.0 35807-85-3 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 1.0 Positive BILELIB19 482.293 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:CCMSLIB00005435594 CCMSLIB00005464034 151 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718245 45346.0 22.2417 1.10384 5 0.000167847 152.057 1 temp/skin_10_240_FH.mzML151 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00003136765 2233 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718234 73662.3 345.796 0.538679 8 0.000152588 283.263 1 temp/skin_02_120_OF.mzML2233 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00005738623 2488 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718219 35673.6 395.717 0.874329 5 0.000244141 279.232 1 temp/bld_plt2_04_360_1.mzML2488 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000565063 1834 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718217 510345.0 288.895 2.46596 3 0.000411987 167.07 1 temp/bld_plt1_01_60_1.mzML1834 1 MoNA:2745244 Napagin a LC-ESI-ITFT LC-ESI-ITFT isolated MoNA MoNA [M+H]+ 167.07 0.0 1.0 CCOC(=O)c1ccc(O)cc1 InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 MONA 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000565063 CCMSLIB00000223091 525 ccms_peak/raw_data/skin_05_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718215 22806.7 81.3654 2.93552 3 0.000854492 291.086 1 temp/skin_05_0_OF.mzML525 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003135932 882 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718207 131070.0 137.918 3.75009 5 0.000686646 183.102 1 temp/skin_10_1440_OF.mzML882 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013648777 2219 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718204 48356.4 352.189 1.72491 5 0.00038147 221.154 1 temp/bld_plt1_05_480_1.mzML2219 1 CCMSLIB00013643520 1147 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718192 234356.0 181.595 12.649 3 0.00378418 299.164 1 temp/skin_10_0_FH.mzML1147 1 CCMSLIB00003134570 591 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718183 107398.0 91.2888 24.7697 4 0.00408936 165.091 1 temp/skin_03_240_UB.mzML591 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013643520 1157 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718141 185191.0 181.411 12.547 4 0.00375366 299.164 1 temp/skin_07_30_OF.mzML1157 1 CCMSLIB00013651150 156 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718133 180375.0 22.806 1.91498 3 0.000411987 215.139 1 temp/skin_03_360_FH.mzML156 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003134570 539 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718132 65721.8 84.3201 24.6773 4 0.0040741 165.091 1 temp/skin_02_480_OF.mzML539 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135259 2791 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718127 36648.9 429.036 7.19048 2 0.00151062 210.088 1 temp/skin_05_0_FH.mzML2791 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013644068 1171 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718118 147263.0 183.742 2.42758 7 0.000595093 245.139 1 temp/skin_07_120_OF.mzML1171 1 CCMSLIB00010149160 2122 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718102 66077.8 324.957 0.203292 5 0.00012207 600.468 1 temp/skin_02_720_UB.mzML2122 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013651299 1892 ccms_peak/raw_data/bld_plt2_blk_01.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718087 102230.0 284.68 0.132607 3 6.10352e-05 460.27 1 temp/bld_plt2_blk_01.mzML1892 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005464123 696 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71808 339767.0 111.364 79.9787 4 0.0135193 169.05 1 temp/skin_07_1440_UB.mzML696 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010147050 2303 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718076 34108.6 348.546 0.858649 2 0.000244141 284.331 1 temp/skin_11_30_FH.mzML2303 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00013655185 961 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.718073 43811.1 147.63 1.78185 6 0.000488281 274.03 1 temp/bld_plt2_trep_09_120_T2.mzML961 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003136870 2519 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71807 250197.0 390.742 1.40057 8 0.000396729 283.263 1 temp/skin_10_480_FH.mzML2519 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003138966 1563 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718069 137711.0 243.272 2.49703 5 0.000427246 171.102 1 temp/skin_08_480_OF.mzML1563 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003136765 2200 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71806 57453.3 344.172 0.538679 8 0.000152588 283.263 1 temp/skin_07_60_OF.mzML2200 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010144920 1851 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718056 43448.9 285.322 0.671137 3 0.000213623 318.3 1 temp/skin_02_360_FH.mzML1851 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00000567955 2138 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718055 21086.9 328.686 0.434032 6 0.00012207 281.247 1 temp/skin_05_240_UB.mzML2138 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 843 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718053 91284.7 133.222 3.08341 5 0.000564575 183.102 1 temp/skin_07_480_FH.mzML843 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010150328 2385 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718053 66397.5 372.091 0.0935246 5 3.05176e-05 326.305 1 temp/skin_09_360_UB.mzML2385 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150328 CCMSLIB00010102901 118 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718043 268704.0 17.3177 1.00141 4 0.000198364 198.085 1 temp/skin_09_0_OF.mzML118 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00005884958 219 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71804 73240.2 32.4059 85.8425 4 0.0157166 183.102 1 temp/skin_07_480_OF.mzML219 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00000565063 1838 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.718039 674091.0 288.429 2.46596 3 0.000411987 167.07 1 temp/bld_plt2_10_240_1.mzML1838 1 MoNA:2745244 Napagin a LC-ESI-ITFT LC-ESI-ITFT isolated MoNA MoNA [M+H]+ 167.07 0.0 1.0 CCOC(=O)c1ccc(O)cc1 InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 MONA 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000565063 CCMSLIB00006118673 1539 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717993 55565.9 237.693 0.953043 3 0.000228882 240.159 1 temp/skin_09_120_FH.mzML1539 1 Salbutamol - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 240.159 0.0 1.0 CC(C)(C)NCC(c1ccc(c(c1)CO)O)O InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 240.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H21NO3 NDAUXUAQIAJITI-UHFFFAOYSA-N NDAUXUAQIAJITI Benzenoids Benzene and substituted derivatives Benzyl alcohols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118673 CCMSLIB00010149160 2152 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717991 75866.1 330.202 0.609876 5 0.000366211 600.469 1 temp/skin_04_480_UB.mzML2152 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013647483 2107 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717962 80571.5 321.838 2.58425 8 0.000762939 295.227 1 temp/skin_03_360_UB.mzML2107 1 CCMSLIB00013649166 2379 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717958 55164.7 371.744 2.85596 7 0.00112915 395.368 1 temp/skin_08_120_OF.mzML2379 1 CCMSLIB00005738623 1824 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717958 32717.6 282.712 0.0 5 0.0 279.232 1 temp/skin_07_480_OF.mzML1824 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 709 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717952 225263.0 111.583 79.9787 4 0.0135193 169.05 1 temp/skin_04_0_FH.mzML709 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003136870 2538 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717943 92158.3 392.641 0.215472 8 6.10352e-05 283.263 1 temp/skin_05_0_UB.mzML2538 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000567955 1950 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717938 36091.7 301.459 1.84464 6 0.000518799 281.248 1 temp/derm_000092426.mzML1950 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010121719 1827 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717937 38477.8 292.719 1.62635 7 0.000610352 375.29 1 temp/bld_plt1_10_0_1.mzML1827 1 chenodeoxycholic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 375.289 0.0 1.0 CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C """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""" 3.0 Positive BERKELEY-LAB 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-UHFFFAOYSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010121719 CCMSLIB00003135259 2652 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71793 36459.8 415.987 7.04522 2 0.0014801 210.087 1 temp/derm_000092380.mzML2652 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010149160 2130 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717899 52437.2 332.888 0.711522 5 0.000427246 600.469 1 temp/skin_01_1440_FH.mzML2130 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006675278 149 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717897 103423.0 21.8883 1.41344 2 0.000366211 259.092 1 temp/skin_05_90_FH.mzML149 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00000221670 230 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717891 37405.7 34.5578 87.86 3 0.0154724 176.118 1 temp/skin_10_30_UB.mzML230 1 ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 176.103 0.0 1.0 372-75-8 C(CC(C(=O)O)N)CNC(=O)N 1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2 3.0 Positive RESPECT 176.103 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:CCMSLIB00000221670 CCMSLIB00010114338 2693 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717885 28693.6 414.651 1.49566 6 0.000396729 265.253 1 temp/skin_04_60_FH.mzML2693 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135932 202 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717868 100512.0 29.7567 4.0001 5 0.000732422 183.102 1 temp/skin_03_480_OF.mzML202 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006126250 2551 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717817 46238.5 401.181 81.3832 2 0.0145721 179.071 1 temp/skin_07_90_FH.mzML2551 1 scyllo-Inositol - 30.0 eV ESI Orbitrap Isolated PI Data Collector M-H 179.056 0.0 1.0 [C@@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6- 1.0 Negative BIRMINGHAM-UHPLC-MS-NEG 179.056 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H12O6 CDAISMWEOUEBRE-CDRYSYESSA-N CDAISMWEOUEBRE Organic oxygen compounds Organooxygen compounds Alcohols and polyols Polyols Cyclitols Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006126250 CCMSLIB00006367888 490 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717787 26580.5 74.9901 12.4758 2 0.00363159 291.086 1 temp/skin_11_90_OF.mzML490 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367888 CCMSLIB00003136870 2502 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717767 333624.0 391.8 2.15472 8 0.000610352 283.264 1 temp/skin_07_600_FH.mzML2502 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 2059 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717755 50789.1 317.23 0.765038 4 0.000213623 279.232 1 temp/skin_08_720_UB.mzML2059 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679960 2468 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717751 45661.0 377.847 0.430943 9 0.00012207 283.263 1 temp/skin_01_60_FH.mzML2468 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010133244 117 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717749 355273.0 17.2391 0.584083 6 0.000137329 235.119 1 temp/skin_02_720_OF.mzML117 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003136870 2534 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71774 137929.0 390.113 1.5083 8 0.000427246 283.263 1 temp/skin_04_600_OF.mzML2534 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 2220 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717739 195903.0 341.651 0.437164 7 0.00012207 279.232 1 temp/skin_02_720_FH.mzML2220 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1987 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717725 69192.7 302.095 3.50009 5 0.000640869 183.102 1 temp/skin_03_360_OF.mzML1987 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005767999 1811 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717721 43401.0 277.112 0.533256 2 0.000152588 286.144 1 temp/skin_04_360_OF.mzML1811 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767999 CCMSLIB00013655151 510 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717704 36030.4 79.1173 2.72604 5 0.000640869 235.093 1 temp/bld_plt1_11_600_1.mzML510 1 CCMSLIB00005435780 294 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717701 32936.1 45.7157 2.71199 3 0.000854492 315.08 1 temp/bld_plt1_trep_07_120_T3.mzML294 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013645994 1473 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717694 41078.0 229.446 0.7706 6 0.000213623 277.216 1 temp/skin_02_360_UB.mzML1473 1 CCMSLIB00013643520 1307 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717692 151078.0 199.696 12.649 3 0.00378418 299.164 1 temp/skin_11_600_UB.mzML1307 1 CCMSLIB00013648668 2052 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717683 53392.9 313.347 2.18569 7 0.000640869 293.211 1 temp/skin_03_120_UB.mzML2052 1 CCMSLIB00006118423 700 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717679 306667.0 108.789 80.1593 2 0.0135498 169.05 1 temp/skin_05_30_FH.mzML700 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006367396 509 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717675 35592.3 79.4673 12.8952 3 0.00375366 291.086 1 temp/skin_07_600_UB.mzML509 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003136870 2538 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717668 232439.0 390.119 0.861887 8 0.000244141 283.263 1 temp/skin_04_360_OF.mzML2538 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006118423 710 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717652 407148.0 109.254 79.076 2 0.0133667 169.049 1 temp/skin_03_120_OF.mzML710 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005738623 2527 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717616 137886.0 387.995 1.42078 5 0.000396729 279.232 1 temp/skin_03_120_OF.mzML2527 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654502 229 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717577 45081.0 35.0119 2.59622 4 0.000610352 235.093 1 temp/bld_plt2_trep_09_120_T2.mzML229 1 CCMSLIB00010108593 395 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717554 45170.8 61.0713 1.10247 3 0.000183105 166.086 1 temp/bld_plt2_07_720_1.mzML395 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00003136870 2529 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717544 204852.0 391.595 1.40057 8 0.000396729 283.263 1 temp/skin_10_720_UB.mzML2529 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005733471 2650 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717542 25785.9 424.25 2.60419 4 0.000732422 281.248 1 temp/bld_plt1_11_600_1.mzML2650 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00006118423 709 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717536 481752.0 106.265 80.5204 2 0.0136108 169.05 1 temp/skin_11_30_FH.mzML709 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005464123 701 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717533 217338.0 107.997 80.7009 4 0.0136414 169.05 1 temp/skin_01_600_OF.mzML701 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013643771 1506 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717533 32767.4 229.964 0.770601 6 0.000213623 277.216 1 temp/skin_04_600_UB.mzML1506 1 CCMSLIB00003135932 1828 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717529 43016.5 286.254 3.41675 5 0.00062561 183.102 1 temp/skin_02_120_UB.mzML1828 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679126 1213 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717511 147723.0 183.149 0.0924265 3 1.52588e-05 165.091 1 temp/skin_11_1440_UB.mzML1213 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00006366743 521 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717502 27186.4 81.7739 12.8952 2 0.00375366 291.086 1 temp/skin_02_0_FH.mzML521 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005738623 2382 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717501 42760.1 373.14 0.655747 5 0.000183105 279.232 1 temp/bld_plt2_04_120_1.mzML2382 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643526 169 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717489 104168.0 24.5919 0.851102 4 0.000183105 215.139 1 temp/skin_09_360_OF.mzML169 1 CCMSLIB00013645364 2579 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717462 43029.5 412.218 69.9409 6 0.0132294 189.164 1 temp/bld_plt1_02_60_1.mzML2579 1 CCMSLIB00010125664 2467 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717459 21394.2 390.97 0.460203 6 0.00012207 265.253 1 temp/bld_plt2_07_90_1.mzML2467 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00005464123 734 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717415 614542.0 112.111 80.2496 4 0.0135651 169.05 1 temp/skin_03_360_UB.mzML734 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003134570 570 ccms_peak/raw_data/skin_07_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71741 79965.5 89.7999 23.5682 4 0.00389099 165.091 1 temp/skin_07_60_UB.mzML570 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135932 1755 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717403 36607.2 273.425 3.75009 5 0.000686646 183.102 1 temp/skin_08_240_UB.mzML1755 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642738 2240 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717402 39606.1 349.229 2.8467 4 0.000946045 332.331 1 temp/derm_000092426.mzML2240 1 CCMSLIB00013650613 2239 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717394 86171.6 352.08 2.35911 10 0.000823975 349.274 1 temp/bld_plt2_07_720_1.mzML2239 1 CCMSLIB00003135932 1841 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717381 49140.4 286.377 3.41675 5 0.00062561 183.102 1 temp/skin_08_480_OF.mzML1841 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 532 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717367 128814.0 82.7694 24.5849 4 0.00405884 165.091 1 temp/skin_11_360_FH.mzML532 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005464123 712 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717366 401896.0 111.382 80.069 4 0.0135345 169.05 1 temp/skin_05_0_UB.mzML712 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005738623 2221 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717357 133902.0 343.618 0.327873 7 9.15527e-05 279.232 1 temp/skin_10_240_FH.mzML2221 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006118659 1543 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717344 62231.7 237.73 1.71548 3 0.000411987 240.159 1 temp/skin_09_60_FH.mzML1543 1 Salbutamol - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 240.159 0.0 1.0 CC(C)(C)NCC(c1ccc(c(c1)CO)O)O InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 240.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H21NO3 NDAUXUAQIAJITI-UHFFFAOYSA-N NDAUXUAQIAJITI Benzenoids Benzene and substituted derivatives Benzyl alcohols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118659 CCMSLIB00005463897 1745 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717337 27693.6 276.01 0.341667 8 0.00012207 357.279 1 temp/bld_plt1_08_240_1.mzML1745 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00003135259 2666 ccms_peak/raw_data/bld_plt1_09_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717331 30121.2 424.595 7.98943 2 0.00167847 210.088 1 temp/bld_plt1_09_1440_1.mzML2666 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006118423 724 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717327 527660.0 110.935 79.4371 3 0.0134277 169.049 1 temp/skin_03_600_OF.mzML724 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00004680092 1220 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717306 86755.6 191.638 2.895 2 0.00125122 432.202 1 temp/bld_plt1_02_600_1.mzML1220 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00006367396 485 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717285 28987.0 74.5258 13.2097 3 0.00384521 291.086 1 temp/skin_11_30_UB.mzML485 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00005738623 1782 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71728 56197.8 277.647 0.109291 4 3.05176e-05 279.232 1 temp/skin_10_60_UB.mzML1782 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 709 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717279 317492.0 110.32 79.7982 4 0.0134888 169.049 1 temp/skin_04_1440_UB.mzML709 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006679126 1166 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717278 98833.1 182.583 0.184853 3 3.05176e-05 165.091 1 temp/skin_09_0_UB.mzML1166 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00006118423 702 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717276 317093.0 108.373 80.3398 2 0.0135803 169.05 1 temp/skin_04_0_UB.mzML702 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010135642 1635 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717239 57836.0 259.723 0.474379 7 0.000213623 450.322 1 temp/bld_plt1_04_240_1.mzML1635 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013645104 1962 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717236 37194.1 302.955 3.10111 7 0.000915527 295.227 1 temp/skin_09_1440_OF.mzML1962 1 CCMSLIB00006118423 681 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717214 283668.0 107.542 80.1593 2 0.0135498 169.05 1 temp/skin_01_480_FH.mzML681 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013643526 168 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717168 88846.7 24.7904 1.06388 4 0.000228882 215.139 1 temp/skin_11_720_FH.mzML168 1 CCMSLIB00003139097 2425 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717163 24701.4 373.317 0.893886 4 0.000274658 307.263 1 temp/skin_09_600_FH.mzML2425 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 1.0 1783842 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- 3.0 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 CCMSLIB00000424785 287 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717139 29809.0 45.0195 5.73034 2 0.0010376 181.072 1 temp/bld_plt1_10_120_1.mzML287 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00013653020 1504 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717119 330892.0 228.356 0.72359 9 0.000213623 295.227 1 temp/skin_11_480_OF.mzML1504 1 CCMSLIB00010149160 2131 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717105 45048.2 331.999 0.304938 4 0.000183105 600.468 1 temp/skin_01_0_OF.mzML2131 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005435780 228 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717104 60376.7 34.4113 3.68056 4 0.00115967 315.08 1 temp/bld_plt1_trep_09_120_T1.mzML228 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005436240 119 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717102 36471.0 17.4372 2.00606 2 0.000732422 365.106 1 temp/skin_09_600_FH.mzML119 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010132841 1644 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717089 853315.0 257.392 0.0736605 10 3.05176e-05 414.3 1 temp/derm_000092431.mzML1644 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132841 CCMSLIB00013643520 1307 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717085 190962.0 200.249 11.0169 3 0.0032959 299.165 1 temp/skin_05_360_OF.mzML1307 1 CCMSLIB00003135932 202 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717072 87348.5 29.6616 4.16677 5 0.000762939 183.102 1 temp/skin_03_360_UB.mzML202 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679595 300 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717061 21246.6 46.4606 0.421346 2 7.62939e-05 181.072 1 temp/bld_plt1_07_600_1.mzML300 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00006118423 704 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717031 215620.0 110.586 80.4301 3 0.0135956 169.05 1 temp/skin_07_90_UB.mzML704 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003137539 1190 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717026 370741.0 183.903 11.451 3 0.00354004 309.144 1 temp/skin_07_720_OF.mzML1190 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00013643520 1196 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.717022 387903.0 181.838 13.057 3 0.00390625 299.164 1 temp/skin_03_1440_FH.mzML1196 1 CCMSLIB00006679960 2373 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.717011 25209.5 375.336 0.754151 7 0.000213623 283.263 1 temp/derm_000092383.mzML2373 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003139384 134 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716995 161984.0 20.0348 0.462161 7 9.15527e-05 198.097 1 temp/skin_09_1440_FH.mzML134 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00006118423 696 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716992 228202.0 111.123 79.9787 3 0.0135193 169.05 1 temp/skin_07_480_FH.mzML696 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003137539 1189 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716979 368322.0 184.802 9.87151 3 0.00305176 309.145 1 temp/skin_07_600_OF.mzML1189 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00005731255 2082 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716977 31553.1 326.493 3.03823 5 0.000854492 281.248 1 temp/bld_plt2_09_90_1.mzML2082 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013654436 2158 ccms_peak/raw_data/bld_plt2_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.716951 30293.8 346.35 44.2634 2 0.0147095 332.332 1 temp/bld_plt2_07_240_1.mzML2158 1 CCMSLIB00006367396 530 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716931 31290.8 80.517 12.6855 3 0.00369263 291.086 1 temp/skin_11_0_OF.mzML530 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003135932 1877 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716922 69356.0 288.263 3.16674 5 0.000579834 183.102 1 temp/skin_03_1440_OF.mzML1877 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010125664 2461 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716921 15659.5 391.703 0.805356 5 0.000213623 265.253 1 temp/bld_plt1_07_120_1.mzML2461 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00006118423 718 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716915 431358.0 111.038 79.6177 2 0.0134583 169.049 1 temp/skin_03_1440_OF.mzML718 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005464123 626 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716911 223620.0 97.3093 80.2496 4 0.0135651 169.05 1 temp/skin_10_600_FH.mzML626 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005883695 1701 ccms_peak/raw_data/derm_000092422.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716906 42292.7 262.494 87.3093 2 0.0154572 177.054 1 temp/derm_000092422.mzML1701 1 ASCORBATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 177.039 0.0 1.0 50-81-7 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 1.0 Positive GNPS-LIBRARY 177.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883695 CCMSLIB00013643526 158 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.716893 137484.0 23.1115 0.496476 4 0.000106812 215.139 1 temp/skin_10_360_FH.mzML158 1 CCMSLIB00006118423 719 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716879 377447.0 113.198 80.1593 2 0.0135498 169.05 1 temp/skin_08_120_FH.mzML719 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003136439 136 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716875 18978.9 19.9711 0.844808 4 0.000274658 325.113 1 temp/skin_07_90_UB.mzML136 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI qTof Isolated Data from PC Dorrestein Data deposited by daniel M+H-H2O 325.113 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 325.113 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:CCMSLIB00003136439 CCMSLIB00013652362 2739 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.716872 64335.7 437.287 1.68458 6 0.000305176 181.159 1 temp/bld_plt2_10_720_1.mzML2739 1 related spectra of 'memantine (Delta Mass:0.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 181.159 0.0 1.0 3.0 Positive PRIVATE-USER 181.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652362 CCMSLIB00013643520 1277 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.716856 62403.7 201.126 11.935 3 0.00357056 299.164 1 temp/skin_07_60_OF.mzML1277 1 CCMSLIB00006680054 1447 ccms_peak/raw_data/derm_000092388.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716838 111125.0 223.725 1.37432 15 0.000640869 466.317 1 temp/derm_000092388.mzML1447 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038723 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680054 CCMSLIB00003138966 1562 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716835 107920.0 243.452 2.31867 5 0.000396729 171.102 1 temp/skin_04_1440_OF.mzML1562 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003136870 2483 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71683 133825.0 389.319 0.969623 8 0.000274658 283.263 1 temp/skin_10_360_UB.mzML2483 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013642318 1712 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.716805 30282.6 269.658 9.13704 6 0.00253296 277.216 1 temp/bld_plt1_01_600_1.mzML1712 1 CCMSLIB00006366743 500 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716791 31113.8 76.9595 13.8387 2 0.00402832 291.086 1 temp/skin_09_720_OF.mzML500 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005884957 365 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71678 113033.0 55.5937 72.5077 4 0.0132751 183.099 1 temp/skin_03_240_UB.mzML365 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00006118423 724 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716766 362406.0 110.89 80.4301 3 0.0135956 169.05 1 temp/skin_09_360_OF.mzML724 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005738623 1816 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716747 55337.7 276.281 0.109291 4 3.05176e-05 279.232 1 temp/skin_03_120_FH.mzML1816 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2226 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716745 176199.0 343.243 0.218582 7 6.10352e-05 279.232 1 temp/skin_07_240_FH.mzML2226 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013645994 1998 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.716742 35793.7 303.34 0.220172 6 6.10352e-05 277.216 1 temp/skin_11_360_OF.mzML1998 1 CCMSLIB00010140012 1350 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716714 26805.2 210.879 1.33609 3 0.000366211 274.092 1 temp/bld_plt2_trep_07_120_T2.mzML1350 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00003134570 584 ccms_peak/raw_data/skin_07_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716678 85681.8 91.4043 24.3076 4 0.00401306 165.091 1 temp/skin_07_600_UB.mzML584 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006118423 711 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716641 489513.0 109.342 80.2496 2 0.0135651 169.05 1 temp/skin_04_480_FH.mzML711 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006679595 311 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716607 20041.2 48.6052 1.01123 2 0.000183105 181.072 1 temp/bld_plt2_07_0_1.mzML311 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00005884958 309 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716605 88313.4 47.3367 73.2578 4 0.0134125 183.099 1 temp/skin_05_1440_FH.mzML309 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00010149160 2159 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716595 61741.4 332.443 1.42304 5 0.000854492 600.467 1 temp/skin_04_360_UB.mzML2159 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005738623 2220 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716585 96131.5 344.441 0.655747 7 0.000183105 279.232 1 temp/skin_08_360_UB.mzML2220 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2246 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716581 198808.0 343.329 0.218582 7 6.10352e-05 279.232 1 temp/skin_03_90_FH.mzML2246 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651150 156 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.716563 144279.0 23.1915 1.56035 3 0.000335693 215.139 1 temp/skin_02_720_OF.mzML156 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006118423 714 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716551 483514.0 108.559 78.9858 2 0.0133514 169.049 1 temp/skin_11_120_UB.mzML714 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005464123 711 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71653 226994.0 112.798 80.3398 4 0.0135803 169.05 1 temp/skin_07_120_FH.mzML711 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013645344 1520 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.716528 53234.8 236.566 84.2528 5 0.0152588 181.122 1 temp/skin_08_120_FH.mzML1520 1 CCMSLIB00003138966 1560 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716518 117382.0 243.185 1.96195 5 0.000335693 171.102 1 temp/skin_07_1440_OF.mzML1560 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135932 882 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716472 116213.0 136.665 3.16674 5 0.000579834 183.102 1 temp/skin_03_240_FH.mzML882 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 593 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716468 102398.0 91.4451 23.6606 4 0.00390625 165.091 1 temp/skin_04_720_FH.mzML593 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003136765 2655 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716422 52212.0 414.486 0.215472 8 6.10352e-05 283.263 1 temp/skin_08_1440_UB.mzML2655 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013655185 963 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.716416 35879.7 146.995 2.78415 5 0.000762939 274.031 1 temp/bld_plt2_05_120_1.mzML963 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005774649 2178 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716402 60631.0 339.983 0.670262 3 0.000183105 273.185 1 temp/skin_10_0_FH.mzML2178 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00006366743 477 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716397 26191.0 74.8729 13.8387 2 0.00402832 291.086 1 temp/skin_04_240_OF.mzML477 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005464123 600 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71639 395676.0 91.758 80.6106 5 0.0136261 169.05 1 temp/skin_11_480_FH.mzML600 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135932 1375 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716387 76726.4 214.207 3.50009 5 0.000640869 183.102 1 temp/skin_01_30_UB.mzML1375 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010138330 1619 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716381 37083.1 254.184 0.930586 2 0.000396729 426.322 1 temp/bld_plt2_04_360_1.mzML1619 1 cholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 426.321 408.288 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010138330 CCMSLIB00000223091 323 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716375 31869.5 50.5356 2.51616 4 0.000732422 291.086 1 temp/skin_10_60_UB.mzML323 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003135932 1885 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716373 56563.2 288.644 3.33341 5 0.000610352 183.102 1 temp/skin_03_240_UB.mzML1885 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2560 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716369 33879.6 405.327 1.53008 5 0.000427246 279.232 1 temp/bld_plt2_09_30_1.mzML2560 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005465032 1660 ccms_peak/raw_data/bld_plt2_04_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716366 42114.8 261.98 0.0854167 9 3.05176e-05 357.279 1 temp/bld_plt2_04_0_1.mzML1660 1 """(4R)-4-((3R,5R,7R,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-2H2O+H 357.279 392.293 1.0 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@]([C@@H]3CC[C@@]21C)([H])[C@H](O)C[C@]4([H])[C@]3(C)CC[C@@H](O)C4 """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""" 1.0 Positive BILELIB19 357.279 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O4 RUDATBOHQWOJDD-IKAPKQLESA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005465032 CCMSLIB00010137482 1720 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71636 78806.9 262.351 0.886452 4 0.000152588 172.133 1 temp/skin_03_30_FH.mzML1720 1 gabapentin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 172.133 171.126 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010137482 CCMSLIB00003135932 1950 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716338 32628.2 303.362 3.75009 5 0.000686646 183.102 1 temp/skin_02_120_FH.mzML1950 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651299 1856 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.716276 223617.0 284.996 0.663037 3 0.000305176 460.27 1 temp/skin_09_120_UB.mzML1856 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006679960 2457 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716264 119538.0 377.217 0.107736 9 3.05176e-05 283.263 1 temp/skin_05_480_UB.mzML2457 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00003136439 132 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716263 39252.0 19.6953 0.0 5 0.0 325.113 1 temp/skin_08_480_UB.mzML132 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI qTof Isolated Data from PC Dorrestein Data deposited by daniel M+H-H2O 325.113 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 325.113 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:CCMSLIB00003136439 CCMSLIB00003135932 923 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716259 126949.0 143.81 3.33341 5 0.000610352 183.102 1 temp/skin_04_0_FH.mzML923 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1965 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716254 24710.8 304.023 2.75007 5 0.00050354 183.102 1 temp/skin_02_0_OF.mzML1965 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013647466 2352 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.716244 28969.9 362.013 2.43623 7 0.00100708 413.378 1 temp/skin_11_360_FH.mzML2352 1 CCMSLIB00006675448 394 ccms_peak/raw_data/bld_plt2_08_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716243 61745.3 60.4848 0.372905 3 0.000152588 409.187 1 temp/bld_plt2_08_0_1.mzML394 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00010135642 1654 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716234 47583.6 259.808 0.677684 7 0.000305176 450.322 1 temp/bld_plt1_01_600_1.mzML1654 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00005464123 702 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716221 534599.0 107.179 80.7009 4 0.0136414 169.05 1 temp/skin_11_480_FH.mzML702 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013647243 2156 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.716218 91570.0 334.464 0.82696 7 0.000244141 295.227 1 temp/skin_08_90_OF.mzML2156 1 CCMSLIB00006118423 731 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71619 438271.0 113.19 79.7982 2 0.0134888 169.049 1 temp/skin_05_360_FH.mzML731 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003134570 609 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716184 82425.1 92.6541 23.5682 4 0.00389099 165.091 1 temp/skin_03_0_UB.mzML609 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006367888 358 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716179 23983.0 54.3318 12.7904 2 0.00372314 291.086 1 temp/skin_10_360_FH.mzML358 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367888 CCMSLIB00003134570 571 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716179 70244.6 89.4867 24.1227 4 0.00398254 165.091 1 temp/skin_08_480_UB.mzML571 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005738623 2044 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71615 25970.1 318.828 0.437164 4 0.00012207 279.232 1 temp/derm_000092447.mzML2044 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655151 521 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.716147 32859.5 81.2126 2.66113 5 0.00062561 235.093 1 temp/bld_plt1_04_240_1.mzML521 1 CCMSLIB00003136870 2180 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716146 89567.4 343.061 1.83151 8 0.000518799 283.264 1 temp/bld_plt1_01_720_1.mzML2180 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013642870 1524 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.716145 54644.4 237.012 2.27463 5 0.000411987 181.122 1 temp/skin_01_720_UB.mzML1524 1 CCMSLIB00003139097 2481 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716141 65120.5 378.664 0.0993207 4 3.05176e-05 307.263 1 temp/skin_11_120_UB.mzML2481 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 1.0 1783842 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- 3.0 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 CCMSLIB00006581638 2191 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716139 257240.0 340.657 0.218582 9 6.10352e-05 279.232 1 temp/skin_02_1440_FH.mzML2191 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00006118423 710 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716118 443395.0 108.215 79.6177 2 0.0134583 169.049 1 temp/skin_11_600_OF.mzML710 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135932 871 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7161 112398.0 135.891 3.08341 5 0.000564575 183.102 1 temp/skin_08_0_UB.mzML871 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2230 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716098 204219.0 342.839 0.655747 7 0.000183105 279.232 1 temp/skin_04_60_FH.mzML2230 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006118423 693 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71608 193238.0 108.658 79.5274 2 0.013443 169.049 1 temp/skin_02_90_UB.mzML693 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135932 1773 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716047 73341.8 269.235 4.08343 5 0.000747681 183.102 1 temp/skin_11_480_OF.mzML1773 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679126 1207 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.716014 129335.0 182.531 0.646986 3 0.000106812 165.091 1 temp/skin_11_0_FH.mzML1207 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00013647776 1883 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.716014 54998.4 295.095 3.08467 6 0.000793457 257.226 1 temp/bld_plt2_01_480_1.mzML1883 1 CCMSLIB00013655151 513 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.716012 38093.0 79.795 2.53132 5 0.000595093 235.093 1 temp/bld_plt1_10_360_1.mzML513 1 CCMSLIB00003135259 2884 ccms_peak/raw_data/skin_blank_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71601 32377.6 431.674 5.95575 2 0.00125122 210.087 1 temp/skin_blank_05.mzML2884 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003134570 585 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715996 45252.1 91.1843 24.3076 4 0.00401306 165.091 1 temp/skin_02_90_UB.mzML585 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013642738 2188 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715979 53164.6 347.959 3.67316 4 0.0012207 332.331 1 temp/bld_plt1_11_30_1.mzML2188 1 CCMSLIB00013651150 152 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715973 147431.0 22.6566 2.837 3 0.000610352 215.139 1 temp/skin_08_0_FH.mzML152 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005464123 601 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715949 224595.0 94.3639 81.062 4 0.0137024 169.05 1 temp/skin_08_30_OF.mzML601 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010145118 1276 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715927 35393.3 198.685 1.56181 2 0.000457764 293.098 1 temp/bld_plt2_03_30_1.mzML1276 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006118423 700 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715927 269959.0 109.145 80.4301 2 0.0135956 169.05 1 temp/skin_02_600_UB.mzML700 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013643526 153 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715925 130170.0 22.6254 1.27665 4 0.000274658 215.139 1 temp/skin_10_720_FH.mzML153 1 CCMSLIB00005738623 1802 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715908 39326.4 277.122 0.655747 4 0.000183105 279.232 1 temp/skin_04_120_OF.mzML1802 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642900 1624 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715881 128519.0 249.715 4.82699 3 0.00143433 297.149 1 temp/skin_04_240_UB.mzML1624 1 CCMSLIB00005762905 200 ccms_peak/raw_data/bld_plt1_11_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715862 26058.2 30.9662 1.10914 3 0.000244141 220.118 1 temp/bld_plt1_11_90_1.mzML200 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1.0 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 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)/t7-/m0/s1 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00013642318 1636 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715848 30649.6 255.667 9.79755 6 0.00271606 277.216 1 temp/skin_01_90_OF.mzML1636 1 CCMSLIB00003134570 565 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715832 76022.8 89.784 24.0303 4 0.00396729 165.091 1 temp/skin_08_1440_UB.mzML565 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013642312 1860 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715792 33887.8 287.264 13.3202 5 0.00369263 277.217 1 temp/skin_02_240_OF.mzML1860 1 CCMSLIB00003135932 1827 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715775 43041.3 286.158 3.41675 5 0.00062561 183.102 1 temp/skin_02_480_FH.mzML1827 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005465665 1545 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715775 63901.2 233.74 0.854497 8 0.000396729 464.283 1 temp/derm_000092450.mzML1545 1 """2-((R)-4-((3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-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 1.0 [H][C@@]12[C@@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@H]1CC[C@@]4(C)[C@H]2CC[C@@H]4[C@@H](CCC(NCCS(=O)(O)=O)=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""" 1.0 Positive BILELIB19 464.283 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:CCMSLIB00005465665 CCMSLIB00010134361 1481 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715773 35312.5 228.907 0.156837 2 6.10352e-05 389.163 1 temp/bld_plt2_03_240_1.mzML1481 1 Levocetirizine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 389.163 388.155 1.0 O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 """InChI=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""" ZKLPARSLTMPFCP-OAQYLSRUSA-N 3.0 Positive MCE-DRUG 389.163 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H25ClN2O3 ZKLPARSLTMPFCP-OAQYLSRUSA-N ZKLPARSLTMPFCP Benzenoids Benzene and substituted derivatives Diphenylmethanes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010134361 CCMSLIB00013647243 1814 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715752 51550.3 281.016 1.55055 7 0.000457764 295.227 1 temp/skin_08_240_FH.mzML1814 1 CCMSLIB00005884958 309 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715749 87833.7 47.4003 73.4245 4 0.013443 183.099 1 temp/skin_05_60_FH.mzML309 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003135827 502 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715745 41456.9 77.2445 1.56236 2 0.000320435 205.097 1 temp/bld_plt1_09_60_1.mzML502 1 Spectral Match to L-Tryptophan from NIST14 LC-ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H 205.097 204.09 1.0 73223 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N 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-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00003135827 CCMSLIB00013642506 1219 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71572 176215.0 183.241 2.98778 7 0.000732422 245.139 1 temp/skin_11_480_UB.mzML1219 1 CCMSLIB00006675448 396 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715689 53028.5 60.878 0.447486 3 0.000183105 409.187 1 temp/bld_plt2_09_480_1.mzML396 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00006118423 721 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715686 467064.0 109.41 79.7079 2 0.0134735 169.049 1 temp/skin_11_0_OF.mzML721 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013650613 2221 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715676 58658.5 353.202 2.00961 10 0.000701904 349.274 1 temp/bld_plt1_05_60_1.mzML2221 1 CCMSLIB00005464123 697 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715675 377738.0 109.737 80.5204 4 0.0136108 169.05 1 temp/skin_10_480_FH.mzML697 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135932 963 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715672 160610.0 149.358 3.16674 5 0.000579834 183.102 1 temp/skin_05_600_FH.mzML963 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2486 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715665 30789.0 395.372 7.48101 2 0.00157166 210.088 1 temp/bld_plt1_01_60_1.mzML2486 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005774649 2190 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715643 60001.7 338.895 0.446841 2 0.00012207 273.185 1 temp/skin_10_600_OF.mzML2190 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003138966 1572 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715594 142934.0 243.174 2.40785 5 0.000411987 171.102 1 temp/skin_01_60_OF.mzML1572 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00013643343 2012 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71558 23661.0 305.517 2.42188 5 0.000671387 277.216 1 temp/skin_11_60_OF.mzML2012 1 CCMSLIB00003134570 604 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715574 120601.0 93.2701 24.2152 4 0.0039978 165.091 1 temp/skin_04_90_FH.mzML604 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005738623 2519 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715573 35163.5 402.403 0.655747 5 0.000183105 279.232 1 temp/bld_plt2_05_120_1.mzML2519 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000567955 2057 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715573 22928.4 326.39 2.82121 5 0.000793457 281.248 1 temp/bld_plt1_05_60_1.mzML2057 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013651299 1775 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715553 103396.0 284.946 0.596733 3 0.000274658 460.27 1 temp/bld_plt1_02_480_1.mzML1775 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003135932 1872 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715552 50906.3 288.198 3.75009 5 0.000686646 183.102 1 temp/skin_04_360_FH.mzML1872 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651275 1514 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715542 39278.6 236.993 1.93766 4 0.000350952 181.122 1 temp/skin_02_120_UB.mzML1514 1 CCMSLIB00005738623 2214 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715542 66131.6 344.624 0.218582 5 6.10352e-05 279.232 1 temp/skin_09_60_OF.mzML2214 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010138889 1653 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71554 73888.4 258.381 1.03125 11 0.000427246 414.301 1 temp/bld_plt2_07_90_1.mzML1653 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 0.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010138889 CCMSLIB00005738623 2463 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715536 22848.6 389.99 1.2022 5 0.000335693 279.232 1 temp/bld_plt2_05_0_1.mzML2463 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 703 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715495 399171.0 110.996 79.7079 4 0.0134735 169.049 1 temp/skin_10_240_OF.mzML703 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135932 201 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715483 81626.4 29.6042 3.75009 5 0.000686646 183.102 1 temp/skin_03_600_UB.mzML201 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884957 1820 ccms_peak/raw_data/diphen_calcurve_25ngmL_2_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715479 105587.0 280.134 28.6697 6 0.00524902 183.081 1 temp/diphen_calcurve_25ngmL_2_1.mzML1820 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00000567955 1884 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715474 56446.2 291.975 2.17016 7 0.000610352 281.248 1 temp/skin_10_30_UB.mzML1884 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567923 2583 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715452 62806.4 412.059 2.7127 7 0.000762939 281.248 1 temp/bld_plt1_01_600_1.mzML2583 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00005738623 1790 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71545 31824.4 276.981 0.109291 5 3.05176e-05 279.232 1 temp/skin_08_480_UB.mzML1790 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134570 546 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715437 61095.5 84.2859 24.5849 4 0.00405884 165.091 1 temp/skin_02_360_FH.mzML546 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005738623 1831 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715436 71950.5 278.112 0.765038 4 0.000213623 279.232 1 temp/skin_11_120_UB.mzML1831 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2208 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715433 122912.0 343.342 0.655747 6 0.000183105 279.232 1 temp/skin_10_720_FH.mzML2208 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136870 2519 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715424 153223.0 390.629 0.754151 8 0.000213623 283.263 1 temp/skin_05_1440_OF.mzML2519 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 967 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715423 104846.0 149.728 3.25008 4 0.000595093 183.102 1 temp/skin_04_1440_UB.mzML967 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643816 1629 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715417 90399.7 254.326 3.79906 6 0.00106812 281.154 1 temp/skin_01_600_UB.mzML1629 1 CCMSLIB00010135642 1649 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715406 194456.0 262.955 0.609916 7 0.000274658 450.322 1 temp/bld_plt2_03_30_1.mzML1649 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013647456 1921 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715406 67918.2 293.644 3.41122 9 0.00100708 295.227 1 temp/skin_03_360_FH.mzML1921 1 CCMSLIB00006118423 707 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715399 473850.0 109.363 80.4301 2 0.0135956 169.05 1 temp/skin_04_480_UB.mzML707 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00000567955 2143 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715393 27531.9 329.245 2.49569 6 0.000701904 281.248 1 temp/skin_09_720_UB.mzML2143 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003134570 574 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715386 72214.2 88.1557 23.6606 4 0.00390625 165.091 1 temp/skin_09_120_UB.mzML574 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003134570 523 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715379 57925.6 82.0836 23.753 4 0.00392151 165.091 1 temp/skin_02_120_OF.mzML523 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013648777 2370 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715378 36971.1 373.428 1.17294 5 0.000259399 221.154 1 temp/bld_plt1_09_360_1.mzML2370 1 CCMSLIB00003138966 1793 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715369 84403.6 273.326 1.69441 6 0.000289917 171.102 1 temp/skin_09_90_OF_20200811221253.mzML1793 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00010149160 2116 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715366 32565.6 328.001 0.914814 5 0.000549316 600.468 1 temp/skin_02_480_UB.mzML2116 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013651150 160 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715359 229017.0 23.3254 2.12775 3 0.000457764 215.139 1 temp/skin_03_600_UB.mzML160 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003136870 2466 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715358 128572.0 379.034 0.646415 8 0.000183105 283.263 1 temp/skin_03_30_UB.mzML2466 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 2203 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715357 152376.0 343.074 0.109291 6 3.05176e-05 279.232 1 temp/skin_08_120_UB.mzML2203 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006118423 692 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715345 241941.0 110.93 79.7982 2 0.0134888 169.049 1 temp/skin_02_480_FH.mzML692 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013642870 1519 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715329 34242.7 237.704 3.11708 5 0.000564575 181.122 1 temp/skin_01_90_OF.mzML1519 1 CCMSLIB00005774520 1304 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71531 73322.6 204.391 32.634 2 0.00839233 257.173 1 temp/bld_plt1_11_600_1.mzML1304 1 Massbank:AU207605 Pheniramine-N-oxide|AC1L5BY1|N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine oxide ESI qTof Isolated Massbank Massbank M+H 257.165 0.0 1.0 12656-98-3 C[N+](C)(CCC(c1ccccc1)c2ccccn2)[O-] 1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 3.0 Positive MASSBANK 257.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OBBDJQMNZLQVAZ-UHFFFAOYSA-N OBBDJQMNZLQVAZ Organoheterocyclic compounds Pyridines and derivatives Pheniramines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774520 CCMSLIB00006118423 728 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715305 608108.0 111.359 80.8814 2 0.0136719 169.05 1 temp/skin_05_0_FH.mzML728 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135932 1654 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715299 81058.2 255.906 3.50009 5 0.000640869 183.102 1 temp/skin_02_60_UB.mzML1654 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 720 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715299 356740.0 109.59 79.7982 4 0.0134888 169.049 1 temp/skin_03_30_FH.mzML720 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013651112 1988 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715291 39766.5 302.891 1.66698 7 0.000518799 311.222 1 temp/skin_05_0_FH.mzML1988 1 CCMSLIB00006680054 1424 ccms_peak/raw_data/derm_000092433.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715278 161627.0 224.882 0.65444 14 0.000305176 466.316 1 temp/derm_000092433.mzML1424 1 GLYCOCHOLIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA038723 M+H 466.316 0.0 1.0 C[C@H](CC/C(=N/CC(=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/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""" 3.0 positive MONA 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:CCMSLIB00006680054 CCMSLIB00005464192 401 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715272 30192.6 60.106 4.00816 5 0.000701904 175.118 1 temp/skin_03_480_OF.mzML401 1 ARGININE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 175.119 174.112 1.0 1119-34-2 N[C@@H](CCCN=C(N)N)C(O)=O """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""" 1.0 Positive GNPS-MSMLS 175.119 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005464192 CCMSLIB00005464123 594 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715271 178901.0 94.4032 80.3398 4 0.0135803 169.05 1 temp/skin_08_480_OF.mzML594 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006675278 151 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71526 100437.0 22.2144 1.53123 2 0.000396729 259.092 1 temp/skin_09_480_FH.mzML151 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003136870 2490 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71523 44030.1 389.891 0.538679 8 0.000152588 283.263 1 temp/skin_07_30_UB.mzML2490 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006679960 2538 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715219 234499.0 391.672 0.323208 9 9.15527e-05 283.263 1 temp/skin_03_30_OF.mzML2538 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00005738623 2606 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715205 36375.1 416.416 0.437164 4 0.00012207 279.232 1 temp/bld_plt1_10_60_1.mzML2606 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1872 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715201 40737.7 289.114 4.0001 5 0.000732422 183.102 1 temp/skin_07_360_FH.mzML1872 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 694 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715195 501003.0 105.401 80.5204 4 0.0136108 169.05 1 temp/skin_11_240_OF.mzML694 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003134570 580 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715194 65853.8 90.7295 23.2909 4 0.00384521 165.091 1 temp/skin_08_240_FH.mzML580 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013654763 1375 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715188 19988.0 213.951 1.34555 2 0.000366211 272.165 1 temp/bld_plt1_01_600_1.mzML1375 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013651150 163 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715155 254641.0 24.3621 1.48943 3 0.000320435 215.139 1 temp/skin_03_90_OF.mzML163 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003136956 2692 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715154 64111.5 432.845 3.23286 2 0.00189209 585.271 1 temp/bld_plt1_10_0_1.mzML2692 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00005738623 2024 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715153 27027.3 320.221 1.42078 4 0.000396729 279.232 1 temp/bld_plt1_09_600_1.mzML2024 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651150 156 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715135 129256.0 22.9273 2.05683 3 0.000442505 215.139 1 temp/skin_01_600_UB.mzML156 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005464123 713 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715113 324806.0 112.077 80.2496 4 0.0135651 169.05 1 temp/skin_05_60_OF.mzML713 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006118423 710 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71509 617044.0 112.317 79.9787 2 0.0135193 169.05 1 temp/skin_10_60_FH.mzML710 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135932 1359 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715083 82561.4 211.126 3.83343 5 0.000701904 183.102 1 temp/skin_08_1440_FH.mzML1359 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006366743 506 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715082 26498.9 77.7727 13.3146 2 0.00387573 291.086 1 temp/skin_04_60_FH.mzML506 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00003135932 904 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715082 88670.7 141.799 3.33341 5 0.000610352 183.102 1 temp/skin_02_720_OF.mzML904 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 588 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715078 120636.0 90.1877 24.7697 4 0.00408936 165.091 1 temp/skin_05_120_UB.mzML588 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013651150 158 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.715076 157578.0 23.3128 1.91498 3 0.000411987 215.139 1 temp/skin_10_480_FH.mzML158 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005738623 2474 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715061 20621.0 394.361 0.0 4 0.0 279.232 1 temp/bld_plt1_01_0_1.mzML2474 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651007 1925 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71506 52736.3 294.224 1.44718 6 0.000427246 295.227 1 temp/skin_03_120_UB.mzML1925 1 CCMSLIB00005884958 354 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715059 83657.1 54.0908 73.7578 4 0.013504 183.1 1 temp/skin_07_720_UB.mzML354 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00010145118 121 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715032 35973.2 18.0404 0.520604 2 0.000152588 293.098 1 temp/derm_000092453.mzML121 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005464123 620 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715015 270281.0 95.6479 79.5274 4 0.013443 169.049 1 temp/skin_03_30_OF.mzML620 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003136870 2493 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715006 143487.0 389.704 1.5083 8 0.000427246 283.263 1 temp/skin_10_90_UB.mzML2493 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000565063 1843 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.715002 503353.0 288.373 3.01395 3 0.00050354 167.071 1 temp/bld_plt2_07_90_1.mzML1843 1 MoNA:2745244 Napagin a LC-ESI-ITFT LC-ESI-ITFT isolated MoNA MoNA [M+H]+ 167.07 0.0 1.0 CCOC(=O)c1ccc(O)cc1 InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 MONA 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000565063 CCMSLIB00013652362 2738 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714988 43396.3 440.212 1.01075 6 0.000183105 181.159 1 temp/bld_plt1_01_120_1.mzML2738 1 related spectra of 'memantine (Delta Mass:0.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 181.159 0.0 1.0 3.0 Positive PRIVATE-USER 181.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652362 CCMSLIB00013645994 1844 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714982 21990.5 287.256 0.110086 5 3.05176e-05 277.216 1 temp/skin_02_600_OF.mzML1844 1 CCMSLIB00005883946 439 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714954 34636.6 67.5628 63.3126 3 0.0129852 205.084 1 temp/skin_03_60_UB.mzML439 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013645131 1652 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71493 20176.4 253.337 3.52273 5 0.000976562 277.216 1 temp/skin_04_90_FH.mzML1652 1 CCMSLIB00003134570 537 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714914 132087.0 82.4694 23.8455 4 0.00393677 165.091 1 temp/skin_11_60_UB.mzML537 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013651150 158 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714913 134778.0 23.3178 1.77313 3 0.00038147 215.139 1 temp/skin_08_120_FH.mzML158 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013655185 968 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714912 45105.1 146.174 0.890927 6 0.000244141 274.03 1 temp/derm_000092432.mzML968 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013644068 1190 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714903 168466.0 183.237 2.36534 7 0.000579834 245.139 1 temp/skin_10_720_UB.mzML1190 1 CCMSLIB00010140011 1396 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714869 22665.6 220.353 0.445362 2 0.00012207 274.092 1 temp/bld_plt1_07_1440_1.mzML1396 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140011 CCMSLIB00006366743 464 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71486 23680.0 71.5004 12.1613 2 0.00354004 291.086 1 temp/skin_03_360_FH.mzML464 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00006675448 389 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714858 47099.9 60.0111 0.298324 3 0.00012207 409.187 1 temp/bld_plt1_10_1440_1.mzML389 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00005464123 677 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714849 248947.0 107.56 80.9717 4 0.0136871 169.05 1 temp/skin_08_60_FH.mzML677 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010133244 119 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714845 166380.0 17.6859 0.194694 6 4.57764e-05 235.119 1 temp/skin_11_1440_OF.mzML119 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00005738623 2782 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714841 34557.9 436.767 0.218582 4 6.10352e-05 279.232 1 temp/bld_plt2_05_90_1.mzML2782 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134570 592 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714826 64979.4 90.9277 23.4758 4 0.00387573 165.091 1 temp/skin_09_0_OF.mzML592 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005884957 256 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71482 90225.3 38.6498 78.7584 5 0.0144196 183.1 1 temp/skin_02_1440_UB.mzML256 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003136870 2491 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714804 111693.0 383.558 0.0 8 0.0 283.263 1 temp/skin_05_360_UB.mzML2491 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00004694538 442 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714801 28750.4 67.1507 64.3542 4 0.0131989 205.084 1 temp/skin_11_240_UB.mzML442 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00013647445 1487 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714797 41157.3 228.751 0.770602 6 0.000213623 277.216 1 temp/skin_03_30_UB.mzML1487 1 CCMSLIB00003135259 2665 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714783 30080.4 413.831 6.46417 2 0.00135803 210.087 1 temp/skin_02_60_UB.mzML2665 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005883946 438 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714742 27637.5 67.0001 64.5774 4 0.0132446 205.084 1 temp/skin_07_240_UB.mzML438 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00010139351 1838 ccms_peak/raw_data/skin_blank_26.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714725 51918.3 274.169 1.39648 2 0.000579834 415.212 1 temp/skin_blank_26.mzML1838 1 Trospium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 415.211 392.222 1.0 O=C(OC1C[C@H]2CC[C@@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1 """InChI=1S/C25H30NO3/c27-24(25(28,19-9-3-1-4-10-19)20-11-5-2-6-12-20)29-23-17-21-13-14-22(18-23)26(21)15-7-8-16-26/h1-6,9-12,21-23,28H,7-8,13-18H2/q+1/t21-,22+,23?""" OYYDSUSKLWTMMQ-AIZNXBIQSA-N 3.0 Positive MCE-DRUG 415.211 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OYYDSUSKLWTMMQ-AIZNXBIQSA-N OYYDSUSKLWTMMQ Benzenoids Benzene and substituted derivatives Diphenylmethanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139351 CCMSLIB00010133244 112 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714724 419382.0 16.5025 0.843676 6 0.000198364 235.119 1 temp/skin_09_120_UB.mzML112 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010114338 2270 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714716 37782.5 347.009 1.38061 7 0.000366211 265.253 1 temp/skin_03_90_FH.mzML2270 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013655237 1851 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714697 35736.3 285.632 0.0731456 2 3.05176e-05 417.217 1 temp/skin_04_720_OF.mzML1851 1 CCMSLIB00003135932 1841 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714692 43519.7 285.636 4.33344 5 0.000793457 183.102 1 temp/skin_08_60_OF.mzML1841 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013647456 1471 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714653 168457.0 229.198 1.0337 9 0.000305176 295.226 1 temp/skin_02_60_OF.mzML1471 1 CCMSLIB00013643520 1296 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714649 148223.0 199.786 11.8329 3 0.00354004 299.164 1 temp/skin_05_90_FH.mzML1296 1 CCMSLIB00006366743 492 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714638 29795.8 77.1444 12.371 2 0.00360107 291.086 1 temp/skin_01_480_FH.mzML492 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714632 152312.0 16.2726 1.33737 2 0.000488281 365.105 1 temp/skin_07_0_OF.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003134570 588 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714632 48146.5 91.981 23.1061 4 0.0038147 165.091 1 temp/skin_02_90_OF.mzML588 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005464123 586 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71463 188194.0 94.2812 79.6177 4 0.0134583 169.049 1 temp/skin_08_90_FH.mzML586 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013651864 1479 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714624 60311.3 228.897 1.5412 8 0.000427246 277.216 1 temp/skin_01_60_OF.mzML1479 1 related spectra of 'alprostadil (Delta Mass:-60.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 277.216 0.0 1.0 3.0 Positive PRIVATE-USER 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651864 CCMSLIB00013655185 965 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714619 36833.7 146.225 1.78185 6 0.000488281 274.03 1 temp/derm_000092383.mzML965 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005436240 112 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714612 104634.0 16.5069 2.25682 2 0.000823975 365.106 1 temp/skin_11_720_UB.mzML112 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013652362 2086 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714591 49234.2 315.694 0.505373 5 9.15527e-05 181.159 1 temp/skin_03_1440_UB.mzML2086 1 related spectra of 'memantine (Delta Mass:0.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 181.159 0.0 1.0 3.0 Positive PRIVATE-USER 181.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013652362 CCMSLIB00003135932 876 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714578 77320.6 137.382 3.08341 5 0.000564575 183.102 1 temp/skin_02_600_OF.mzML876 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 691 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714577 382208.0 107.349 80.5204 4 0.0136108 169.05 1 temp/skin_04_600_OF.mzML691 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005738623 2198 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714504 188000.0 341.782 0.327873 6 9.15527e-05 279.232 1 temp/skin_08_1440_FH.mzML2198 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655151 419 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714486 42168.6 64.7663 2.2717 5 0.000534058 235.093 1 temp/bld_plt1_01_120_1.mzML419 1 CCMSLIB00013650598 1701 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714475 39699.3 258.516 0.965949 7 0.000213623 221.154 1 temp/skin_11_480_FH.mzML1701 1 CCMSLIB00006118423 718 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714471 804337.0 110.142 80.2496 2 0.0135651 169.05 1 temp/skin_03_600_UB.mzML718 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135932 1862 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714456 51581.8 285.933 4.16677 5 0.000762939 183.102 1 temp/skin_03_0_FH.mzML1862 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 700 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714452 276118.0 109.602 79.8885 2 0.013504 169.049 1 temp/skin_05_30_UB.mzML700 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010132843 1640 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714439 139601.0 259.064 0.589284 10 0.000244141 414.301 1 temp/bld_plt1_02_0_1.mzML1640 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00013651150 154 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71443 165413.0 22.5453 1.56035 3 0.000335693 215.139 1 temp/skin_10_600_FH.mzML154 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006673974 990 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71443 371167.0 151.575 3.1213 6 0.000534058 171.102 1 temp/skin_03_360_UB.mzML990 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00005463909 1683 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714419 31614.1 262.171 0.0854167 7 3.05176e-05 357.279 1 temp/bld_plt2_04_90_1.mzML1683 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 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 1.0 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 CCMSLIB00010152336 2636 ccms_peak/raw_data/derm_000092449.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714403 119323.0 411.331 0.169372 3 6.10352e-05 360.362 1 temp/derm_000092449.mzML2636 1 Cetalkonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 360.362 360.362 1.0 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 3.0 Positive MCE-DRUG 360.362 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QDYLMAYUEZBUFO-UHFFFAOYSA-N QDYLMAYUEZBUFO Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152336 CCMSLIB00005464034 156 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714385 48969.5 22.8667 1.30454 5 0.000198364 152.057 1 temp/skin_10_30_UB.mzML156 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00013651150 164 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714382 133762.0 23.8903 2.41145 3 0.000518799 215.139 1 temp/skin_04_240_UB.mzML164 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013645994 1888 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714367 36183.7 286.926 0.660515 5 0.000183105 277.217 1 temp/skin_11_240_OF.mzML1888 1 CCMSLIB00000209572 1719 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714366 80871.1 262.351 1.59562 5 0.000274658 172.133 1 temp/skin_03_600_FH.mzML1719 1 Massbank:EA256104 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209572 CCMSLIB00005733471 1918 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714362 33316.2 293.406 2.38718 5 0.000671387 281.248 1 temp/skin_04_90_UB.mzML1918 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00013648777 2227 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71436 24458.9 351.955 1.65591 5 0.000366211 221.154 1 temp/bld_plt2_10_240_1.mzML2227 1 CCMSLIB00005464123 686 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714339 550787.0 105.5 80.4301 4 0.0135956 169.05 1 temp/skin_11_60_UB.mzML686 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003136870 2497 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714303 109540.0 390.153 0.861887 8 0.000244141 283.263 1 temp/skin_07_240_OF.mzML2497 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714302 104618.0 16.258 1.67172 2 0.000610352 365.106 1 temp/skin_03_360_OF.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005883946 439 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714294 32884.3 68.4227 64.2798 3 0.0131836 205.084 1 temp/skin_07_0_UB.mzML439 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013643520 1301 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714289 146851.0 199.602 12.751 3 0.0038147 299.164 1 temp/skin_09_120_UB.mzML1301 1 CCMSLIB00010138889 1690 ccms_peak/raw_data/derm_000092412.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714288 203094.0 259.963 0.515624 10 0.000213623 414.3 1 temp/derm_000092412.mzML1690 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 0.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010138889 CCMSLIB00005883630 158 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714228 27667.1 23.7763 2.16647 3 0.000366211 169.036 1 temp/bld_plt2_07_0_1.mzML158 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00003138966 1703 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714228 109948.0 260.221 2.40785 5 0.000411987 171.102 1 temp/skin_03_90_OF.mzML1703 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003138966 1576 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714221 128524.0 242.85 2.31867 5 0.000396729 171.102 1 temp/skin_07_720_OF.mzML1576 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679126 1178 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714208 126256.0 184.153 0.0 3 0.0 165.091 1 temp/skin_08_0_FH.mzML1178 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00006679126 1191 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714173 148461.0 183.849 0.462133 3 7.62939e-05 165.091 1 temp/skin_05_90_FH.mzML1191 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00005464123 701 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71417 300461.0 108.973 79.5274 4 0.013443 169.049 1 temp/skin_10_1440_UB.mzML701 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00000221217 472 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714169 35063.7 74.7237 3.04036 3 0.00088501 291.086 1 temp/skin_08_1440_OF.mzML472 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005464123 701 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714148 348690.0 108.476 79.9787 4 0.0135193 169.05 1 temp/skin_05_1440_UB.mzML701 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010132843 1546 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714139 83947.9 236.035 0.441963 10 0.000183105 414.3 1 temp/derm_000092426.mzML1546 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00013651150 163 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714129 101209.0 23.7667 2.41145 3 0.000518799 215.139 1 temp/skin_05_360_UB.mzML163 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006118423 706 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714122 359834.0 109.684 80.1593 2 0.0135498 169.05 1 temp/skin_04_360_UB.mzML706 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003134570 514 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714116 105349.0 80.7073 23.6606 4 0.00390625 165.091 1 temp/skin_05_240_FH.mzML514 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013646089 1991 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714103 120450.0 316.103 0.41348 7 0.00012207 295.227 1 temp/bld_plt1_08_600_1.mzML1991 1 CCMSLIB00003135932 1856 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714094 53533.1 285.449 4.0001 5 0.000732422 183.102 1 temp/skin_05_90_OF.mzML1856 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010125664 2517 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714087 18111.7 389.008 1.49566 6 0.000396729 265.253 1 temp/skin_04_240_FH.mzML2517 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00003134570 590 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71408 134663.0 89.9357 24.5849 4 0.00405884 165.091 1 temp/skin_03_30_FH.mzML590 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013647776 1867 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.714038 60184.3 295.187 3.55924 6 0.000915527 257.227 1 temp/bld_plt1_07_600_1.mzML1867 1 CCMSLIB00005738623 1802 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714031 49280.7 277.215 0.109291 5 3.05176e-05 279.232 1 temp/skin_05_120_FH.mzML1802 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1109 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714031 139851.0 172.849 3.58342 5 0.000656128 183.102 1 temp/skin_10_1440_FH.mzML1109 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 588 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714009 176525.0 93.004 79.9787 5 0.0135193 169.05 1 temp/skin_02_90_FH.mzML588 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00000567955 2121 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.714006 17734.4 327.513 2.82121 5 0.000793457 281.248 1 temp/skin_10_120_FH.mzML2121 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003139085 134 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713998 31131.7 20.1666 3.98259 3 0.00143433 360.15 1 temp/skin_01_30_OF.mzML134 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00005883695 1781 ccms_peak/raw_data/derm_blk_01_20200812121519.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713997 53595.9 262.357 89.2917 3 0.0158081 177.055 1 temp/derm_blk_01_20200812121519.mzML1781 1 ASCORBATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 177.039 0.0 1.0 50-81-7 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 1.0 Positive GNPS-LIBRARY 177.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883695 CCMSLIB00010149160 2120 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713993 39820.5 331.279 1.21975 4 0.000732422 600.467 1 temp/skin_07_120_OF.mzML2120 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013650613 2220 ccms_peak/raw_data/bld_plt2_04_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71399 62370.0 352.164 3.05811 10 0.00106812 349.274 1 temp/bld_plt2_04_360_1.mzML2220 1 CCMSLIB00013651299 1788 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.713955 193047.0 284.124 0.397822 3 0.000183105 460.27 1 temp/bld_plt2_04_720_1.mzML1788 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013648836 1479 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.713953 119904.0 229.116 0.51685 6 0.000152588 295.227 1 temp/skin_07_240_OF.mzML1479 1 CCMSLIB00000221217 464 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713946 32601.1 71.8334 2.93552 3 0.000854492 291.086 1 temp/skin_04_120_OF.mzML464 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003135932 874 ccms_peak/raw_data/skin_09_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713946 108231.0 137.048 3.91676 5 0.000717163 183.102 1 temp/skin_09_360_UB.mzML874 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 879 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713933 103957.0 136.366 3.33341 5 0.000610352 183.102 1 temp/skin_04_240_UB.mzML879 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010125664 2500 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713931 22723.1 389.853 1.15051 6 0.000305176 265.253 1 temp/skin_02_120_FH.mzML2500 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00006367888 343 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713921 24461.8 53.5885 12.1613 2 0.00354004 291.086 1 temp/skin_10_0_FH.mzML343 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367888 CCMSLIB00005738623 2238 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713919 125841.0 343.135 0.437164 6 0.00012207 279.232 1 temp/skin_09_30_FH.mzML2238 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1335 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713917 66141.6 208.131 2.5834 5 0.000473022 183.101 1 temp/skin_02_0_OF.mzML1335 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2542 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713904 373806.0 391.722 0.754151 8 0.000213623 283.263 1 temp/skin_05_120_OF.mzML2542 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003136870 2506 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713895 116461.0 390.274 0.323208 8 9.15527e-05 283.263 1 temp/skin_04_30_OF.mzML2506 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013651299 1844 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.713891 102524.0 283.91 0.530429 3 0.000244141 460.27 1 temp/skin_08_720_UB.mzML1844 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006681219 204 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713879 275935.0 30.0133 0.609937 4 0.000106812 175.119 1 temp/skin_05_0_FH.mzML204 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00005464123 637 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713879 369117.0 96.5682 79.8885 4 0.013504 169.049 1 temp/skin_03_1440_FH.mzML637 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013643816 1666 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.713862 53418.2 254.098 2.82216 7 0.000793457 281.154 1 temp/skin_11_0_UB.mzML1666 1 CCMSLIB00005464123 693 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713857 179175.0 108.592 80.7912 4 0.0136566 169.05 1 temp/skin_09_120_FH.mzML693 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135932 1887 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713852 58058.3 286.996 3.25008 5 0.000595093 183.102 1 temp/skin_03_1440_FH.mzML1887 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 482 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71384 256651.0 76.9021 3.41675 5 0.00062561 183.102 1 temp/skin_10_60_UB.mzML482 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2574 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713831 127569.0 391.627 1.93925 8 0.000549316 283.264 1 temp/skin_11_30_FH.mzML2574 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 2205 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713827 113521.0 344.138 0.655747 7 0.000183105 279.232 1 temp/skin_02_120_UB.mzML2205 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005435780 202 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713796 52243.0 30.4979 2.90571 4 0.000915527 315.08 1 temp/bld_plt2_03_1440_1.mzML202 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00013643816 1187 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.713793 238335.0 182.061 3.25633 6 0.000915527 281.154 1 temp/skin_11_600_FH.mzML1187 1 CCMSLIB00005738623 2252 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713786 175402.0 343.079 1.09291 8 0.000305176 279.232 1 temp/skin_03_1440_FH.mzML2252 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013642323 1472 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.713785 42122.7 229.143 34.0154 6 0.00942993 277.216 1 temp/skin_02_120_FH.mzML1472 1 CCMSLIB00005884958 347 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713773 94720.1 53.4653 73.4245 4 0.013443 183.099 1 temp/skin_01_120_FH.mzML347 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003137276 157 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713771 42818.3 23.1844 17.3607 6 0.00263977 152.057 1 temp/skin_11_360_FH.mzML157 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 152.054 0.0 1.0 73405 3.0 Positive GNPS-NIST14-MATCHES 152.054 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137276 CCMSLIB00003135932 1651 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713769 117822.0 251.67 3.91676 5 0.000717163 183.102 1 temp/skin_11_90_OF.mzML1651 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006119941 204 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713766 59763.6 30.7004 83.205 3 0.0149841 180.102 1 temp/skin_03_90_OF.mzML204 1 Glucosamine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 180.087 0.0 1.0 C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 180.087 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H13NO5 MSWZFWKMSRAUBD-QZABAPFNSA-N MSWZFWKMSRAUBD Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006119941 CCMSLIB00005738623 2222 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713761 178358.0 343.639 0.98362 8 0.000274658 279.232 1 temp/skin_05_30_FH.mzML2222 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134570 583 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713753 87762.2 91.2549 24.5849 4 0.00405884 165.091 1 temp/skin_09_240_OF.mzML583 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005464123 700 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713751 257022.0 110.612 79.8885 4 0.013504 169.049 1 temp/skin_04_30_UB.mzML700 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010133244 111 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713738 499678.0 16.5343 0.584083 6 0.000137329 235.119 1 temp/skin_02_600_FH.mzML111 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003135149 1654 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713735 59997.4 253.909 2.37094 8 0.00088501 373.274 1 temp/bld_plt1_trep_10_120_T3.mzML1654 1 Spectral Match to Cholic acid from NIST14 ESI QqQ Isolated Data from Rob Knight Data deposited by amelnik M+H-2H2O 373.273 0.0 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 373.273 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135149 CCMSLIB00013655185 995 ccms_peak/raw_data/skin_blank_09.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.713711 25534.8 146.675 0.222732 5 6.10352e-05 274.03 1 temp/skin_blank_09.mzML995 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00010140010 1364 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71369 27356.5 211.071 1.44743 4 0.000396729 274.093 1 temp/bld_plt2_09_0_1.mzML1364 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00010133244 115 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713659 417683.0 16.7271 0.519185 6 0.00012207 235.119 1 temp/skin_09_360_OF.mzML115 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00006367396 342 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713607 32985.3 52.7184 12.1613 3 0.00354004 291.086 1 temp/skin_10_600_FH.mzML342 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00005464123 607 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713583 357616.0 93.9961 79.4371 5 0.0134277 169.049 1 temp/skin_11_360_FH.mzML607 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003134570 572 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713553 54524.9 90.8119 23.2909 4 0.00384521 165.091 1 temp/skin_01_1440_UB.mzML572 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005753533 2093 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713552 24935.0 323.82 36.093 2 0.00964355 267.196 1 temp/skin_09_60_FH.mzML2093 1 Massbank: Cyclizine|1-benzhydryl-4-methylpiperazine ESI Hybrid FT Isolated Massbank Massbank M+H 267.186 0.0 1.0 82-92-8 CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3 1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3 3.0 Positive MASSBANK 267.186 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H22N2 UVKZSORBKUEBAZ-UHFFFAOYSA-N UVKZSORBKUEBAZ Benzenoids Benzene and substituted derivatives Diphenylmethanes Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005753533 CCMSLIB00010133244 115 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713547 316193.0 17.0562 0.0648982 6 1.52588e-05 235.119 1 temp/skin_08_720_OF.mzML115 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013651275 1557 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.713529 57048.9 240.979 2.35889 5 0.000427246 181.122 1 temp/skin_07_480_UB.mzML1557 1 CCMSLIB00006679960 2390 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71352 67185.1 368.493 0.215472 9 6.10352e-05 283.263 1 temp/skin_04_1440_UB.mzML2390 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010132843 1535 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713512 101981.0 235.332 0.441963 10 0.000183105 414.3 1 temp/derm_000092442.mzML1535 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00003139097 2456 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713511 59194.5 378.96 0.397283 4 0.00012207 307.263 1 temp/skin_04_60_UB.mzML2456 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 1.0 1783842 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- 3.0 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 CCMSLIB00006118423 680 ccms_peak/raw_data/skin_08_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713495 263442.0 107.347 80.1593 2 0.0135498 169.05 1 temp/skin_08_0_UB.mzML680 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006118423 728 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713488 914530.0 112.929 80.1593 2 0.0135498 169.05 1 temp/skin_07_120_UB.mzML728 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005884957 358 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713486 105261.0 54.929 73.1744 5 0.0133972 183.099 1 temp/skin_07_720_OF.mzML358 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00000567955 2354 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713447 65383.8 363.015 2.17016 8 0.000610352 281.248 1 temp/skin_04_720_OF.mzML2354 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005463906 1626 ccms_peak/raw_data/bld_plt1_10_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713447 62079.1 253.974 0.163513 8 6.10352e-05 373.274 1 temp/bld_plt1_10_600_1.mzML1626 1 CHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 373.274 408.288 1.0 81-25-4 221493.0 [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[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 1.0 Positive GNPS-MSMLS 373.274 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:CCMSLIB00005463906 CCMSLIB00013643526 161 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.713446 109591.0 23.9132 2.19868 4 0.000473022 215.139 1 temp/skin_05_120_UB.mzML161 1 CCMSLIB00010132843 1650 ccms_peak/raw_data/bld_plt1_trep_09_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713432 164449.0 258.158 0.662945 10 0.000274658 414.301 1 temp/bld_plt1_trep_09_120_T1.mzML1650 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00003136870 2676 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713415 32263.4 415.79 1.29283 8 0.000366211 283.263 1 temp/skin_05_120_FH.mzML2676 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003134570 570 ccms_peak/raw_data/skin_07_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713414 95056.9 89.1855 24.0303 4 0.00396729 165.091 1 temp/skin_07_720_OF.mzML570 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005464123 692 ccms_peak/raw_data/skin_09_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713406 290416.0 109.331 79.3469 4 0.0134125 169.049 1 temp/skin_09_240_OF.mzML692 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003134570 504 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713404 95744.2 79.2868 23.5682 4 0.00389099 165.091 1 temp/skin_10_30_OF.mzML504 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006679960 2556 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713393 201446.0 392.696 0.323208 9 9.15527e-05 283.263 1 temp/skin_04_0_UB.mzML2556 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010125664 2240 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713388 23067.5 347.071 1.49566 5 0.000396729 265.253 1 temp/skin_10_1440_UB.mzML2240 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00003135932 1825 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713386 40432.5 285.69 4.66678 5 0.000854492 183.102 1 temp/skin_07_90_FH.mzML1825 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 701 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713386 415275.0 111.79 80.3398 2 0.0135803 169.05 1 temp/skin_10_0_UB.mzML701 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006367888 442 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713386 25510.0 70.8993 11.9516 2 0.003479 291.087 1 temp/skin_08_30_UB.mzML442 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367888 CCMSLIB00003135932 1594 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713378 46117.3 246.949 2.91674 5 0.000534058 183.102 1 temp/skin_02_600_FH.mzML1594 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 685 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713378 177640.0 108.56 80.069 2 0.0135345 169.05 1 temp/skin_01_240_OF.mzML685 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010152594 2204 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713373 413632.0 341.672 0.218639 2 6.10352e-05 279.159 1 temp/skin_10_30_UB.mzML2204 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00003134570 599 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713361 124160.0 91.9245 24.2152 4 0.0039978 165.091 1 temp/skin_03_600_OF.mzML599 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135932 1873 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71334 63782.2 285.418 4.2501 5 0.000778198 183.102 1 temp/skin_03_90_FH.mzML1873 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655151 624 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.713333 22354.6 95.6037 3.11547 4 0.000732422 235.093 1 temp/bld_plt1_05_60_1.mzML624 1 CCMSLIB00010133244 113 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713311 321892.0 16.8119 0.778778 6 0.000183105 235.119 1 temp/skin_11_600_OF.mzML113 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00010133711 1456 ccms_peak/raw_data/derm_000092384.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713311 67627.7 225.188 0.654439 9 0.000305176 466.317 1 temp/derm_000092384.mzML1456 1 Glycocholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 466.316 465.309 1.0 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]3C[C@H](O)[C@]12C """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""" RFDAIACWWDREDC-FRVQLJSFSA-N 3.0 Positive MCE-DRUG 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:CCMSLIB00010133711 CCMSLIB00010108593 307 ccms_peak/raw_data/bld_plt1_09_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713302 92511.0 47.14 1.83746 2 0.000305176 166.086 1 temp/bld_plt1_09_60_1.mzML307 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00005436240 107 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713298 72745.2 15.9539 1.00303 2 0.000366211 365.105 1 temp/skin_02_0_OF.mzML107 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003134570 584 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713278 79525.1 89.821 23.8455 4 0.00393677 165.091 1 temp/skin_09_720_FH.mzML584 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135259 2979 ccms_peak/raw_data/skin_blank_22.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713259 36213.5 446.361 6.7547 2 0.00141907 210.087 1 temp/skin_blank_22.mzML2979 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006521569 206 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713245 26358.9 31.2033 11.2922 3 0.00204468 181.072 1 temp/skin_09_30_UB.mzML206 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00000567955 1886 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713237 49346.6 292.561 1.41061 6 0.000396729 281.247 1 temp/skin_02_720_OF.mzML1886 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 874 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713233 125684.0 137.468 3.00007 5 0.000549316 183.102 1 temp/skin_08_1440_UB.mzML874 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 676 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713232 289168.0 107.028 80.4301 4 0.0135956 169.05 1 temp/skin_10_1440_OF.mzML676 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006675448 387 ccms_peak/raw_data/bld_plt1_10_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713223 37422.5 60.4269 0.149162 3 6.10352e-05 409.187 1 temp/bld_plt1_10_120_1.mzML387 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00003135259 2510 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713207 29024.1 399.782 7.48101 2 0.00157166 210.088 1 temp/bld_plt2_trep_07_120_T2.mzML2510 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00013647456 1486 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.713196 178003.0 228.855 3.30785 9 0.000976562 295.227 1 temp/skin_08_720_UB.mzML1486 1 CCMSLIB00005435564 1388 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713183 66222.0 213.716 3.16883 7 0.00146484 462.267 1 temp/derm_000092421.mzML1388 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-3H2O+H 462.266 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 462.266 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435564 CCMSLIB00006118423 696 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713179 426299.0 107.126 79.8885 2 0.013504 169.049 1 temp/skin_04_360_OF.mzML696 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013642318 1478 ccms_peak/raw_data/skin_02_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.713176 43779.5 229.774 9.57738 7 0.00265503 277.216 1 temp/skin_02_600_OF.mzML1478 1 CCMSLIB00013643526 157 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.713167 125024.0 23.0813 1.1348 4 0.000244141 215.139 1 temp/skin_10_1440_FH.mzML157 1 CCMSLIB00003136870 2480 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713155 142311.0 389.677 0.754151 8 0.000213623 283.263 1 temp/skin_07_120_OF.mzML2480 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010118560 1611 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713152 37811.6 243.739 81.8161 4 0.0154724 189.127 1 temp/skin_11_1440_UB.mzML1611 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010118560 CCMSLIB00005738623 2198 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713135 199573.0 342.939 0.98362 6 0.000274658 279.232 1 temp/skin_08_0_OF.mzML2198 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006673974 974 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713123 198759.0 150.16 3.65638 6 0.00062561 171.102 1 temp/skin_05_720_UB.mzML974 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00006673974 974 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713117 493393.0 152.185 3.38884 5 0.000579834 171.102 1 temp/skin_07_480_OF.mzML974 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00013645351 1693 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.713103 33778.6 259.987 55.4072 7 0.0122528 221.153 1 temp/skin_03_30_OF.mzML1693 1 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713101 90139.2 16.1711 1.50454 2 0.000549316 365.106 1 temp/skin_01_90_OF.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00006679126 1195 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713097 205681.0 183.425 0.554559 3 9.15527e-05 165.091 1 temp/skin_02_1440_UB.mzML1195 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00003139097 2460 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713095 37352.6 377.923 0.0993207 4 3.05176e-05 307.263 1 temp/skin_04_90_UB.mzML2460 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 1.0 1783842 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- 3.0 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 CCMSLIB00005738623 1813 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713093 39634.1 276.845 0.218582 5 6.10352e-05 279.232 1 temp/skin_05_600_UB.mzML1813 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679126 1185 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71309 140728.0 183.735 0.646986 3 0.000106812 165.091 1 temp/skin_07_240_FH.mzML1185 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00006680071 1337 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71308 53409.8 205.993 0.336081 9 0.00012207 363.217 1 temp/bld_plt2_04_90_1.mzML1337 1 CORTISOL ESI Orbitrap isolated MoNA MoNA:MoNA037253 M+H 363.217 0.0 1.0 C[C@@]12CCC(=O)C=C2CC[C@H]3[C@@H]4CC[C@@](C(=O)CO)([C@@]4(C)C[C@@H]([C@@H]31)O)O """InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1""" 3.0 positive MONA 363.217 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006680071 CCMSLIB00010145118 1207 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.713074 45656.3 182.169 1.04121 2 0.000305176 293.098 1 temp/bld_plt1_blk_05.mzML1207 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013651747 2053 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.713059 36547.8 316.05 2.07239 3 0.000854492 412.322 1 temp/skin_07_240_FH.mzML2053 1 CCMSLIB00013655185 950 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71302 50606.4 147.303 0.668195 6 0.000183105 274.03 1 temp/bld_plt1_03_480_1.mzML950 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003138338 1615 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712991 24125.6 243.884 80.8479 5 0.0152893 189.127 1 temp/skin_03_1440_UB.mzML1615 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Rob Knight Data deposited by aaksenov M+H 189.112 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 189.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138338 CCMSLIB00004694538 431 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712985 32652.2 66.4617 64.131 3 0.0131531 205.084 1 temp/skin_11_1440_OF.mzML431 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00003138468 1832 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712982 40039.1 289.843 0.597917 8 0.000213623 357.279 1 temp/bld_plt1_08_600_1.mzML1832 1 Spectral Match to Chenodeoxycholic acid from NIST14 ESI QQQ Isolated Data from Joshua Wollam Data deposited by fevargas M+H-2H2O 357.279 392.293 1.0 474259 C[C@H](CCC(=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/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 3.0 Positive GNPS-NIST14-MATCHES 357.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 RUDATBOHQWOJDD-BSWAIDMHSA-N RUDATBOHQWOJDD Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138468 CCMSLIB00005774649 2169 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712975 62561.3 339.355 0.335131 2 9.15527e-05 273.185 1 temp/skin_07_120_OF.mzML2169 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003135932 896 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712968 120487.0 139.28 3.33341 5 0.000610352 183.102 1 temp/skin_08_480_UB.mzML896 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000565063 1842 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712967 492377.0 288.303 2.55729 3 0.000427246 167.07 1 temp/bld_plt2_01_480_1.mzML1842 1 MoNA:2745244 Napagin a LC-ESI-ITFT LC-ESI-ITFT isolated MoNA MoNA [M+H]+ 167.07 0.0 1.0 CCOC(=O)c1ccc(O)cc1 InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 MONA 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000565063 CCMSLIB00013642312 1832 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712958 32488.5 286.407 13.7605 5 0.0038147 277.216 1 temp/skin_01_720_OF.mzML1832 1 CCMSLIB00006673974 973 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712952 245314.0 150.986 3.5672 6 0.000610352 171.102 1 temp/skin_04_720_UB.mzML973 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00013655151 517 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712932 29452.3 79.3279 2.59622 4 0.000610352 235.093 1 temp/bld_plt1_07_600_1.mzML517 1 CCMSLIB00013645344 1549 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712906 52199.4 237.118 83.3261 5 0.0150909 181.122 1 temp/skin_09_720_OF.mzML1549 1 CCMSLIB00013643343 1478 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712905 35793.1 229.795 2.3118 5 0.000640869 277.216 1 temp/skin_04_30_UB.mzML1478 1 CCMSLIB00005884958 1324 ccms_peak/raw_data/skin_01_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712895 110548.0 209.119 84.9257 4 0.0155487 183.102 1 temp/skin_01_240_FH.mzML1324 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003134570 570 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71287 64820.4 90.0845 24.2152 4 0.0039978 165.091 1 temp/skin_09_90_UB.mzML570 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135932 880 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712857 129052.0 138.541 3.83343 5 0.000701904 183.102 1 temp/skin_08_60_OF.mzML880 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655185 954 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712854 44926.0 147.831 3.11824 6 0.000854492 274.031 1 temp/bld_plt1_04_600_1.mzML954 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005436240 112 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71284 87323.8 16.2987 3.42702 2 0.00125122 365.106 1 temp/skin_04_1440_OF.mzML112 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135932 1873 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712839 39493.8 288.497 4.41677 5 0.000808716 183.102 1 temp/skin_09_480_UB.mzML1873 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006581638 2493 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712838 49402.3 388.228 0.218582 7 6.10352e-05 279.232 1 temp/skin_02_1440_FH.mzML2493 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00003135932 893 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712837 140703.0 138.233 3.91676 5 0.000717163 183.102 1 temp/skin_10_120_FH.mzML893 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 593 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712829 103699.0 93.2678 23.9379 4 0.00395203 165.091 1 temp/skin_10_1440_FH.mzML593 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013650559 1880 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71281 39418.4 292.094 2.17077 7 0.000640869 295.227 1 temp/skin_09_0_UB.mzML1880 1 CCMSLIB00003134570 533 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712789 157622.0 80.8189 24.2152 4 0.0039978 165.091 1 temp/skin_11_120_OF.mzML533 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003138966 1777 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712788 90942.5 272.678 1.33769 5 0.000228882 171.102 1 temp/skin_09_360_OF.mzML1777 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006118658 1533 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712774 95399.9 238.032 0.889507 3 0.000213623 240.159 1 temp/skin_09_60_OF.mzML1533 1 Salbutamol - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 240.159 0.0 1.0 CC(C)(C)NCC(c1ccc(c(c1)CO)O)O InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 240.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H21NO3 NDAUXUAQIAJITI-UHFFFAOYSA-N NDAUXUAQIAJITI Benzenoids Benzene and substituted derivatives Benzyl alcohols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118658 CCMSLIB00013643520 1165 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712768 199753.0 181.151 12.853 3 0.00384521 299.164 1 temp/skin_07_90_UB.mzML1165 1 CCMSLIB00005738623 1826 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712751 82361.4 277.963 0.0 5 0.0 279.232 1 temp/skin_11_1440_OF.mzML1826 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 720 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712744 415571.0 114.979 80.9717 4 0.0136871 169.05 1 temp/skin_04_1440_OF.mzML720 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005738623 1825 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71274 67473.0 278.125 0.109291 6 3.05176e-05 279.232 1 temp/skin_03_0_UB.mzML1825 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643816 1683 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712733 90218.5 254.154 4.34178 7 0.0012207 281.154 1 temp/skin_11_480_UB.mzML1683 1 CCMSLIB00013654623 1026 ccms_peak/raw_data/bld_plt1_10_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712715 30235.1 159.62 3.0617 5 0.000915527 299.027 1 temp/bld_plt1_10_1440_1.mzML1026 1 CCMSLIB00013642312 1881 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712714 26026.1 287.043 15.0815 5 0.00418091 277.216 1 temp/skin_11_30_UB.mzML1881 1 CCMSLIB00003134570 620 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712711 120283.0 94.6714 24.0303 4 0.00396729 165.091 1 temp/skin_11_480_OF.mzML620 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003138966 1587 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712705 172980.0 243.477 3.478 5 0.000595093 171.101 1 temp/skin_11_360_FH.mzML1587 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006118423 712 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712703 373449.0 109.121 79.7079 2 0.0134735 169.049 1 temp/skin_03_60_OF.mzML712 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013643520 1152 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712692 204675.0 181.514 12.955 3 0.00387573 299.164 1 temp/skin_01_0_UB.mzML1152 1 CCMSLIB00005738623 1792 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712673 49791.7 277.165 0.98362 5 0.000274658 279.232 1 temp/skin_04_240_OF.mzML1792 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010150328 2435 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712657 57924.3 373.785 0.654672 5 0.000213623 326.306 1 temp/skin_04_480_FH.mzML2435 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150328 CCMSLIB00005435780 316 ccms_peak/raw_data/bld_plt1_02_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712652 19601.3 49.4902 3.09942 2 0.000976562 315.08 1 temp/bld_plt1_02_0_1.mzML316 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00005738623 1788 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712648 35451.7 277.048 0.327873 5 9.15527e-05 279.232 1 temp/skin_10_1440_OF.mzML1788 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 690 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712631 580170.0 104.626 80.1593 4 0.0135498 169.05 1 temp/skin_11_360_OF.mzML690 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006521569 214 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712625 40341.4 32.0272 11.2922 3 0.00204468 181.072 1 temp/skin_05_90_FH.mzML214 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00013642900 1624 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712625 143336.0 249.218 5.13509 3 0.00152588 297.149 1 temp/skin_04_360_UB.mzML1624 1 CCMSLIB00006675448 377 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712616 42717.3 58.4554 0.074581 3 3.05176e-05 409.187 1 temp/bld_plt1_10_60_1.mzML377 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00005464123 705 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712586 415579.0 107.16 80.6106 4 0.0136261 169.05 1 temp/skin_11_60_OF.mzML705 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005464123 707 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712583 439361.0 108.283 80.5204 4 0.0136108 169.05 1 temp/skin_03_90_FH.mzML707 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010137482 995 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712562 158069.0 150.993 0.531871 5 9.15527e-05 172.133 1 temp/skin_03_120_FH.mzML995 1 gabapentin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 172.133 171.126 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010137482 CCMSLIB00010140012 1409 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712555 46921.1 219.53 0.334022 3 9.15527e-05 274.092 1 temp/bld_plt2_01_480_1.mzML1409 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00013644959 963 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712551 25955.1 147.605 3.8619 3 0.0012207 316.09 1 temp/bld_plt2_01_1440_1.mzML963 1 related spectra of 'sulfaquinoxaline (Delta Mass:15.01)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 316.089 0.0 1.0 3.0 Positive PRIVATE-USER 316.089 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013644959 CCMSLIB00003134570 583 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712517 65411.2 92.0944 23.5682 4 0.00389099 165.091 1 temp/skin_07_30_OF.mzML583 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00000205903 150 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712486 29924.3 22.49 1.51935 4 0.000366211 241.031 1 temp/bld_plt1_11_480_1.mzML150 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00010140012 1410 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712484 28873.7 221.007 0.668044 3 0.000183105 274.092 1 temp/bld_plt1_05_60_1.mzML1410 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00013651150 164 ccms_peak/raw_data/skin_05_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712448 78830.7 24.027 2.34053 3 0.00050354 215.139 1 temp/skin_05_240_UB.mzML164 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013642323 1881 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71244 52478.2 287.422 33.3549 6 0.00924683 277.216 1 temp/skin_03_360_FH.mzML1881 1 CCMSLIB00005464123 634 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712413 271628.0 97.8061 79.9787 4 0.0135193 169.05 1 temp/skin_05_360_FH.mzML634 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013651299 1834 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712408 103116.0 284.188 0.861948 3 0.000396729 460.269 1 temp/skin_10_30_UB.mzML1834 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005738623 1802 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712401 53530.0 277.617 0.109291 5 3.05176e-05 279.232 1 temp/skin_09_480_UB.mzML1802 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1993 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712395 36603.4 305.903 4.66678 5 0.000854492 183.102 1 temp/skin_09_720_UB.mzML1993 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 704 ccms_peak/raw_data/skin_04_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712391 317791.0 107.181 80.2496 4 0.0135651 169.05 1 temp/skin_04_90_UB.mzML704 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010125664 2471 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71237 38320.4 391.283 0.345152 8 9.15527e-05 265.253 1 temp/bld_plt2_11_360_1.mzML2471 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00000205903 148 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712365 39062.0 22.0106 1.39274 4 0.000335693 241.031 1 temp/bld_plt1_09_120_1.mzML148 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00003135932 1633 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712363 99700.1 253.546 3.58342 5 0.000656128 183.102 1 temp/skin_05_240_FH.mzML1633 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1868 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712362 49220.8 291.862 3.58342 6 0.000656128 183.102 1 temp/skin_01_600_UB.mzML1868 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 691 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712361 262161.0 106.745 79.9787 2 0.0135193 169.05 1 temp/skin_05_30_OF.mzML691 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005464123 670 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712348 252539.0 106.258 80.5204 4 0.0136108 169.05 1 temp/skin_02_360_OF.mzML670 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005883695 1780 ccms_peak/raw_data/derm_condition2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712333 52121.5 262.059 88.516 3 0.0156708 177.055 1 temp/derm_condition2.mzML1780 1 ASCORBATE - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 177.039 0.0 1.0 50-81-7 [H][C@@]1(OC(=O)C(O)=C1O)[C@@H](O)CO InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1 1.0 Positive GNPS-LIBRARY 177.039 UPDATE-SINGLE-ANNOTATED-GOLD Gold C6H8O6 CIWBSHSKHKDKBQ-JLAZNSOCSA-N CIWBSHSKHKDKBQ Organoheterocyclic compounds Dihydrofurans Furanones Polyketides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883695 CCMSLIB00006681219 208 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712315 99215.5 30.7698 0.697071 4 0.00012207 175.119 1 temp/skin_02_90_OF.mzML208 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00003135932 877 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7123 106358.0 136.598 3.16674 5 0.000579834 183.102 1 temp/skin_10_720_OF.mzML877 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010128712 211 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712288 142744.0 31.3244 1.07502 5 0.000244141 227.103 1 temp/skin_09_720_UB.mzML211 1 Carbidopa LC-ESI Orbitrap Crude Pieter C. Dorrestein Nina Zhao M+H 227.103 226.095 1.0 28860-95-9 34359 O=C(O)[C@@](NN)(Cc1cc(O)c(O)cc1)C InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1 3.0 Positive GNPS-LIBRARY 227.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N2O4 TZFNLOMSOLWIDK-JTQLQIEISA-N TZFNLOMSOLWIDK Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128712 CCMSLIB00006553938 2313 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712286 30573.9 364.747 7.92101 4 0.00222778 281.248 1 temp/bld_plt2_03_1440_1.mzML2313 1 linoleic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 281.25 280.24 1.0 O=C(O)CCCCCCCC=CCC=CCCCCC InChI=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) 1.0 Positive BMDMS-NP 281.25 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-UHFFFAOYSA-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:CCMSLIB00006553938 CCMSLIB00013647191 1746 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712281 37212.1 267.94 1.04081 7 0.000305176 293.211 1 temp/skin_07_0_UB.mzML1746 1 CCMSLIB00003134570 594 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712279 107458.0 90.242 24.2152 4 0.0039978 165.091 1 temp/skin_05_240_OF.mzML594 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006118423 725 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712271 523293.0 110.822 80.6106 2 0.0136261 169.05 1 temp/skin_03_480_UB.mzML725 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010118559 1249 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712263 130578.0 194.734 2.85374 5 0.000488281 171.102 1 temp/skin_02_360_UB.mzML1249 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00003135932 1649 ccms_peak/raw_data/skin_07_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712262 53540.0 255.887 3.83343 5 0.000701904 183.102 1 temp/skin_07_90_UB.mzML1649 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642738 2209 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712247 66166.9 348.285 3.39768 4 0.00112915 332.331 1 temp/derm_000092383.mzML2209 1 CCMSLIB00000424785 310 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712244 23437.2 47.9215 6.32022 2 0.00114441 181.072 1 temp/bld_plt1_11_0_1.mzML310 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00003138966 1567 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712243 137121.0 243.312 3.12128 5 0.000534058 171.101 1 temp/skin_08_360_UB.mzML1567 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00013655151 500 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712239 29691.6 78.1856 2.66113 4 0.00062561 235.093 1 temp/bld_plt1_01_0_1.mzML500 1 CCMSLIB00013651150 159 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712226 133898.0 23.2219 2.19868 3 0.000473022 215.139 1 temp/skin_11_0_FH.mzML159 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00010150328 2419 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712219 58115.3 376.031 0.0935246 5 3.05176e-05 326.305 1 temp/skin_09_720_FH.mzML2419 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150328 CCMSLIB00005738623 2228 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712213 123049.0 343.986 1.63937 6 0.000457764 279.232 1 temp/skin_01_90_FH.mzML2228 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 551 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712205 47582.9 85.9527 81.2425 5 0.0137329 169.05 1 temp/skin_07_480_OF.mzML551 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005464123 699 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712193 356848.0 107.147 80.7009 4 0.0136414 169.05 1 temp/skin_04_600_UB.mzML699 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135932 1501 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71219 66132.2 233.679 3.75009 5 0.000686646 183.102 1 temp/skin_08_120_FH.mzML1501 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013655151 416 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712185 32992.3 63.7011 2.2717 4 0.000534058 235.093 1 temp/bld_plt1_09_120_1.mzML416 1 CCMSLIB00005435562 1426 ccms_peak/raw_data/derm_000092432.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712156 360195.0 221.504 3.18474 13 0.00158691 498.289 1 temp/derm_000092432.mzML1426 1 taurocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 498.287 515.292 1.0 ?81-24-3 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 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?/m0/s1 1.0 Positive BILELIB19 498.287 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435562 CCMSLIB00003135932 1649 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712124 61823.9 254.571 3.75009 5 0.000686646 183.102 1 temp/skin_07_360_FH.mzML1649 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 714 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712117 400459.0 109.622 80.3398 2 0.0135803 169.05 1 temp/skin_05_600_UB.mzML714 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135932 957 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712116 112235.0 150.171 3.91676 5 0.000717163 183.102 1 temp/skin_08_120_FH.mzML957 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2543 ccms_peak/raw_data/skin_04_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712102 132390.0 392.603 1.29283 8 0.000366211 283.263 1 temp/skin_04_720_FH.mzML2543 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010133612 1835 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712098 81115.9 284.634 43.3645 2 0.0199585 460.269 1 temp/skin_02_480_UB.mzML1835 1 cerivastatin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 460.249 459.242 1.0 COCc1c(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)nc1C(C)C """InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,29-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1""" SEERZIQQUAZTOL-ANMDKAQQSA-N 3.0 Positive MCE-DRUG 460.249 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C26H34FNO5 SEERZIQQUAZTOL-ANMDKAQQSA-N SEERZIQQUAZTOL Organoheterocyclic compounds Pyridines and derivatives Phenylpyridines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133612 CCMSLIB00006118423 677 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712092 198180.0 107.303 80.069 2 0.0135345 169.05 1 temp/skin_02_720_OF.mzML677 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005464123 716 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712079 447324.0 109.244 80.1593 4 0.0135498 169.05 1 temp/skin_03_120_FH.mzML716 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00000565063 1839 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712076 636495.0 289.079 3.10528 3 0.000518799 167.071 1 temp/bld_plt2_02_360_1.mzML1839 1 MoNA:2745244 Napagin a LC-ESI-ITFT LC-ESI-ITFT isolated MoNA MoNA [M+H]+ 167.07 0.0 1.0 CCOC(=O)c1ccc(O)cc1 InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 MONA 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000565063 CCMSLIB00004694538 453 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712061 31073.2 68.8766 63.3126 3 0.0129852 205.084 1 temp/skin_01_600_OF.mzML453 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00006118671 1533 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712061 77287.5 238.022 0.190609 2 4.57764e-05 240.159 1 temp/skin_08_360_UB.mzML1533 1 Salbutamol - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 240.159 0.0 1.0 CC(C)(C)NCC(c1ccc(c(c1)CO)O)O InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 240.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H21NO3 NDAUXUAQIAJITI-UHFFFAOYSA-N NDAUXUAQIAJITI Benzenoids Benzene and substituted derivatives Benzyl alcohols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118671 CCMSLIB00003135932 1850 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712061 48504.8 285.834 3.50009 5 0.000640869 183.102 1 temp/skin_05_60_OF.mzML1850 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 708 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71205 307051.0 109.202 79.7079 2 0.0134735 169.049 1 temp/skin_09_720_OF.mzML708 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003136870 2496 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712045 77364.6 392.679 1.07736 8 0.000305176 283.263 1 temp/skin_01_90_OF.mzML2496 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013645344 1553 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712038 41618.9 237.466 83.9158 5 0.0151978 181.122 1 temp/skin_01_60_FH.mzML1553 1 CCMSLIB00006118423 716 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712034 450924.0 109.754 80.069 3 0.0135345 169.05 1 temp/skin_03_240_OF.mzML716 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013655151 326 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712034 31749.0 50.3034 1.1034 4 0.000259399 235.092 1 temp/bld_plt1_08_240_1.mzML326 1 CCMSLIB00010132841 1632 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71203 341267.0 259.339 0.589284 10 0.000244141 414.301 1 temp/bld_plt1_04_240_1.mzML1632 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132841 CCMSLIB00005749721 1100 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.712018 50694.2 172.185 1.00835 4 0.000366211 363.18 1 temp/skin_09_60_OF.mzML1100 1 Massbank:PR304010 Secoisolariciresinol ESI qTof Isolated Massbank Massbank M+H 363.18 0.0 1.0 COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1 1S/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/m0/s1 3.0 Positive MASSBANK 363.18 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C20H26O6 PUETUDUXMCLALY-HOTGVXAUSA-N PUETUDUXMCLALY Lignans, neolignans and related compounds Dibenzylbutane lignans Dibenzylbutanediol lignans Lignans Dibenzylbutane lignans Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005749721 CCMSLIB00013655151 615 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.712005 34850.7 96.0155 2.40151 5 0.000564575 235.093 1 temp/bld_plt1_02_600_1.mzML615 1 CCMSLIB00006581638 2530 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711999 51519.2 387.268 0.0 6 0.0 279.232 1 temp/skin_03_60_UB.mzML2530 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00000567955 2397 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711989 44769.8 364.1 1.73613 5 0.000488281 281.247 1 temp/skin_03_1440_UB.mzML2397 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005884958 230 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711978 55752.8 34.6269 84.9257 4 0.0155487 183.102 1 temp/skin_02_0_FH.mzML230 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00005464123 614 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711938 125655.0 97.057 79.8885 4 0.013504 169.049 1 temp/skin_01_30_UB.mzML614 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006366412 432 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711918 39275.5 67.5749 12.1613 3 0.00354004 291.086 1 temp/skin_02_120_OF.mzML432 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00006521569 231 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711881 29082.6 34.3171 13.1461 3 0.00238037 181.072 1 temp/skin_09_0_OF.mzML231 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00013646220 1859 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.711851 151845.0 287.208 1.24044 7 0.000366211 295.227 1 temp/skin_09_1440_OF.mzML1859 1 CCMSLIB00013651275 1593 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.711837 50017.8 241.453 2.44313 5 0.000442505 181.122 1 temp/skin_09_360_FH.mzML1593 1 CCMSLIB00003136870 2541 ccms_peak/raw_data/skin_05_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711821 148495.0 389.104 1.5083 8 0.000427246 283.263 1 temp/skin_05_240_OF.mzML2541 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00010149160 2157 ccms_peak/raw_data/skin_05_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711809 49932.3 333.706 0.0 5 0.0 600.468 1 temp/skin_05_1440_OF.mzML2157 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005464123 619 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7118 294841.0 96.7504 80.5204 4 0.0136108 169.05 1 temp/skin_05_600_FH.mzML619 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006118423 681 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711792 285370.0 108.583 80.6106 2 0.0136261 169.05 1 temp/skin_08_60_OF.mzML681 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003134570 547 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711773 236559.0 84.3304 24.0303 4 0.00396729 165.091 1 temp/skin_07_120_UB.mzML547 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003136870 2505 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711762 169423.0 391.106 0.861887 8 0.000244141 283.263 1 temp/skin_08_480_OF.mzML2505 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003134570 570 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711761 70196.7 90.7802 24.4 4 0.00402832 165.091 1 temp/skin_07_480_FH.mzML570 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013651299 1797 ccms_peak/raw_data/bld_plt1_01_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.711725 97031.2 285.489 0.132607 3 6.10352e-05 460.27 1 temp/bld_plt1_01_120_1.mzML1797 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005738623 2234 ccms_peak/raw_data/skin_03_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711723 212347.0 342.276 0.327873 6 9.15527e-05 279.232 1 temp/skin_03_120_FH.mzML2234 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651676 2322 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.711698 54008.0 372.013 1.72491 6 0.00038147 221.154 1 temp/bld_plt2_03_720_1.mzML2322 1 CCMSLIB00003136956 2715 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711695 83477.9 432.193 1.87714 3 0.00109863 585.27 1 temp/bld_plt2_07_480_1.mzML2715 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 1.0 635-65-4 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- 3.0 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 CCMSLIB00003134570 502 ccms_peak/raw_data/skin_10_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711682 104631.0 78.7224 23.753 4 0.00392151 165.091 1 temp/skin_10_240_OF.mzML502 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013642506 1208 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71168 186682.0 183.918 2.86329 7 0.000701904 245.139 1 temp/skin_07_360_UB.mzML1208 1 CCMSLIB00003135932 1641 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711676 100066.0 253.413 3.75009 5 0.000686646 183.102 1 temp/skin_04_30_FH.mzML1641 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 2273 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711663 54992.8 353.404 0.868065 6 0.000244141 281.247 1 temp/skin_10_0_UB.mzML2273 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013645994 1855 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.711633 24515.3 287.02 0.660515 5 0.000183105 277.216 1 temp/skin_02_480_OF.mzML1855 1 CCMSLIB00003134570 551 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711615 60226.6 84.2658 23.5682 4 0.00389099 165.091 1 temp/skin_02_720_UB.mzML551 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010149160 2118 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711582 66281.8 328.09 0.304938 5 0.000183105 600.468 1 temp/skin_08_480_FH.mzML2118 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00010144920 1871 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711579 40631.3 286.553 1.2464 3 0.000396729 318.301 1 temp/skin_02_1440_UB.mzML1871 1 phytosphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 318.3 317.293 1.0 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 3.0 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:CCMSLIB00010144920 CCMSLIB00003135932 1341 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711578 62921.4 208.346 3.25008 5 0.000595093 183.102 1 temp/skin_08_360_UB.mzML1341 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 1705 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711564 45414.9 263.338 0.327873 4 9.15527e-05 279.232 1 temp/skin_09_240_UB.mzML1705 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2884 ccms_peak/raw_data/bld_plt2_01_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711559 39064.8 458.94 0.98362 6 0.000274658 279.232 1 temp/bld_plt2_01_240_1.mzML2884 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006118423 715 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711557 425713.0 109.055 79.8885 2 0.013504 169.049 1 temp/skin_11_120_OF.mzML715 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005731255 2266 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711546 56043.7 352.121 2.17016 6 0.000610352 281.248 1 temp/skin_08_240_FH.mzML2266 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00006673974 959 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711505 185554.0 151.225 4.10228 6 0.000701904 171.102 1 temp/skin_07_90_FH.mzML959 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00013643520 1312 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.711481 147729.0 200.071 11.8329 3 0.00354004 299.164 1 temp/skin_11_0_UB.mzML1312 1 CCMSLIB00013655185 951 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.711474 42350.2 147.112 2.00459 6 0.000549316 274.031 1 temp/bld_plt1_10_60_1.mzML951 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00010132844 1654 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711471 200454.0 257.955 1.03125 9 0.000427246 414.301 1 temp/bld_plt2_08_60_1.mzML1654 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00013651122 1451 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71146 182001.0 225.104 1.66698 6 0.000518799 311.222 1 temp/bld_plt1_09_360_1.mzML1451 1 CCMSLIB00013645927 2099 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.711459 77065.9 320.145 0.826959 7 0.000244141 295.227 1 temp/skin_03_60_UB.mzML2099 1 CCMSLIB00005738623 2214 ccms_peak/raw_data/skin_08_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711458 79529.1 343.655 0.98362 5 0.000274658 279.232 1 temp/skin_08_0_FH.mzML2214 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005744861 361 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711454 29417.8 55.2474 0.838723 3 0.000244141 291.086 1 temp/skin_09_1440_OF.mzML361 1 Massbank:PR302597 Catechin ESI qTof Isolated Massbank Massbank M+H 291.086 0.0 1.0 O[C@H]1CC2=C(O)C=C(O)C=C2O[C@@H]1C1=CC(O)=C(O)C=C1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1 3.0 Positive MASSBANK 291.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-DZGCQCFKSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005744861 CCMSLIB00005436240 106 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711439 78148.7 15.8755 1.33737 2 0.000488281 365.105 1 temp/skin_11_0_UB.mzML106 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010132843 1529 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711434 111108.0 235.717 0.368303 10 0.000152588 414.3 1 temp/derm_000092373.mzML1529 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00006118423 708 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711429 457406.0 111.064 80.6106 2 0.0136261 169.05 1 temp/skin_10_90_FH.mzML708 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00000221217 328 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711419 28910.1 49.5924 2.51616 3 0.000732422 291.086 1 temp/skin_11_720_FH.mzML328 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006581638 2486 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711414 18411.8 388.992 0.327873 5 9.15527e-05 279.232 1 temp/skin_08_60_UB.mzML2486 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00003135932 867 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711412 92849.4 137.507 3.58342 5 0.000656128 183.102 1 temp/skin_01_720_OF.mzML867 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 633 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711399 85027.0 96.2833 24.3076 4 0.00401306 165.091 1 temp/skin_11_600_OF.mzML633 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006118423 675 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711392 149263.0 107.936 80.9717 2 0.0136871 169.05 1 temp/skin_02_30_OF.mzML675 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003134570 561 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711384 76184.4 90.2103 24.3076 4 0.00401306 165.091 1 temp/skin_08_90_FH.mzML561 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135932 876 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71137 96566.7 136.99 3.83343 5 0.000701904 183.102 1 temp/skin_08_240_FH.mzML876 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2492 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711357 46757.3 391.269 1.07736 7 0.000305176 283.263 1 temp/skin_01_60_UB.mzML2492 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013651299 1807 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.711357 224656.0 283.1 0.132607 3 6.10352e-05 460.27 1 temp/bld_plt2_trep_09_120_T2.mzML1807 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013647439 1509 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.711352 55518.7 229.787 1.98155 7 0.000549316 277.216 1 temp/skin_03_0_UB.mzML1509 1 CCMSLIB00010133244 112 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711334 402902.0 16.2766 0.454287 6 0.000106812 235.119 1 temp/skin_03_360_FH.mzML112 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00003134570 653 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711334 140931.0 101.65 23.753 4 0.00392151 165.091 1 temp/skin_11_60_FH.mzML653 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00000567955 2535 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711324 25346.2 392.46 1.08508 7 0.000305176 281.247 1 temp/skin_01_240_OF.mzML2535 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 1816 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711321 51048.7 277.064 0.655747 4 0.000183105 279.232 1 temp/skin_11_90_OF.mzML1816 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003136870 2512 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711315 74660.3 392.391 0.538679 8 0.000152588 283.263 1 temp/skin_01_600_UB.mzML2512 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013651676 2333 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7113 23965.7 372.641 1.31093 5 0.000289917 221.154 1 temp/bld_plt2_08_09_1.mzML2333 1 CCMSLIB00005464123 686 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711259 471393.0 104.997 81.5133 5 0.0137787 169.05 1 temp/skin_09_90_OF_20200811221253.mzML686 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010132843 1667 ccms_peak/raw_data/derm_000092418.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711253 332640.0 257.084 0.147321 10 6.10352e-05 414.3 1 temp/derm_000092418.mzML1667 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00013643520 1308 ccms_peak/raw_data/skin_03_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.711243 201615.0 199.842 11.8329 3 0.00354004 299.164 1 temp/skin_03_480_UB.mzML1308 1 CCMSLIB00005464123 615 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711241 236520.0 98.0032 80.7912 4 0.0136566 169.05 1 temp/skin_01_1440_UB.mzML615 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005884957 1679 ccms_peak/raw_data/bld_plt2_04_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711204 57019.5 261.556 85.6758 5 0.015686 183.102 1 temp/bld_plt2_04_90_1.mzML1679 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003134570 585 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711196 114735.0 93.2579 23.5682 4 0.00389099 165.091 1 temp/skin_10_0_FH.mzML585 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006367396 514 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71119 26018.6 80.7584 11.8468 3 0.00344849 291.087 1 temp/skin_07_240_FH.mzML514 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00005884957 355 ccms_peak/raw_data/skin_04_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711178 109692.0 54.0144 72.9244 5 0.0133514 183.099 1 temp/skin_04_0_FH.mzML355 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003136765 2214 ccms_peak/raw_data/skin_10_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711177 106056.0 342.797 0.323208 9 9.15527e-05 283.263 1 temp/skin_10_600_OF.mzML2214 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00010128712 209 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711171 87484.0 31.2669 1.61253 5 0.000366211 227.103 1 temp/skin_03_30_UB.mzML209 1 Carbidopa LC-ESI Orbitrap Crude Pieter C. Dorrestein Nina Zhao M+H 227.103 226.095 1.0 28860-95-9 34359 O=C(O)[C@@](NN)(Cc1cc(O)c(O)cc1)C InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1 3.0 Positive GNPS-LIBRARY 227.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N2O4 TZFNLOMSOLWIDK-JTQLQIEISA-N TZFNLOMSOLWIDK Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128712 CCMSLIB00003136870 2462 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711165 46086.3 377.971 1.83151 8 0.000518799 283.264 1 temp/skin_11_120_FH.mzML2462 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013655185 968 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.711164 44293.0 147.401 2.22732 6 0.000610352 274.031 1 temp/bld_plt2_trep_10_120_T3.mzML968 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005738623 2252 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711158 150508.0 343.034 0.327873 6 9.15527e-05 279.232 1 temp/skin_11_30_OF.mzML2252 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651299 1825 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.711157 159844.0 285.077 0.331518 3 0.000152588 460.27 1 temp/bld_plt2_03_1440_1.mzML1825 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003136870 2433 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711146 79196.1 377.558 0.107736 8 3.05176e-05 283.263 1 temp/skin_02_0_FH.mzML2433 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013651150 164 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.711138 87926.0 23.8612 2.19868 3 0.000473022 215.139 1 temp/skin_09_720_OF.mzML164 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006581640 2166 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711122 38162.6 328.95 2.06165 9 0.000579834 281.248 1 temp/skin_11_360_OF.mzML2166 1 linoleic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 281.247 280.24 1.0 CCCCC\C=C/C\C=C/CCCCCCCC(O)=O """InChI=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-""" OYHQOLUKZRVURQ-HZJYTTRNSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 281.247 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006581640 CCMSLIB00003134570 537 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711109 136015.0 81.4167 23.3833 4 0.00386047 165.091 1 temp/skin_11_240_FH.mzML537 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005464123 608 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711107 318369.0 93.9861 80.7912 4 0.0136566 169.05 1 temp/skin_03_360_FH.mzML608 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003138556 2325 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711099 40711.5 362.531 3.15045 2 0.000946045 300.29 1 temp/skin_07_30_FH.mzML2325 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00003136870 2527 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71109 133470.0 390.459 0.323208 8 9.15527e-05 283.263 1 temp/skin_07_240_UB.mzML2527 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1774 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711084 71337.7 270.032 4.41677 6 0.000808716 183.102 1 temp/skin_11_240_UB.mzML1774 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 585 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711079 94146.6 91.588 23.6606 4 0.00390625 165.091 1 temp/skin_05_60_FH.mzML585 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006678835 471 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71107 31321.0 73.2562 1.48796 3 0.000305176 205.097 1 temp/bld_plt1_04_240_1.mzML471 1 TRYPTOPHAN ESI Orbitrap isolated MoNA MoNA:MoNA038497 M+H 205.097 0.0 1.0 C1=CC2=C(C=C1)NC=C2C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00006678835 CCMSLIB00003135932 1647 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711053 57571.2 257.495 3.33341 5 0.000610352 183.102 1 temp/skin_01_240_UB.mzML1647 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003137500 3298 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711045 40674.3 524.482 0.908871 8 0.000335693 369.352 1 temp/bld_plt2_10_720_1.mzML3298 1 Spectral Match to Cholesterol from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.352 386.355 1.0 57885 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 369.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137500 CCMSLIB00005884958 349 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711043 91819.4 53.0798 72.6744 4 0.0133057 183.099 1 temp/skin_10_480_UB.mzML349 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003138447 2009 ccms_peak/raw_data/derm_000092427.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711031 36521.1 312.799 6.61895 2 0.00201416 304.3 1 temp/derm_000092427.mzML2009 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.302 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.302 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138447 CCMSLIB00003136870 2493 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711018 126850.0 391.567 0.754151 8 0.000213623 283.263 1 temp/skin_08_1440_OF.mzML2493 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005774649 2210 ccms_peak/raw_data/skin_03_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711016 64915.3 339.558 0.11171 2 3.05176e-05 273.185 1 temp/skin_03_0_FH.mzML2210 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00005738623 2196 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711008 58723.5 343.296 0.327873 5 9.15527e-05 279.232 1 temp/skin_09_60_UB.mzML2196 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654763 1451 ccms_peak/raw_data/diphen_calcurve_1000ngmL_3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.711008 42902.3 214.263 1.79406 2 0.000488281 272.165 1 temp/diphen_calcurve_1000ngmL_3.mzML1451 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00006521569 257 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.711004 56214.2 39.0514 86.4611 3 0.0156555 181.086 1 temp/skin_05_240_FH.mzML257 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00013645104 1894 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710992 53286.1 293.222 3.92807 7 0.00115967 295.227 1 temp/skin_10_90_FH.mzML1894 1 CCMSLIB00003134570 575 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71097 120568.0 88.5663 24.6773 4 0.0040741 165.091 1 temp/skin_03_30_OF.mzML575 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005884957 1737 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710955 32107.9 270.133 85.5924 4 0.0156708 183.102 1 temp/skin_07_90_OF.mzML1737 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005738623 1853 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710943 68379.2 283.718 0.437164 5 0.00012207 279.232 1 temp/skin_05_480_UB.mzML1853 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1667 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710919 112671.0 253.444 4.2501 5 0.000778198 183.102 1 temp/skin_03_720_OF.mzML1667 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136870 2528 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710896 180455.0 390.115 0.969623 8 0.000274658 283.263 1 temp/skin_05_30_OF.mzML2528 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013651150 154 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710877 90256.9 22.7005 1.9859 3 0.000427246 215.139 1 temp/skin_10_240_FH.mzML154 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003136528 2427 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710877 44509.4 386.677 1.36024 7 0.000366211 269.226 1 temp/bld_plt1_05_240_1.mzML2427 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 1.0 68268 3.0 Positive GNPS-NIST14-MATCHES 269.226 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136528 CCMSLIB00003134570 576 ccms_peak/raw_data/skin_04_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710865 111432.0 88.9614 24.3076 4 0.00401306 165.091 1 temp/skin_04_360_OF.mzML576 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135881 189 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710852 30765.9 28.2095 0.962284 5 0.000198364 206.139 1 temp/skin_09_120_UB.mzML189 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135881 CCMSLIB00005435780 320 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710849 33376.2 49.6296 2.42142 4 0.000762939 315.08 1 temp/bld_plt1_01_600_1.mzML320 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006679626 203 ccms_peak/raw_data/skin_08_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710846 34107.4 30.5283 0.589884 4 0.000106812 181.072 1 temp/skin_08_1440_UB.mzML203 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA037224 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679626 CCMSLIB00006673974 993 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710795 244842.0 151.285 2.6754 6 0.000457764 171.101 1 temp/skin_05_90_UB.mzML993 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00003136870 2547 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710792 125958.0 391.004 0.107736 8 3.05176e-05 283.263 1 temp/skin_11_0_UB.mzML2547 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1716 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710768 114608.0 259.09 4.2501 5 0.000778198 183.102 1 temp/skin_11_240_FH.mzML1716 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 590 ccms_peak/raw_data/skin_02_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710766 169548.0 91.2506 80.2496 5 0.0135651 169.05 1 temp/skin_02_720_FH.mzML590 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003134570 581 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710765 113931.0 90.8782 23.9379 4 0.00395203 165.091 1 temp/skin_05_60_OF.mzML581 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010145118 94 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710762 71671.9 13.9149 1.14533 3 0.000335693 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML94 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1671 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710749 78402.1 260.148 3.08341 5 0.000564575 183.102 1 temp/skin_02_60_OF.mzML1671 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651150 162 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710737 239700.0 23.6279 1.34758 3 0.000289917 215.139 1 temp/skin_05_0_FH.mzML162 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003136870 2508 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710727 185248.0 390.809 0.861887 8 0.000244141 283.263 1 temp/skin_10_120_UB.mzML2508 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003134570 637 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710719 79917.9 98.3295 24.7697 4 0.00408936 165.091 1 temp/skin_11_360_FH.mzML637 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005884958 341 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710716 60066.8 53.475 73.9245 4 0.0135345 183.1 1 temp/skin_04_1440_OF.mzML341 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003138556 2357 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710706 31489.6 365.743 2.43906 3 0.000732422 300.29 1 temp/skin_05_60_OF.mzML2357 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00013645104 1840 ccms_peak/raw_data/skin_04_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710695 69573.3 282.446 3.20448 7 0.000946045 295.227 1 temp/skin_04_60_FH.mzML1840 1 CCMSLIB00006113518 1575 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710693 24908.5 244.104 81.8161 5 0.0154724 189.127 1 temp/skin_08_1440_FH.mzML1575 1 Azelaic acid - 40.0 eV ESI Orbitrap Isolated PI Data Collector M+H 189.112 0.0 1.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 189.112 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006113518 CCMSLIB00013646089 1824 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710691 58632.8 281.49 0.41348 7 0.00012207 295.227 1 temp/skin_10_360_OF.mzML1824 1 CCMSLIB00006367396 507 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71069 36901.5 77.7601 12.2662 3 0.00357056 291.086 1 temp/skin_03_360_UB.mzML507 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00003135259 2871 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710688 29925.6 449.003 5.5926 2 0.00117493 210.087 1 temp/skin_08_120_UB.mzML2871 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00010102901 105 ccms_peak/raw_data/derm_000092442.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710688 53100.7 15.4517 0.847347 4 0.000167847 198.085 1 temp/derm_000092442.mzML105 1 L-citrulline CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 198.085 0.0 1.0 N=C(O)NCCC[C@H](N)C(=O)O """InChI=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)/t4-/m0/s1""" 3.0 Positive BERKELEY-LAB 198.085 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00010102901 CCMSLIB00003135932 898 ccms_peak/raw_data/skin_08_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71066 142507.0 140.24 3.50009 5 0.000640869 183.102 1 temp/skin_08_480_FH.mzML898 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 1901 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710632 30956.2 292.823 2.49569 6 0.000701904 281.248 1 temp/skin_04_720_UB.mzML1901 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005738623 2034 ccms_peak/raw_data/bld_plt2_08_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710627 21792.5 319.725 0.765038 3 0.000213623 279.232 1 temp/bld_plt2_08_60_1.mzML2034 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006521569 252 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710616 35889.1 38.9427 86.3769 3 0.0156403 181.086 1 temp/skin_02_1440_FH.mzML252 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00000205903 171 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710611 20438.5 25.1345 2.34233 4 0.000564575 241.032 1 temp/bld_plt1_11_120_1.mzML171 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00005738623 2234 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7106 156011.0 343.329 0.546456 7 0.000152588 279.232 1 temp/skin_04_480_UB.mzML2234 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738688 2492 ccms_peak/raw_data/bld_plt2_07_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710599 26388.9 395.297 1.42078 4 0.000396729 279.232 1 temp/bld_plt2_07_0_1.mzML2492 1 Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1.0 463-40-1 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- 3.0 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:CCMSLIB00005738688 CCMSLIB00006367396 488 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710598 28841.7 77.5015 12.1613 3 0.00354004 291.086 1 temp/skin_01_360_UB.mzML488 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013643520 1289 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710577 122654.0 200.015 11.935 3 0.00357056 299.164 1 temp/skin_10_720_OF.mzML1289 1 CCMSLIB00003134570 576 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710577 53664.3 91.3709 24.2152 4 0.0039978 165.091 1 temp/skin_01_720_FH.mzML576 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005738623 2198 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710574 116479.0 344.047 0.0 6 0.0 279.232 1 temp/skin_01_600_FH.mzML2198 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010138330 1624 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710574 26553.7 254.946 0.143167 2 6.10352e-05 426.321 1 temp/bld_plt1_04_60_1.mzML1624 1 cholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 426.321 408.288 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010138330 CCMSLIB00005738623 2709 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710571 38113.7 433.572 0.327873 4 9.15527e-05 279.232 1 temp/bld_plt2_05_120_1.mzML2709 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013645927 1804 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.71057 38187.9 279.746 0.31011 6 9.15527e-05 295.227 1 temp/skin_02_600_FH.mzML1804 1 CCMSLIB00003134570 578 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71056 53161.1 91.1955 24.5849 4 0.00405884 165.091 1 temp/skin_02_60_OF.mzML578 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003134570 602 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710517 101250.0 92.929 23.2909 4 0.00384521 165.091 1 temp/skin_10_360_FH.mzML602 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003136870 2501 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710513 80599.2 384.41 0.861887 8 0.000244141 283.263 1 temp/skin_11_600_UB.mzML2501 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003137276 151 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710512 48007.4 22.0851 18.4646 5 0.00280762 152.057 1 temp/skin_10_600_FH.mzML151 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 152.054 0.0 1.0 73405 3.0 Positive GNPS-NIST14-MATCHES 152.054 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137276 CCMSLIB00003134570 590 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710501 71821.9 90.7404 23.4758 4 0.00387573 165.091 1 temp/skin_08_360_FH.mzML590 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010132844 1644 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710496 698972.0 257.934 0.736605 9 0.000305176 414.301 1 temp/bld_plt1_05_600_1.mzML1644 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00013655185 945 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710493 37036.1 146.633 2.89551 5 0.000793457 274.031 1 temp/bld_plt1_01_60_1.mzML945 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013654763 1377 ccms_peak/raw_data/bld_plt1_11_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710473 26575.0 214.013 0.672774 2 0.000183105 272.165 1 temp/bld_plt1_11_480_1.mzML1377 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003135932 976 ccms_peak/raw_data/skin_09_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710454 75783.3 149.446 2.16672 4 0.000396729 183.101 1 temp/skin_09_90_FH.mzML976 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1745 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710436 50004.2 268.298 4.50011 5 0.000823975 183.102 1 temp/skin_05_720_UB.mzML1745 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679126 1185 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710434 120121.0 183.728 0.0 3 0.0 165.091 1 temp/skin_07_240_OF.mzML1185 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00005738623 2229 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710432 163926.0 342.668 0.327873 6 9.15527e-05 279.232 1 temp/skin_11_60_FH.mzML2229 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010128712 210 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71042 142196.0 31.1276 2.28442 5 0.000518799 227.102 1 temp/skin_03_600_UB.mzML210 1 Carbidopa LC-ESI Orbitrap Crude Pieter C. Dorrestein Nina Zhao M+H 227.103 226.095 1.0 28860-95-9 34359 O=C(O)[C@@](NN)(Cc1cc(O)c(O)cc1)C InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1 3.0 Positive GNPS-LIBRARY 227.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N2O4 TZFNLOMSOLWIDK-JTQLQIEISA-N TZFNLOMSOLWIDK Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128712 CCMSLIB00005464123 697 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710419 333330.0 108.56 80.6106 4 0.0136261 169.05 1 temp/skin_10_120_FH.mzML697 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006116799 202 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710418 22706.6 30.7502 0.505615 3 9.15527e-05 181.072 1 temp/bld_plt1_07_600_1.mzML202 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116799 CCMSLIB00003142438 308 ccms_peak/raw_data/bld_plt1_04_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710399 31143.3 47.6927 0.421346 3 7.62939e-05 181.072 1 temp/bld_plt1_04_60_1.mzML308 1 Theophylline LC-ESI Orbitrap Commercial Rafael Garrett Najla Moufarreg M+H 181.072 180.065 1.0 58-55-9 Cn1c2c(c(=O)n(c1=O)C)[nH]cn2 InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003142438 CCMSLIB00013643816 1672 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710354 52748.0 254.74 2.71361 6 0.000762939 281.154 1 temp/skin_11_120_OF.mzML1672 1 CCMSLIB00005731255 1876 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710329 34598.7 291.893 2.27867 6 0.000640869 281.248 1 temp/skin_02_360_OF.mzML1876 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135932 1331 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710326 93225.9 208.024 4.2501 6 0.000778198 183.102 1 temp/skin_08_120_UB.mzML1331 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642506 1180 ccms_peak/raw_data/skin_04_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710325 131508.0 185.116 2.92553 7 0.000717163 245.139 1 temp/skin_04_1440_OF.mzML1180 1 CCMSLIB00006118423 686 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710321 211342.0 107.909 80.8814 2 0.0136719 169.05 1 temp/skin_02_90_OF.mzML686 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005774649 2156 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710314 67536.6 339.286 0.670262 3 0.000183105 273.185 1 temp/skin_07_60_FH.mzML2156 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00013655185 970 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710304 33252.2 147.284 1.67049 5 0.000457764 274.03 1 temp/bld_plt2_trep_10_120_T2.mzML970 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013651150 165 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710299 107030.0 24.4696 2.69515 3 0.000579834 215.139 1 temp/skin_05_60_UB.mzML165 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00000424785 302 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710285 27112.3 46.5288 5.81461 3 0.00105286 181.072 1 temp/bld_plt2_02_120_1.mzML302 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00005464123 678 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710271 278815.0 104.458 80.5204 4 0.0136108 169.05 1 temp/skin_02_1440_UB.mzML678 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135932 1864 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710264 58668.4 285.103 3.25008 5 0.000595093 183.102 1 temp/skin_05_1440_FH.mzML1864 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654623 1025 ccms_peak/raw_data/bld_plt1_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710262 27535.7 159.265 3.46992 4 0.0010376 299.027 1 temp/bld_plt1_trep_10_120_T1.mzML1025 1 CCMSLIB00006675448 378 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710258 52035.6 57.9414 0.447486 3 0.000183105 409.187 1 temp/bld_plt1_02_60_1.mzML378 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00013654623 1035 ccms_peak/raw_data/bld_plt1_03_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710247 28996.4 160.126 2.75553 4 0.000823975 299.027 1 temp/bld_plt1_03_360_1.mzML1035 1 CCMSLIB00013643520 1168 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710244 157718.0 181.384 12.649 3 0.00378418 299.164 1 temp/skin_07_480_OF.mzML1168 1 CCMSLIB00010138330 1643 ccms_peak/raw_data/bld_plt2_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710244 35513.5 254.467 0.0715835 2 3.05176e-05 426.321 1 temp/bld_plt2_trep_10_120_T3.mzML1643 1 cholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 426.321 408.288 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010138330 CCMSLIB00003134570 578 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710238 50782.5 91.4548 23.6606 4 0.00390625 165.091 1 temp/skin_01_720_OF.mzML578 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003138966 1556 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710238 122627.0 243.076 2.40785 5 0.000411987 171.102 1 temp/skin_01_600_UB.mzML1556 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006366743 337 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710211 24513.4 51.8007 11.8468 2 0.00344849 291.087 1 temp/skin_01_480_UB.mzML337 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00010149160 2137 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710211 46058.3 327.12 0.813168 4 0.000488281 600.469 1 temp/skin_09_30_FH.mzML2137 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013642900 1610 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710203 216309.0 248.998 4.82699 2 0.00143433 297.149 1 temp/skin_04_120_FH.mzML1610 1 CCMSLIB00006118671 1561 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710184 77256.4 238.069 0.254145 2 6.10352e-05 240.159 1 temp/skin_11_0_UB.mzML1561 1 Salbutamol - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 240.159 0.0 1.0 CC(C)(C)NCC(c1ccc(c(c1)CO)O)O InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 240.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H21NO3 NDAUXUAQIAJITI-UHFFFAOYSA-N NDAUXUAQIAJITI Benzenoids Benzene and substituted derivatives Benzyl alcohols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118671 CCMSLIB00003134570 586 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710179 80871.6 93.2174 24.1227 4 0.00398254 165.091 1 temp/skin_07_1440_UB.mzML586 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013653020 1460 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710138 105120.0 228.699 0.0 9 0.0 295.227 1 temp/skin_01_90_UB.mzML1460 1 CCMSLIB00003136870 2508 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710122 99430.2 392.359 0.430943 8 0.00012207 283.263 1 temp/skin_04_60_OF.mzML2508 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005464123 689 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71012 258376.0 108.724 80.9717 4 0.0136871 169.05 1 temp/skin_08_240_FH.mzML689 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010145118 104 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710113 118570.0 15.6751 1.45769 2 0.000427246 293.098 1 temp/bld_plt1_07_240_1.mzML104 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00010149160 2137 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710095 69373.7 330.997 0.203292 5 0.00012207 600.468 1 temp/skin_05_60_OF.mzML2137 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00005762905 215 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710085 27361.8 33.2299 0.554568 4 0.00012207 220.118 1 temp/bld_plt1_09_360_1.mzML215 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1.0 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 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)/t7-/m0/s1 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00006679780 203 ccms_peak/raw_data/bld_plt1_02_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710082 22291.2 30.8286 0.168538 3 3.05176e-05 181.072 1 temp/bld_plt1_02_90_1.mzML203 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA038605 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679780 CCMSLIB00013645927 1802 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710077 43252.1 280.142 0.620219 7 0.000183105 295.227 1 temp/skin_02_90_UB.mzML1802 1 CCMSLIB00005738623 2539 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710069 39092.4 389.889 0.437164 4 0.00012207 279.232 1 temp/skin_03_120_UB.mzML2539 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1988 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710034 33173.2 306.498 3.91676 6 0.000717163 183.102 1 temp/skin_09_480_FH.mzML1988 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 665 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710025 234680.0 107.26 79.7982 4 0.0134888 169.049 1 temp/skin_08_0_OF.mzML665 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013651150 169 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.710024 59939.5 25.0643 1.84405 3 0.000396729 215.139 1 temp/skin_08_480_OF.mzML169 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00003134570 540 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.71002 72613.4 84.8785 24.0303 4 0.00396729 165.091 1 temp/skin_02_60_UB.mzML540 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00000221217 345 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710017 31194.7 54.0664 2.30648 3 0.000671387 291.086 1 temp/skin_10_360_UB.mzML345 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003136870 2238 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710016 48199.9 347.254 0.0 7 0.0 283.263 1 temp/skin_02_0_FH.mzML2238 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006366412 600 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.710006 30672.2 92.2411 12.4758 3 0.00363159 291.086 1 temp/skin_03_600_UB.mzML600 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005464123 630 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709988 226943.0 98.886 81.1522 4 0.0137177 169.05 1 temp/skin_07_240_FH.mzML630 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013654436 2229 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709985 56813.5 348.943 42.7022 3 0.0141907 332.331 1 temp/skin_01_600_FH.mzML2229 1 CCMSLIB00010145118 1574 ccms_peak/raw_data/bld_plt1_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709977 36206.3 238.42 0.312362 2 9.15527e-05 293.098 1 temp/bld_plt1_blk_05.mzML1574 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00006366743 490 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709976 23041.2 76.1538 12.7904 2 0.00372314 291.086 1 temp/skin_09_480_UB.mzML490 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013651150 160 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709956 148990.0 23.4627 1.20573 3 0.000259399 215.139 1 temp/skin_05_720_UB.mzML160 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006675448 374 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709954 56543.6 58.0759 0.820391 3 0.000335693 409.187 1 temp/bld_plt1_02_600_1.mzML374 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00003135932 1969 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709912 32016.5 305.952 4.08343 5 0.000747681 183.102 1 temp/skin_05_480_OF.mzML1969 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006367396 502 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709911 31932.8 77.176 11.9516 3 0.003479 291.087 1 temp/skin_08_720_UB.mzML502 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013643520 1280 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709895 124733.0 199.658 11.4249 2 0.00341797 299.165 1 temp/skin_08_60_FH.mzML1280 1 CCMSLIB00006118423 708 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709887 511035.0 106.735 80.4301 2 0.0135956 169.05 1 temp/skin_11_240_FH.mzML708 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005884958 355 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709873 93516.8 54.6072 73.1744 4 0.0133972 183.099 1 temp/skin_03_1440_OF.mzML355 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00010118560 1582 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709856 26233.0 243.491 82.0582 4 0.0155182 189.128 1 temp/skin_07_720_UB.mzML1582 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 189.112 0.0 1.0 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)""" 3.0 Positive BERKELEY-LAB 189.112 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:CCMSLIB00010118560 CCMSLIB00005464123 693 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709839 187189.0 110.644 80.6106 4 0.0136261 169.05 1 temp/skin_09_60_UB.mzML693 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00000221217 468 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709836 30617.9 73.607 3.98392 3 0.00115967 291.086 1 temp/skin_10_720_FH.mzML468 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003138966 1569 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709802 113584.0 243.561 3.12128 5 0.000534058 171.101 1 temp/skin_03_0_OF.mzML1569 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003140041 135 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709796 36718.2 19.882 2.44057 5 0.000793457 325.113 1 temp/skin_10_60_FH.mzML135 1 Spectral Match to Lactulose from NIST14 ESI Q-TOF Isolated Data from Julia Gauglitz Data deposited by fevargas M+H-H2O 325.112 0.0 1.0 4618182 3.0 Positive GNPS-NIST14-MATCHES 325.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003140041 CCMSLIB00013647183 1500 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709782 30712.8 234.221 0.196115 7 6.10352e-05 311.221 1 temp/skin_09_30_UB.mzML1500 1 CCMSLIB00013645927 1955 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709766 54529.3 299.515 0.31011 7 9.15527e-05 295.227 1 temp/skin_11_90_UB.mzML1955 1 CCMSLIB00003138424 2047 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709752 39241.8 314.129 29.4855 3 0.00897217 304.3 1 temp/skin_05_30_OF.mzML2047 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00010133244 116 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709745 380350.0 17.1874 1.29796 6 0.000305176 235.119 1 temp/skin_08_720_UB.mzML116 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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 CCMSLIB00013651234 1974 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709731 40287.2 303.925 2.25532 7 0.000701904 311.222 1 temp/skin_04_720_UB.mzML1974 1 CCMSLIB00010129865 2075 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709725 25129.5 316.552 3.33064 2 0.00137329 412.322 1 temp/skin_11_720_FH.mzML2075 1 benzethonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 412.321 412.321 1.0 CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1 """InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1""" SIYLLGKDQZGJHK-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 412.321 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze SIYLLGKDQZGJHK-UHFFFAOYSA-N SIYLLGKDQZGJHK Benzenoids Benzene and substituted derivatives Phenylpropanes mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010129865 CCMSLIB00000424785 370 ccms_peak/raw_data/skin_09_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70972 49483.2 56.1157 5.39326 2 0.000976562 181.072 1 temp/skin_09_120_UB.mzML370 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00003135932 904 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709686 96588.5 143.033 3.41675 5 0.00062561 183.102 1 temp/skin_01_600_FH.mzML904 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654623 1080 ccms_peak/raw_data/derm_condition1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709679 35844.1 158.14 2.85758 5 0.000854492 299.027 1 temp/derm_condition1.mzML1080 1 CCMSLIB00003135932 1838 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709678 36926.8 286.662 3.00007 5 0.000549316 183.102 1 temp/skin_07_30_UB.mzML1838 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010111615 177 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709677 49466.5 26.8135 0.962284 5 0.000198364 206.139 1 temp/skin_04_720_OF.mzML177 1 Dexpanthenol CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010111615 CCMSLIB00005738623 2648 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709671 30292.0 422.523 0.874329 4 0.000244141 279.232 1 temp/bld_plt1_05_600_1.mzML2648 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 693 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709632 230093.0 108.781 79.9787 4 0.0135193 169.05 1 temp/skin_08_720_FH.mzML693 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010122949 172 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709631 70563.3 26.0781 1.62848 5 0.000335693 206.139 1 temp/skin_07_0_UB.mzML172 1 Dexpanthenol CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 206.139 0.0 1.0 CC(C)(CO)C(O)C(O)=NCCCO """InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1""" 3.0 Positive BERKELEY-LAB 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-UHFFFAOYSA-N SNPLKNRPJHDVJA Lipids and lipid-like molecules Fatty Acyls Fatty amides Fatty acyls Fatty alcohols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010122949 CCMSLIB00003134570 617 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709625 90158.1 96.1997 24.3076 4 0.00401306 165.091 1 temp/skin_09_600_OF.mzML617 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013643520 1321 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709622 154694.0 199.812 10.8129 3 0.00323486 299.165 1 temp/skin_09_360_FH.mzML1321 1 CCMSLIB00013645994 1478 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709601 56046.8 228.924 0.0 6 0.0 277.216 1 temp/skin_02_480_UB.mzML1478 1 CCMSLIB00005750103 944 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70953 18707.9 146.022 1.72645 3 0.000366211 212.118 1 temp/bld_plt1_08_30_1.mzML944 1 Massbank:KW100703 1,3-diphenylguanidine ESI Hybrid FT Isolated Massbank Massbank M+H 212.118 0.0 1.0 102-06-7 N=C(Nc1ccccc1)Nc2ccccc2 1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) 3.0 Positive MASSBANK 212.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H13N3 OWRCNXZUPFZXOS-UHFFFAOYSA-N OWRCNXZUPFZXOS Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005750103 CCMSLIB00003135932 1676 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709518 64606.8 257.052 3.83343 5 0.000701904 183.102 1 temp/skin_05_720_OF.mzML1676 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006366743 468 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709485 30788.9 72.6374 12.2662 2 0.00357056 291.086 1 temp/skin_05_600_FH.mzML468 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00010132843 1560 ccms_peak/raw_data/derm_000092425.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709455 96928.0 236.686 1.10491 10 0.000457764 414.301 1 temp/derm_000092425.mzML1560 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00000221217 525 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709451 29108.0 82.2047 2.72584 3 0.000793457 291.086 1 temp/skin_08_90_OF.mzML525 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00006673974 978 ccms_peak/raw_data/skin_04_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709449 325578.0 151.292 3.03212 6 0.000518799 171.102 1 temp/skin_04_90_FH.mzML978 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00013649139 1811 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709414 46020.3 276.399 1.03847 6 0.000335693 323.258 1 temp/skin_11_0_UB.mzML1811 1 CCMSLIB00006581638 2415 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709412 26461.9 373.106 0.765038 6 0.000213623 279.232 1 temp/skin_04_30_FH.mzML2415 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00013643343 1476 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709411 30012.8 228.984 1.98154 5 0.000549316 277.216 1 temp/skin_10_60_OF.mzML1476 1 CCMSLIB00005731255 2109 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70941 41480.5 327.043 2.38718 8 0.000671387 281.248 1 temp/skin_08_60_OF.mzML2109 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135932 1339 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709402 71920.5 208.543 3.16674 5 0.000579834 183.102 1 temp/skin_02_1440_FH.mzML1339 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 561 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709394 89162.2 89.5019 23.9379 4 0.00395203 165.091 1 temp/skin_07_1440_FH.mzML561 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006521569 213 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709391 30889.7 31.8939 12.3034 3 0.00222778 181.072 1 temp/skin_05_480_OF.mzML213 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00006366743 338 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709374 27396.1 52.1918 13.3146 2 0.00387573 291.086 1 temp/skin_02_720_OF.mzML338 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00000578056 1086 ccms_peak/raw_data/diphen_calcurve_1000ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709322 27220.5 159.736 79.3248 4 0.0129395 163.133 1 temp/diphen_calcurve_1000ngmL_3.mzML1086 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00013647180 1856 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709319 56314.4 280.853 0.0 6 0.0 293.211 1 temp/skin_03_1440_UB.mzML1856 1 CCMSLIB00000221217 471 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709311 28114.1 75.1156 1.67744 3 0.000488281 291.087 1 temp/skin_09_60_UB.mzML471 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00003134570 601 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709297 89540.3 92.1567 23.4758 4 0.00387573 165.091 1 temp/skin_11_120_FH.mzML601 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006681219 206 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709297 197706.0 30.3689 0.261401 4 4.57764e-05 175.119 1 temp/skin_04_60_UB.mzML206 1 ARGININE ESI qTof isolated MoNA MoNA:MoNA032009 M+H 175.119 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=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""" 3.0 positive MONA 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:CCMSLIB00006681219 CCMSLIB00005464123 709 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709291 291337.0 112.032 79.6177 4 0.0134583 169.049 1 temp/skin_05_60_UB.mzML709 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003134570 577 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709267 43313.9 91.7375 24.7697 4 0.00408936 165.091 1 temp/skin_02_120_UB.mzML577 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003136870 2512 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709261 106979.0 391.985 0.323208 8 9.15527e-05 283.263 1 temp/skin_02_90_UB.mzML2512 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000221217 506 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709217 32993.1 78.4832 1.15324 3 0.000335693 291.087 1 temp/skin_09_720_UB.mzML506 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010114338 2214 ccms_peak/raw_data/skin_10_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709213 26996.3 345.171 0.575254 6 0.000152588 265.253 1 temp/skin_10_90_UB.mzML2214 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135932 702 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7092 243381.0 109.957 3.50009 5 0.000640869 183.102 1 temp/skin_07_480_OF.mzML702 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135294 1585 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709189 138754.0 243.805 3.21048 5 0.000549316 171.102 1 temp/skin_04_240_UB.mzML1585 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00013654763 1376 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709188 48981.3 214.036 1.00916 2 0.000274658 272.165 1 temp/bld_plt2_01_480_1.mzML1376 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003136870 2507 ccms_peak/raw_data/skin_08_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709187 190238.0 390.26 1.29283 8 0.000366211 283.263 1 temp/skin_08_30_OF.mzML2507 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005883946 431 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709179 22156.5 67.5885 64.0566 3 0.0131378 205.084 1 temp/skin_10_1440_FH.mzML431 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013651150 172 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709174 83273.4 25.4824 3.19163 3 0.000686646 215.139 1 temp/skin_11_600_OF.mzML172 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013643520 1283 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709171 148359.0 200.056 11.1189 3 0.00332642 299.165 1 temp/skin_08_120_OF.mzML1283 1 CCMSLIB00003135932 1781 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709154 37242.1 276.943 4.33344 5 0.000793457 183.102 1 temp/skin_02_360_OF.mzML1781 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010150329 2391 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709151 39426.1 373.244 0.374098 2 0.00012207 326.305 1 temp/skin_09_60_OF.mzML2391 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150329 CCMSLIB00006366743 450 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709146 25238.5 69.8652 12.7904 2 0.00372314 291.086 1 temp/skin_02_480_OF.mzML450 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013654763 1372 ccms_peak/raw_data/bld_plt2_07_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709144 27180.3 213.957 1.45768 2 0.000396729 272.165 1 temp/bld_plt2_07_480_1.mzML1372 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00013647776 1862 ccms_peak/raw_data/bld_plt2_04_720_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709128 68679.0 295.843 3.20331 7 0.000823975 257.227 1 temp/bld_plt2_04_720_1.mzML1862 1 CCMSLIB00003134570 587 ccms_peak/raw_data/skin_09_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709125 95557.5 93.2427 23.5682 4 0.00389099 165.091 1 temp/skin_09_1440_UB.mzML587 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013642323 1969 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709122 32771.8 303.217 33.6851 5 0.00933838 277.216 1 temp/skin_05_600_FH.mzML1969 1 CCMSLIB00013655151 414 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709114 31441.3 63.5197 2.85585 4 0.000671387 235.093 1 temp/bld_plt1_trep_07_120_T2.mzML414 1 CCMSLIB00013651150 155 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.709082 166703.0 22.4321 2.2696 3 0.000488281 215.139 1 temp/skin_10_30_FH.mzML155 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006675174 2446 ccms_peak/raw_data/bld_plt2_03_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709068 55797.9 391.889 5.10103 8 0.00134277 263.237 1 temp/bld_plt2_03_30_1.mzML2446 1 OctadecadienoicAcid_Linoleic ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 263.236 280.24 1.0 60-33-3 5280450.0 CCCCCC=CCC=CCCCCCCCC(=O)O InChI=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- 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 263.236 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-UHFFFAOYSA-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:CCMSLIB00006675174 CCMSLIB00006679126 842 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709067 81125.7 132.858 0.27728 3 4.57764e-05 165.091 1 temp/skin_01_30_UB.mzML842 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00003134570 582 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709066 81149.8 91.1548 24.2152 4 0.0039978 165.091 1 temp/skin_03_0_OF.mzML582 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005464123 710 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709065 557398.0 107.264 79.7079 4 0.0134735 169.049 1 temp/skin_11_1440_UB.mzML710 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005883946 442 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709024 18894.4 69.0398 64.503 3 0.0132294 205.084 1 temp/skin_01_480_FH.mzML442 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003135932 1649 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709011 60393.0 256.916 3.33341 5 0.000610352 183.102 1 temp/skin_02_360_UB.mzML1649 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 698 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.709006 410559.0 106.899 79.3469 2 0.0134125 169.049 1 temp/skin_11_0_UB.mzML698 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00013643520 1160 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.708995 221535.0 181.63 11.8329 3 0.00354004 299.164 1 temp/skin_02_0_FH.mzML1160 1 CCMSLIB00003135259 2746 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708963 30867.9 428.714 6.10102 2 0.00128174 210.087 1 temp/skin_02_480_OF.mzML2746 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005774649 2212 ccms_peak/raw_data/skin_03_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708954 66735.5 339.923 1.45223 3 0.000396729 273.185 1 temp/skin_03_30_OF.mzML2212 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00005464123 693 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708945 294255.0 108.247 80.9717 4 0.0136871 169.05 1 temp/skin_10_240_UB.mzML693 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005765733 961 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708941 22363.4 145.643 1.2229 3 0.000259399 212.118 1 temp/derm_000092414.mzML961 1 Massbank:LU084502 1,3-Diphenylguanidine|1,2-diphenylguanidine ESI Hybrid FT Isolated Massbank Massbank M+H 212.118 0.0 1.0 102-06-7 N=C(NC1=CC=CC=C1)NC1=CC=CC=C1 1S/C13H13N3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H3,14,15,16) 3.0 Positive MASSBANK 212.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C13H13N3 OWRCNXZUPFZXOS-UHFFFAOYSA-N OWRCNXZUPFZXOS Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005765733 CCMSLIB00010114338 2615 ccms_peak/raw_data/bld_plt1_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708938 24961.8 414.286 0.345152 7 9.15527e-05 265.253 1 temp/bld_plt1_trep_07_120_T2.mzML2615 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013651150 158 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.708923 110916.0 23.2104 1.84405 3 0.000396729 215.139 1 temp/skin_10_90_FH.mzML158 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006681690 229 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708921 80082.8 34.0415 86.4737 4 0.0152283 176.118 1 temp/skin_11_720_UB.mzML229 1 CITRULLINE ESI qTof isolated MoNA MoNA:MoNA036491 M+H 176.103 0.0 1.0 C(C[C@@H](C(=O)O)N)CNC(=N)O """InChI=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)/t4-/m0/s1""" 3.0 positive MONA 176.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H13N3O3 RHGKLRLOHDJJDR-BYPYZUCNSA-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:CCMSLIB00006681690 CCMSLIB00003138966 1578 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708896 125105.0 243.404 2.76456 5 0.000473022 171.102 1 temp/skin_05_30_FH.mzML1578 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006675448 394 ccms_peak/raw_data/bld_plt1_01_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708891 50195.5 61.1689 0.74581 4 0.000305176 409.187 1 temp/bld_plt1_01_600_1.mzML394 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00013647445 1850 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.708882 29755.9 286.492 1.32103 6 0.000366211 277.216 1 temp/skin_10_0_OF.mzML1850 1 CCMSLIB00006679126 1169 ccms_peak/raw_data/skin_09_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70888 122887.0 182.849 0.0 3 0.0 165.091 1 temp/skin_09_90_UB.mzML1169 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00003134570 585 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708869 111355.0 90.0356 23.9379 4 0.00395203 165.091 1 temp/skin_05_120_OF.mzML585 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005733471 2360 ccms_peak/raw_data/skin_03_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708862 55660.7 363.367 1.73613 5 0.000488281 281.247 1 temp/skin_03_720_FH.mzML2360 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00003135932 1871 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708832 36801.4 288.812 4.08343 5 0.000747681 183.102 1 temp/skin_09_120_FH.mzML1871 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2781 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708828 33248.5 421.718 8.06206 2 0.00169373 210.088 1 temp/bld_plt2_trep_07_120_T1.mzML2781 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00006118423 668 ccms_peak/raw_data/skin_02_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708801 259584.0 106.904 79.4371 2 0.0134277 169.049 1 temp/skin_02_120_UB.mzML668 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003134570 577 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708795 92433.9 90.6563 23.4758 4 0.00387573 165.091 1 temp/skin_04_720_OF.mzML577 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005435515 1489 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70878 53092.8 233.066 0.141845 8 6.10352e-05 430.295 1 temp/bld_plt1_03_480_1.mzML1489 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00013651122 1983 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.708772 49320.6 303.291 0.882517 7 0.000274658 311.222 1 temp/skin_03_240_UB.mzML1983 1 CCMSLIB00000567923 2596 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708768 94570.7 411.746 2.60419 9 0.000732422 281.248 1 temp/bld_plt2_01_480_1.mzML2596 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00003135932 877 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708757 102510.0 136.545 3.25008 5 0.000595093 183.102 1 temp/skin_04_120_FH.mzML877 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679960 2516 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708738 225224.0 390.656 0.323208 9 9.15527e-05 283.263 1 temp/skin_04_240_OF.mzML2516 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010151338 2414 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70873 60372.7 381.522 0.996223 3 0.000396729 398.233 1 temp/skin_07_60_FH.mzML2414 1 302776-68-7 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 398.233 397.225 1.0 CCCCCCOC(=O)c1ccccc1C(=O)c1c(O)cc(N(CC)CC)cc1 """InChI=1S/C24H31NO4/c1-4-7-8-11-16-29-24(28)20-13-10-9-12-19(20)23(27)21-15-14-18(17-22(21)26)25(5-2)6-3/h9-10,12-15,17,26H,4-8,11,16H2,1-3H3""" FDATWRLUYRHCJE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 398.233 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H31NO4 FDATWRLUYRHCJE-UHFFFAOYSA-N FDATWRLUYRHCJE Benzenoids Benzene and substituted derivatives Benzophenones Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151338 CCMSLIB00006673974 975 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708712 210479.0 151.674 2.58622 6 0.000442505 171.101 1 temp/skin_09_30_OF.mzML975 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00006675278 151 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70871 105883.0 22.4542 2.00237 2 0.000518799 259.093 1 temp/skin_02_1440_UB.mzML151 1 PyroglutamicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 259.092 129.043 1.0 98-79-3 7405.0 C1CC(=O)NC1C(=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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 259.092 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:CCMSLIB00006675278 CCMSLIB00003135932 1662 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708705 67385.5 256.329 3.66676 5 0.000671387 183.102 1 temp/skin_04_480_OF.mzML1662 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642738 2238 ccms_peak/raw_data/skin_10_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.708699 89481.0 348.329 2.93853 4 0.000976562 332.331 1 temp/skin_10_720_FH.mzML2238 1 CCMSLIB00003135932 1629 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708691 128632.0 253.585 3.58342 5 0.000656128 183.102 1 temp/skin_10_60_UB.mzML1629 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010140010 1426 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70868 31061.2 221.146 1.00207 4 0.000274658 274.092 1 temp/bld_plt2_05_0_1.mzML1426 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00005738623 2529 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708653 40357.1 404.225 0.0 4 0.0 279.232 1 temp/bld_plt1_04_240_1.mzML2529 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010133734 889 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708647 47400.0 133.615 1.27864 3 0.000427246 334.139 1 temp/skin_11_30_FH.mzML889 1 Golotimod ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 334.14 333.132 1.0 N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O """InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1""" CATMPQFFVNKDEY-YPMHNXCESA-N 3.0 Positive MCE-DRUG 334.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 CATMPQFFVNKDEY-YPMHNXCESA-N CATMPQFFVNKDEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133734 CCMSLIB00003137276 155 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708642 36835.0 22.9991 17.8625 6 0.00271606 152.057 1 temp/skin_08_90_FH.mzML155 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 152.054 0.0 1.0 73405 3.0 Positive GNPS-NIST14-MATCHES 152.054 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137276 CCMSLIB00005883946 448 ccms_peak/raw_data/skin_03_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708638 31531.7 68.6074 65.247 3 0.013382 205.084 1 temp/skin_03_600_OF.mzML448 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013651299 1888 ccms_peak/raw_data/bld_plt1_blk_04.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.708635 129617.0 284.716 0.397822 3 0.000183105 460.27 1 temp/bld_plt1_blk_04.mzML1888 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00013654849 2528 ccms_peak/raw_data/skin_05_30_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.708619 30684.8 392.845 4.104 3 0.0015564 379.237 1 temp/skin_05_30_UB.mzML2528 1 CCMSLIB00003135932 1347 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708615 74507.2 208.356 4.0001 5 0.000732422 183.102 1 temp/skin_05_60_FH.mzML1347 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 573 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708607 184702.0 90.0076 23.5682 4 0.00389099 165.091 1 temp/skin_07_120_OF.mzML573 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005435514 1482 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708602 66411.1 232.615 0.408439 8 0.000183105 448.306 1 temp/bld_plt2_08_480_1.mzML1482 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-H2O+H 448.306 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 448.306 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435514 CCMSLIB00003134570 579 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708589 67974.2 91.0345 24.2152 4 0.0039978 165.091 1 temp/skin_04_30_OF.mzML579 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010108593 300 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708588 122462.0 45.9292 2.0212 3 0.000335693 166.086 1 temp/bld_plt1_07_120_1.mzML300 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013643343 1854 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.708583 25236.6 286.539 0.880685 5 0.000244141 277.216 1 temp/skin_10_240_FH.mzML1854 1 CCMSLIB00013655185 970 ccms_peak/raw_data/derm_000092381.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.708572 38232.2 146.021 0.668195 5 0.000183105 274.03 1 temp/derm_000092381.mzML970 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013651299 1793 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.708557 212669.0 285.027 0.0 3 0.0 460.27 1 temp/bld_plt2_08_360_1.mzML1793 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00010114338 2518 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70854 35633.5 389.024 1.61071 6 0.000427246 265.253 1 temp/skin_04_720_UB.mzML2518 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00000567955 2090 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708532 31790.3 328.478 1.3021 8 0.000366211 281.247 1 temp/skin_07_60_FH.mzML2090 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00000567955 2380 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708526 29753.5 366.391 2.17016 5 0.000610352 281.248 1 temp/skin_05_600_OF.mzML2380 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005883946 440 ccms_peak/raw_data/skin_11_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708523 26628.1 66.4249 63.6102 3 0.0130463 205.084 1 temp/skin_11_30_FH.mzML440 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00000578056 1026 ccms_peak/raw_data/bld_plt1_03_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708517 23357.8 159.534 79.7925 4 0.0130157 163.133 1 temp/bld_plt1_03_480_1.mzML1026 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00005762905 214 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708515 23646.9 32.653 0.346605 4 7.62939e-05 220.118 1 temp/bld_plt2_01_1440_1.mzML214 1 Massbank:LU087001 Pantothenate|Pantothenic acid|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 220.118 0.0 1.0 79-83-4 CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O 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)/t7-/m0/s1 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005762905 CCMSLIB00005464123 672 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708508 258450.0 107.75 80.4301 4 0.0135956 169.05 1 temp/skin_07_1440_FH.mzML672 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135932 494 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708504 430218.0 77.2696 4.33344 5 0.000793457 183.102 1 temp/skin_07_240_FH.mzML494 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134637 1380 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708487 78616.1 214.605 0.907112 3 0.000488281 538.281 1 temp/derm_000092453.mzML1380 1 Spectral Match to Taurocholic acid from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+Na 538.281 0.0 1.0 81243 3.0 Positive GNPS-NIST14-MATCHES 538.281 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134637 CCMSLIB00003134570 579 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708479 95583.2 89.6481 24.4924 4 0.00404358 165.091 1 temp/skin_04_1440_UB.mzML579 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003134570 518 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708477 102322.0 80.8919 24.2152 4 0.0039978 165.091 1 temp/skin_10_360_OF.mzML518 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003134570 604 ccms_peak/raw_data/skin_07_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70847 91398.5 94.7368 23.1985 4 0.00382996 165.091 1 temp/skin_07_240_FH.mzML604 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003136870 2661 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708457 32130.3 413.131 1.07736 7 0.000305176 283.263 1 temp/skin_02_120_OF.mzML2661 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006679097 124 ccms_peak/raw_data/skin_02_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708453 266036.0 18.1934 3.3885 3 0.000549316 162.113 1 temp/skin_02_480_UB.mzML124 1 CARNITINE ESI Orbitrap isolated MoNA MoNA:MoNA038487 M+H 162.112 0.0 1.0 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""" 3.0 positive MONA 162.112 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze PHIQHXFUZVPYII-ZCFIWIBFSA-N PHIQHXFUZVPYII Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679097 CCMSLIB00005884957 1807 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708414 97545.5 281.403 28.7531 6 0.00526428 183.081 1 temp/bld_plt2_09_90_1.mzML1807 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00010140012 1431 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708397 27616.7 221.954 0.779384 3 0.000213623 274.092 1 temp/bld_plt1_09_360_1.mzML1431 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00010149160 2155 ccms_peak/raw_data/skin_10_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708393 52954.8 332.306 2.13456 5 0.00128174 600.469 1 temp/skin_10_360_OF.mzML2155 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00004694538 452 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708366 20182.6 70.206 63.387 3 0.0130005 205.084 1 temp/skin_02_120_FH.mzML452 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00005464702 1428 ccms_peak/raw_data/derm_000092450.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708302 61322.6 214.653 0.190624 9 9.15527e-05 480.278 1 temp/derm_000092450.mzML1428 1 """2-((4R)-4-((3R,5R,7R,8R,9S,10S,12S,13R,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-2H2O+H 480.278 515.292 1.0 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""" 1.0 Positive BILELIB19 480.278 UPDATE-SINGLE-ANNOTATED-GOLD Gold C26H45NO7S WBWWGRHZICKQGZ-FETCCXJJSA-N WBWWGRHZICKQGZ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464702 CCMSLIB00010139093 2014 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708298 30000.9 314.884 0.357209 2 9.15527e-05 256.3 1 temp/derm_000092421.mzML2014 1 Trimethyltetradecylammonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 256.3 256.3 1.0 CCCCCCCCCCCCCC[N+](C)(C)C """InChI=1S/C17H38N/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2,3)4/h5-17H2,1-4H3/q+1""" GLFDLEXFOHUASB-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 256.3 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze GLFDLEXFOHUASB-UHFFFAOYSA-N GLFDLEXFOHUASB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010139093 CCMSLIB00005464123 690 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708287 245080.0 109.736 79.4371 4 0.0134277 169.049 1 temp/skin_08_1440_OF.mzML690 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003134570 577 ccms_peak/raw_data/skin_05_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708278 107504.0 88.9092 23.1061 4 0.0038147 165.091 1 temp/skin_05_360_OF.mzML577 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005738623 1801 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708269 59696.2 276.663 0.218582 5 6.10352e-05 279.232 1 temp/skin_11_360_UB.mzML1801 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651150 157 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.708262 84468.2 23.3052 2.48238 3 0.000534058 215.139 1 temp/skin_08_90_FH.mzML157 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006679595 384 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708255 47089.6 58.3207 0.168538 2 3.05176e-05 181.072 1 temp/skin_09_30_FH.mzML384 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00005738623 2190 ccms_peak/raw_data/skin_01_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70825 126996.0 343.741 0.765038 5 0.000213623 279.232 1 temp/skin_01_360_FH.mzML2190 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464034 129 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708227 95154.9 18.844 1.50524 4 0.000228882 152.057 1 temp/skin_07_480_UB.mzML129 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00006118423 684 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708227 212582.0 108.659 79.6177 2 0.0134583 169.049 1 temp/skin_02_60_OF.mzML684 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00000424785 295 ccms_peak/raw_data/bld_plt1_10_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708213 36649.0 45.8425 6.15168 2 0.00111389 181.072 1 temp/bld_plt1_10_60_1.mzML295 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00003135932 1742 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70821 37302.7 272.492 3.91676 5 0.000717163 183.102 1 temp/skin_01_90_OF.mzML1742 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000205944 119 ccms_peak/raw_data/skin_10_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708209 36181.7 17.6566 1.92247 2 0.000701904 365.106 1 temp/skin_10_1440_OF.mzML119 1 Massbank:CE000640 Trehalose ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+Na]+ 365.105 0.0 1.0 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 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 3.0 Positive MASSBANK 365.105 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:CCMSLIB00000205944 CCMSLIB00003138966 1564 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7082 100748.0 243.207 2.14031 5 0.000366211 171.102 1 temp/skin_07_600_FH.mzML1564 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00013651296 2740 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.708195 20307.6 438.449 0.677624 4 0.000213623 315.253 1 temp/bld_plt2_05_120_1.mzML2740 1 CCMSLIB00003135414 153 ccms_peak/raw_data/bld_plt1_08_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708183 22067.3 23.0004 1.32943 3 0.000320435 241.031 1 temp/bld_plt1_08_600_1.mzML153 1 Spectral Match to L-Cystine from NIST14 ESI HCD Isolated Data from Pieter Dorrestein Data deposited by amelnik M+H 241.031 0.0 1.0 56893 3.0 Positive GNPS-NIST14-MATCHES 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135414 CCMSLIB00005436240 114 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708156 67009.4 16.7382 2.3404 3 0.000854492 365.106 1 temp/skin_05_0_FH.mzML114 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005464123 625 ccms_peak/raw_data/skin_03_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708138 334087.0 95.6498 79.7982 4 0.0134888 169.049 1 temp/skin_03_60_FH.mzML625 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005464123 613 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708109 265753.0 94.4755 79.8885 5 0.013504 169.049 1 temp/skin_05_90_FH.mzML613 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003139384 135 ccms_peak/raw_data/skin_03_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708072 83642.7 19.9344 1.30946 5 0.000259399 198.097 1 temp/skin_03_0_OF.mzML135 1 Spectral Match to D-Fructose from NIST14 ESI QQQ Isolated Data from Christopher A. Lowry Data deposited by fevargas M+NH4 198.097 180.063 1.0 57487 C1[C@H]([C@H]([C@@H](C(O1)(CO)O)O)O)O InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 198.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12O6 LKDRXBCSQODPBY-VRPWFDPXSA-N LKDRXBCSQODPBY Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Saccharides Monosaccharides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139384 CCMSLIB00003135932 1359 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708069 84357.0 208.15 4.16677 6 0.000762939 183.102 1 temp/skin_05_30_OF.mzML1359 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006673974 1010 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708052 129352.0 157.417 4.19146 6 0.000717163 171.102 1 temp/skin_07_600_OF.mzML1010 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00013654090 2746 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.708039 44623.8 438.883 2.51689 6 0.000793457 315.253 1 temp/bld_plt2_08_360_1.mzML2746 1 related spectra of 'alprostadil (Delta Mass:-21.98)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 315.252 0.0 1.0 3.0 Positive PRIVATE-USER 315.252 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654090 CCMSLIB00003135932 1532 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708038 119988.0 234.331 3.25008 5 0.000595093 183.102 1 temp/skin_03_90_OF.mzML1532 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006673974 1003 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708034 323737.0 151.247 3.5672 6 0.000610352 171.102 1 temp/skin_11_90_FH.mzML1003 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00006366412 331 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708015 31435.4 50.1392 12.7904 3 0.00372314 291.086 1 temp/skin_07_480_OF.mzML331 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005464123 688 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708003 251333.0 108.92 80.9717 4 0.0136871 169.05 1 temp/skin_08_60_UB.mzML688 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_08_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.708 116729.0 16.2188 1.33737 2 0.000488281 365.105 1 temp/skin_08_360_UB.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005436240 112 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70798 106594.0 16.5141 2.42399 2 0.00088501 365.106 1 temp/skin_04_120_OF.mzML112 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135932 893 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707979 127571.0 137.79 3.66676 5 0.000671387 183.102 1 temp/skin_05_720_OF.mzML893 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010137482 1682 ccms_peak/raw_data/skin_10_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707969 53947.8 262.218 0.17729 4 3.05176e-05 172.133 1 temp/skin_10_0_UB.mzML1682 1 gabapentin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 172.133 171.126 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010137482 CCMSLIB00003136493 186 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707962 57753.8 27.5183 2.14663 5 0.000442505 206.139 1 temp/skin_05_90_UB.mzML186 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00005435515 1539 ccms_peak/raw_data/derm_000092430.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707955 164217.0 242.976 1.34753 14 0.000579834 430.296 1 temp/derm_000092430.mzML1539 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00013651299 1847 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707947 72258.7 285.298 0.795644 3 0.000366211 460.269 1 temp/skin_10_480_FH.mzML1847 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005738623 2115 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707946 65087.9 323.914 0.98362 4 0.000274658 279.232 1 temp/skin_05_1440_FH.mzML2115 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010150325 2411 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707936 55124.8 374.729 1.02877 5 0.000335693 326.306 1 temp/skin_01_480_UB.mzML2411 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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 CCMSLIB00006679960 2520 ccms_peak/raw_data/skin_08_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707932 54726.8 392.218 0.646415 8 0.000183105 283.263 1 temp/skin_08_720_FH.mzML2520 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013651150 162 ccms_peak/raw_data/skin_09_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707912 72832.0 23.7332 2.62423 3 0.000564575 215.139 1 temp/skin_09_60_OF.mzML162 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006679960 2445 ccms_peak/raw_data/skin_07_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707899 75429.9 379.804 0.538679 9 0.000152588 283.263 1 temp/skin_07_0_OF.mzML2445 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00000221217 528 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707887 33060.2 83.5402 2.30648 3 0.000671387 291.086 1 temp/skin_01_90_OF.mzML528 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00010102991 120 ccms_peak/raw_data/bld_plt1_08_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707886 40212.9 17.9061 1.74818 3 0.000335693 192.024 1 temp/bld_plt1_08_240_1.mzML120 1 L-glutamic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M-H+2Na 192.024 0.0 1.0 N[C@@H](CCC(=O)O)C(=O)O """InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1""" 3.0 Positive BERKELEY-LAB 192.024 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C5H9NO4 WHUUTDBJXJRKMK-VKHMYHEASA-N WHUUTDBJXJRKMK Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010102991 CCMSLIB00003134570 568 ccms_peak/raw_data/skin_08_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707883 91116.6 89.8198 23.5682 4 0.00389099 165.091 1 temp/skin_08_60_OF.mzML568 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006679960 2484 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707877 37299.1 383.761 0.861887 8 0.000244141 283.263 1 temp/skin_04_240_FH.mzML2484 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00006366743 438 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707871 28274.2 66.9792 12.371 2 0.00360107 291.086 1 temp/skin_05_600_OF.mzML438 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00000221715 203 ccms_peak/raw_data/skin_02_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70783 110338.0 30.3014 4.9666 4 0.000869751 175.119 1 temp/skin_02_120_FH.mzML203 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715 CCMSLIB00013651150 163 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707815 105500.0 24.0039 2.19868 3 0.000473022 215.139 1 temp/skin_11_90_OF.mzML163 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005884958 359 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707779 93128.5 56.1371 73.8412 4 0.0135193 183.1 1 temp/skin_08_120_UB.mzML359 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003139005 213 ccms_peak/raw_data/skin_09_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707779 40779.2 31.587 1.01123 4 0.000183105 181.072 1 temp/skin_09_720_FH.mzML213 1 Spectral Match to Theobromine from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 181.072 180.065 1.0 83670 CN1C=NC2=C1C(=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) 3.0 Positive GNPS-NIST14-MATCHES 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:CCMSLIB00003139005 CCMSLIB00005435515 1485 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707772 76743.1 233.554 1.2766 8 0.000549316 430.294 1 temp/bld_plt2_08_360_1.mzML1485 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00006116816 200 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707769 18595.9 30.5696 0.421346 3 7.62939e-05 181.072 1 temp/bld_plt1_11_0_1.mzML200 1 Theobromine - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 181.072 0.0 1.0 Cn1cnc2c1c(=O)[nH]c(=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) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006116816 CCMSLIB00013642312 1480 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707756 40294.1 229.01 14.8614 5 0.00411987 277.216 1 temp/skin_10_0_OF.mzML1480 1 CCMSLIB00006673974 967 ccms_peak/raw_data/skin_02_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707756 181030.0 151.812 2.85376 7 0.000488281 171.101 1 temp/skin_02_360_UB.mzML967 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00006118423 701 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70774 369171.0 108.93 80.7912 2 0.0136566 169.05 1 temp/skin_05_120_FH.mzML701 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00000223091 531 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707738 32010.1 83.0961 3.45972 4 0.00100708 291.086 1 temp/skin_01_60_FH.mzML531 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00005731255 1916 ccms_peak/raw_data/skin_03_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7077 101509.0 292.356 2.17016 8 0.000610352 281.248 1 temp/skin_03_600_UB.mzML1916 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00005738623 2231 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707663 194188.0 343.327 0.437164 8 0.00012207 279.232 1 temp/skin_05_720_OF.mzML2231 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005884958 354 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707655 83419.3 53.909 73.3411 4 0.0134277 183.099 1 temp/skin_04_720_UB.mzML354 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003134570 609 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707642 110771.0 93.0455 23.2909 4 0.00384521 165.091 1 temp/skin_11_480_FH.mzML609 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00000209586 1726 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70763 78994.2 262.4 1.59562 5 0.000274658 172.133 1 temp/skin_11_720_UB.mzML1726 1 Massbank:EA256111 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209586 CCMSLIB00010114338 2157 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707624 34292.3 344.218 0.0 6 0.0 265.253 1 temp/bld_plt1_11_120_1.mzML2157 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003134570 592 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707603 87554.8 91.2814 24.2152 4 0.0039978 165.091 1 temp/skin_04_360_UB.mzML592 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005464123 624 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707603 220723.0 96.7607 81.2425 4 0.0137329 169.05 1 temp/skin_09_720_UB.mzML624 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003134570 579 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707586 77053.5 91.934 24.2152 4 0.0039978 165.091 1 temp/skin_04_0_OF.mzML579 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006673974 985 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70757 383219.0 151.625 3.65638 5 0.00062561 171.102 1 temp/skin_03_120_UB.mzML985 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00006679960 2224 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707568 62875.3 344.327 0.969623 7 0.000274658 283.263 1 temp/skin_10_30_FH.mzML2224 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00013647483 2001 ccms_peak/raw_data/bld_plt2_09_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707554 47887.7 314.926 3.61796 8 0.00106812 295.227 1 temp/bld_plt2_09_30_1.mzML2001 1 CCMSLIB00000567955 2125 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707542 28074.8 328.588 1.73613 6 0.000488281 281.247 1 temp/skin_04_120_FH.mzML2125 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013649166 2386 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707538 59773.5 372.774 1.9297 6 0.000762939 395.368 1 temp/skin_01_360_UB.mzML2386 1 CCMSLIB00005464123 704 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707528 490965.0 106.802 80.2496 4 0.0135651 169.05 1 temp/skin_11_30_OF.mzML704 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005883162 1326 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707502 54976.4 206.602 0.0840202 8 3.05176e-05 363.217 1 temp/bld_plt2_09_480_1.mzML1326 1 CORTISOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 363.217 0.0 1.0 50-23-7 [H][C@@]12CC[C@@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1 1.0 Positive GNPS-LIBRARY 363.217 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30O5 JYGXADMDTFJGBT-CZFMHFDVSA-N JYGXADMDTFJGBT Lipids and lipid-like molecules Steroids and steroid derivatives Hydroxysteroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883162 CCMSLIB00005884957 362 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707492 97849.7 55.9271 74.1746 5 0.0135803 183.1 1 temp/skin_04_0_UB.mzML362 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651122 2004 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707488 68765.1 304.53 2.25532 6 0.000701904 311.222 1 temp/skin_11_1440_OF.mzML2004 1 CCMSLIB00003139085 138 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707466 26277.5 20.2677 3.55891 4 0.00128174 360.15 1 temp/skin_08_240_UB.mzML138 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00003137264 891 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707465 110083.0 139.555 1.13328 7 295.207 296.214 2 temp/skin_07_480_UB.mzML891 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 1.0 83905015 3.0 Positive GNPS-NIST14-MATCHES 296.214 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137264 CCMSLIB00003134570 577 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707457 61269.7 90.7906 23.753 4 0.00392151 165.091 1 temp/skin_01_720_UB.mzML577 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135932 1993 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707444 37341.9 307.199 3.41675 5 0.00062561 183.102 1 temp/skin_05_30_FH.mzML1993 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2203 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707425 76008.0 344.456 0.765038 5 0.000213623 279.232 1 temp/skin_02_0_UB.mzML2203 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005731255 2667 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707404 23986.4 425.654 2.38718 5 0.000671387 281.248 1 temp/bld_plt1_05_60_1.mzML2667 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013642824 2642 ccms_peak/raw_data/skin_04_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707403 19750.1 409.119 6.94428 5 0.00210571 303.232 1 temp/skin_04_240_FH.mzML2642 1 CCMSLIB00005883630 139 ccms_peak/raw_data/derm_000092452.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707383 14730.9 21.0086 1.62485 3 0.000274658 169.036 1 temp/derm_000092452.mzML139 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00013655185 945 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707378 33840.0 146.923 1.78185 6 0.000488281 274.03 1 temp/bld_plt1_trep_07_120_T3.mzML945 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00010151846 200 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707377 28646.1 30.1124 1.03981 5 0.000228882 220.118 1 temp/bld_plt2_05_0_1.mzML200 1 pantothenic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 220.118 219.111 0.0 CC(C)(CO)[C@@H](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)/t7-/m0/s1""" GHOKWGTUZJEAQD-ZETCQYMHSA-N 3.0 Positive MCE-DRUG 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H17NO5 GHOKWGTUZJEAQD-ZETCQYMHSA-N GHOKWGTUZJEAQD Organic oxygen compounds Organooxygen compounds Alcohols and polyols Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010151846 CCMSLIB00005435780 213 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707366 33204.8 33.0268 2.71199 3 0.000854492 315.08 1 temp/bld_plt2_03_60_1.mzML213 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135932 1637 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707329 153531.0 253.368 3.83343 5 0.000701904 183.102 1 temp/skin_10_60_OF.mzML1637 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 698 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707315 209121.0 108.842 80.6106 3 0.0136261 169.05 1 temp/skin_09_60_FH.mzML698 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003134570 593 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707302 86458.5 91.072 23.9379 4 0.00395203 165.091 1 temp/skin_04_0_UB.mzML593 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135932 1673 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707302 110629.0 253.513 3.41675 5 0.00062561 183.102 1 temp/skin_11_30_OF.mzML1673 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005436253 1265 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707296 106936.0 196.957 0.398685 5 6.10352e-05 153.091 1 temp/skin_02_90_UB.mzML1265 1 AZELATE ESI Orbitrap Commercial Dorrestein Fernando Vargas M-2H2O+H 153.091 188.105 1.0 123-99-9 na OC(=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)""" 1.0 Positive GNPS-LIBRARY 153.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005436253 CCMSLIB00013643915 1231 ccms_peak/raw_data/bld_plt1_09_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707294 36749.1 191.527 2.65257 4 0.000793457 299.128 1 temp/bld_plt1_09_600_1.mzML1231 1 related spectra of 'ethinylestradiol (Delta Mass:1.94)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 299.127 0.0 1.0 3.0 Positive PRIVATE-USER 299.127 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643915 CCMSLIB00005738623 2227 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707294 152875.0 343.583 1.2022 6 0.000335693 279.232 1 temp/skin_02_360_FH.mzML2227 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006679595 291 ccms_peak/raw_data/bld_plt1_10_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70727 34645.6 44.6301 0.0842692 2 1.52588e-05 181.072 1 temp/bld_plt1_10_0_1.mzML291 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00013647191 1945 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707268 54587.6 304.135 0.0 8 0.0 293.211 1 temp/skin_08_1440_OF.mzML1945 1 CCMSLIB00005464123 618 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707238 172583.0 97.0145 79.9787 4 0.0135193 169.05 1 temp/skin_08_30_FH.mzML618 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010114338 2203 ccms_peak/raw_data/skin_01_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707229 51280.1 344.804 1.84081 8 0.000488281 265.253 1 temp/skin_01_720_FH.mzML2203 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00006366412 481 ccms_peak/raw_data/skin_05_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707228 38364.9 74.3952 12.0565 3 0.00350952 291.086 1 temp/skin_05_720_UB.mzML481 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00000577480 2178 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707228 60937.7 338.287 8.4777 2 0.00363159 428.374 1 temp/skin_10_120_UB.mzML2178 1 Sorbitane Monooleate - Polysorbate 20 in-source fragment LC-ESI qTof Lysate PDorrestein AMelnik M+H 428.37 0.0 0.0 CCCCCCCCC=CCCCCCCCC(=O)OCC(C1C(C(CO1)O)O)O InChI=1S/C24H44O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)29-19-21(26)24-23(28)20(25)18-30-24/h9-10,20-21,23-26,28H,2-8,11-19H2,1H3 3.0 Positive GNPS-LIBRARY 428.37 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H44O6 NWGKJDSIEKMTRX-UHFFFAOYSA-N NWGKJDSIEKMTRX Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Fatty esters Wax monoesters Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000577480 CCMSLIB00006118423 692 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707225 156711.0 109.284 79.2566 2 0.0133972 169.049 1 temp/skin_02_0_OF.mzML692 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006673974 981 ccms_peak/raw_data/skin_05_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70722 137780.0 150.248 3.65638 6 0.00062561 171.102 1 temp/skin_05_30_OF.mzML981 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00005738623 2218 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707181 99329.1 343.747 0.655747 5 0.000183105 279.232 1 temp/skin_10_720_OF.mzML2218 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006553938 2389 ccms_peak/raw_data/skin_03_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707173 34003.8 366.172 9.87413 4 0.0027771 281.247 1 temp/skin_03_240_UB.mzML2389 1 linoleic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 281.25 280.24 1.0 O=C(O)CCCCCCCC=CCC=CCCCCC InChI=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) 1.0 Positive BMDMS-NP 281.25 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-UHFFFAOYSA-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:CCMSLIB00006553938 CCMSLIB00013643816 1638 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707165 70737.9 254.315 4.12469 6 0.00115967 281.154 1 temp/skin_02_90_OF.mzML1638 1 CCMSLIB00006366743 324 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707158 23754.5 49.9738 12.5807 2 0.00366211 291.086 1 temp/skin_02_360_OF.mzML324 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013651150 165 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707158 52321.5 24.9491 2.97885 3 0.000640869 215.139 1 temp/skin_05_1440_UB.mzML165 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00010128712 213 ccms_peak/raw_data/skin_11_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707152 91972.7 31.8986 1.27659 5 0.000289917 227.103 1 temp/skin_11_0_OF.mzML213 1 Carbidopa LC-ESI Orbitrap Crude Pieter C. Dorrestein Nina Zhao M+H 227.103 226.095 1.0 28860-95-9 34359 O=C(O)[C@@](NN)(Cc1cc(O)c(O)cc1)C InChI=1S/C10H14N2O4/c1-10(12-11,9(15)16)5-6-2-3-7(13)8(14)4-6/h2-4,12-14H,5,11H2,1H3,(H,15,16)/t10-/m0/s1 3.0 Positive GNPS-LIBRARY 227.103 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H14N2O4 TZFNLOMSOLWIDK-JTQLQIEISA-N TZFNLOMSOLWIDK Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010128712 CCMSLIB00010108593 365 ccms_peak/raw_data/bld_plt1_01_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707146 77520.2 55.6568 1.46997 3 0.000244141 166.086 1 temp/bld_plt1_01_720_1.mzML365 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013645927 2194 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707145 90645.4 335.288 1.0337 8 0.000305176 295.227 1 temp/skin_11_1440_FH.mzML2194 1 CCMSLIB00010102043 390 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707139 15361.9 59.72 1.00794 3 0.000228882 227.079 1 temp/bld_plt1_09_360_1.mzML390 1 tryptophan CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+Na 227.079 204.09 1.0 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N """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-/m0/s1""" 3.0 Positive BERKELEY-LAB 227.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00010102043 CCMSLIB00000565063 1843 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707109 490365.0 288.399 2.55729 3 0.000427246 167.07 1 temp/bld_plt2_02_120_1.mzML1843 1 MoNA:2745244 Napagin a LC-ESI-ITFT LC-ESI-ITFT isolated MoNA MoNA [M+H]+ 167.07 0.0 1.0 CCOC(=O)c1ccc(O)cc1 InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 MONA 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000565063 CCMSLIB00003137539 1195 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707089 290961.0 184.095 10.8587 3 0.00335693 309.145 1 temp/skin_09_60_FH.mzML1195 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00005464123 632 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707083 207212.0 98.6194 80.1593 4 0.0135498 169.05 1 temp/skin_09_600_OF.mzML632 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006118423 706 ccms_peak/raw_data/skin_11_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707076 454184.0 107.051 80.1593 2 0.0135498 169.05 1 temp/skin_11_90_FH.mzML706 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003139161 1845 ccms_peak/raw_data/bld_plt2_10_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707076 39671.6 292.99 1.78899 7 0.000671387 375.29 1 temp/bld_plt2_10_30_1.mzML1845 1 Spectral Match to Hyodeoxycholic acid from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H-H2O 375.289 392.293 1.0 83498 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 375.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C24H40O4 DGABKXLVXPYZII-SIBKNCMHSA-N DGABKXLVXPYZII Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003139161 CCMSLIB00003134570 582 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707074 67522.9 92.2506 23.1061 4 0.0038147 165.091 1 temp/skin_08_60_UB.mzML582 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010145118 103 ccms_peak/raw_data/bld_plt2_01_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707074 135494.0 15.2887 0.728845 2 0.000213623 293.098 1 temp/bld_plt2_01_1440_1.mzML103 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00000205158 195 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707038 27342.2 29.7318 0.168538 3 3.05176e-05 181.072 1 temp/bld_plt2_02_120_1.mzML195 1 Massbank:BML01074 Theobromine ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 181.072 0.0 1.0 83-67-0 CN1C=NC2=C1C(=O)NC(=O)N2C 1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) 3.0 Positive MASSBANK 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:CCMSLIB00000205158 CCMSLIB00005464123 672 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707028 237011.0 105.939 80.6106 4 0.0136261 169.05 1 temp/skin_05_480_OF.mzML672 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013645364 2607 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707027 39608.4 413.437 70.7476 6 0.013382 189.164 1 temp/bld_plt2_05_0_1.mzML2607 1 CCMSLIB00000567955 1864 ccms_peak/raw_data/skin_01_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707025 43837.4 292.519 1.73613 7 0.000488281 281.247 1 temp/skin_01_60_UB.mzML1864 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013645364 1823 ccms_peak/raw_data/skin_03_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.70702 45846.5 278.14 70.8283 6 0.0133972 189.164 1 temp/skin_03_60_UB.mzML1823 1 CCMSLIB00005738623 1799 ccms_peak/raw_data/skin_10_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.707016 42176.5 278.072 0.109291 6 3.05176e-05 279.232 1 temp/skin_10_30_FH.mzML1799 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013655151 419 ccms_peak/raw_data/bld_plt1_07_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707012 25496.3 65.1235 3.11547 4 0.000732422 235.093 1 temp/bld_plt1_07_240_1.mzML419 1 CCMSLIB00010114338 2471 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70701 27757.3 391.845 0.805356 6 0.000213623 265.253 1 temp/bld_plt1_09_120_1.mzML2471 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013650613 2202 ccms_peak/raw_data/bld_plt1_trep_07_120_T3.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.707001 76401.3 352.118 2.70861 9 0.000946045 349.274 1 temp/bld_plt1_trep_07_120_T3.mzML2202 1 CCMSLIB00005883946 444 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706994 22935.9 69.1155 64.4286 3 0.0132141 205.084 1 temp/skin_10_720_OF.mzML444 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003135932 1654 ccms_peak/raw_data/skin_08_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706975 47770.4 257.326 3.75009 5 0.000686646 183.102 1 temp/skin_08_240_UB.mzML1654 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010150328 2438 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706974 47880.0 375.287 0.935246 4 0.000305176 326.305 1 temp/skin_01_120_OF.mzML2438 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150328 CCMSLIB00005464034 156 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706972 35896.4 23.2602 2.00698 5 0.000305176 152.057 1 temp/skin_09_240_UB.mzML156 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00003137539 1190 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70697 193773.0 185.302 11.0561 3 0.00341797 309.145 1 temp/skin_07_90_OF.mzML1190 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70697 51767.7 16.0116 0.835858 2 0.000305176 365.105 1 temp/skin_09_720_OF.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003136870 2450 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706958 56387.8 376.356 0.538679 7 0.000152588 283.263 1 temp/skin_11_600_FH.mzML2450 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00000567955 2349 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706957 24412.8 363.994 1.19359 5 0.000335693 281.247 1 temp/skin_10_120_OF.mzML2349 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003135932 1723 ccms_peak/raw_data/skin_01_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706949 44422.1 266.79 2.91674 5 0.000534058 183.102 1 temp/skin_01_240_OF.mzML1723 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1673 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706877 83938.9 257.141 3.91676 5 0.000717163 183.102 1 temp/skin_04_720_UB.mzML1673 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003137598 1622 ccms_peak/raw_data/derm_000092431.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706872 74678.9 253.818 0.944915 10 0.000335693 355.263 1 temp/derm_000092431.mzML1622 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 1.0 81254 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 3.0 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 CCMSLIB00000578056 1026 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706869 26695.6 159.453 79.7925 3 0.0130157 163.133 1 temp/bld_plt1_02_60_1.mzML1026 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00006674153 1647 ccms_peak/raw_data/bld_plt2_09_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706862 25510.6 253.675 0.163513 2 6.10352e-05 373.274 1 temp/bld_plt2_09_720_1.mzML1647 1 CholicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-2H2O+H 373.274 408.288 1.0 81-25-4 221493.0 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 373.274 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006674153 CCMSLIB00005884958 179 ccms_peak/raw_data/skin_07_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706857 74755.8 26.9039 85.5924 4 0.0156708 183.102 1 temp/skin_07_1440_OF.mzML179 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00005738575 2671 ccms_peak/raw_data/bld_plt1_03_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706855 21256.2 424.324 2.82121 4 0.000793457 281.248 1 temp/bld_plt1_03_90_1.mzML2671 1 Massbank:RP029503 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI qTof Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005738575 CCMSLIB00005774520 1342 ccms_peak/raw_data/bld_plt2_05_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706833 55350.3 205.091 31.4474 2 0.00808716 257.173 1 temp/bld_plt2_05_90_1.mzML1342 1 Massbank:AU207605 Pheniramine-N-oxide|AC1L5BY1|N,N-dimethyl-3-phenyl-3-pyridin-2-ylpropan-1-amine oxide ESI qTof Isolated Massbank Massbank M+H 257.165 0.0 1.0 12656-98-3 C[N+](C)(CCC(c1ccccc1)c2ccccn2)[O-] 1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3 3.0 Positive MASSBANK 257.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OBBDJQMNZLQVAZ-UHFFFAOYSA-N OBBDJQMNZLQVAZ Organoheterocyclic compounds Pyridines and derivatives Pheniramines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774520 CCMSLIB00010135642 1668 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706802 66054.2 262.371 0.609916 7 0.000274658 450.322 1 temp/bld_plt2_02_1440_1.mzML1668 1 Glycoursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 450.321 449.314 1.0 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 3.0 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 CCMSLIB00013647483 1998 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.706793 100022.0 314.547 3.51459 8 0.0010376 295.227 1 temp/bld_plt2_04_1440_1.mzML1998 1 CCMSLIB00005777285 3117 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706767 67110.8 497.855 1.34726 2 0.000579834 430.381 1 temp/bld_plt2_09_480_1.mzML3117 1 Massbank:MSJ00168 alpha-Tocopherol|Vitamin E ESI qTof Isolated Massbank Massbank M+H 430.38 0.0 1.0 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 3.0 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 CCMSLIB00003135932 1666 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706766 57042.9 256.285 4.50011 5 0.000823975 183.102 1 temp/skin_07_720_UB.mzML1666 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010132843 1521 ccms_peak/raw_data/derm_000092372.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70676 95564.7 235.017 0.220982 10 9.15527e-05 414.3 1 temp/derm_000092372.mzML1521 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00010114338 2264 ccms_peak/raw_data/skin_11_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706742 26948.3 344.79 2.18597 5 0.000579834 265.252 1 temp/skin_11_600_OF.mzML2264 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00010132844 1671 ccms_peak/raw_data/derm_000092373.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706739 87683.9 258.418 0.220982 9 9.15527e-05 414.3 1 temp/derm_000092373.mzML1671 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00013653279 927 ccms_peak/raw_data/bld_plt2_10_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.706694 17043.4 141.45 4.98646 4 210.135 211.144 1 temp/bld_plt2_10_240_1.mzML927 1 related spectra of 'nortriptyline (Delta Mass:14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+2H 211.143 0.0 2.0 3.0 Positive PRIVATE-USER 211.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653279 CCMSLIB00005883630 146 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706692 41078.2 21.8853 1.35404 4 0.000228882 169.036 1 temp/bld_plt2_trep_09_120_T3.mzML146 1 URATE - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 169.036 0.0 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive GNPS-LIBRARY 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005883630 CCMSLIB00005464034 146 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706691 48190.3 21.8926 1.70594 5 0.000259399 152.057 1 temp/skin_04_720_OF.mzML146 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00003135932 858 ccms_peak/raw_data/skin_01_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70669 79039.7 136.344 2.8334 5 0.000518799 183.102 1 temp/skin_01_240_UB.mzML858 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005436240 116 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706688 29597.8 17.0642 1.42096 2 0.000518799 365.106 1 temp/skin_07_1440_UB.mzML116 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013651150 163 ccms_peak/raw_data/skin_09_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.706683 91979.6 23.9631 1.91498 3 0.000411987 215.139 1 temp/skin_09_90_OF.mzML163 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005436253 1254 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706673 146914.0 195.905 0.199343 5 3.05176e-05 153.091 1 temp/skin_07_30_UB.mzML1254 1 AZELATE ESI Orbitrap Commercial Dorrestein Fernando Vargas M-2H2O+H 153.091 188.105 1.0 123-99-9 na OC(=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)""" 1.0 Positive GNPS-LIBRARY 153.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005436253 CCMSLIB00005884957 274 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706664 90106.4 40.8306 78.175 5 0.0143127 183.1 1 temp/skin_02_720_UB.mzML274 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00013651122 1981 ccms_peak/raw_data/skin_03_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.706601 46216.6 302.419 1.66698 7 0.000518799 311.222 1 temp/skin_03_120_UB.mzML1981 1 CCMSLIB00013643526 167 ccms_peak/raw_data/skin_11_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7066 108600.0 24.9935 1.63128 4 0.000350952 215.139 1 temp/skin_11_480_OF.mzML167 1 CCMSLIB00013643520 1184 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.706586 264622.0 182.303 12.955 3 0.00387573 299.164 1 temp/skin_05_720_OF.mzML1184 1 CCMSLIB00003137276 147 ccms_peak/raw_data/skin_01_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70658 43100.0 22.2451 17.6618 5 0.00268555 152.057 1 temp/skin_01_1440_FH.mzML147 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 152.054 0.0 1.0 73405 3.0 Positive GNPS-NIST14-MATCHES 152.054 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137276 CCMSLIB00013651299 1918 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.706578 123686.0 284.878 0.265215 3 0.00012207 460.27 1 temp/bld_plt2_blk_05.mzML1918 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006118423 700 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706577 178201.0 110.93 79.4371 3 0.0134277 169.049 1 temp/skin_07_90_OF.mzML700 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005738623 2571 ccms_peak/raw_data/bld_plt1_09_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70657 27746.2 408.109 0.218582 4 6.10352e-05 279.232 1 temp/bld_plt1_09_120_1.mzML2571 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 2206 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706564 142747.0 343.425 0.327873 5 9.15527e-05 279.232 1 temp/skin_01_480_FH.mzML2206 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 923 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706523 127025.0 140.9 4.0001 4 0.000732422 183.102 1 temp/skin_05_0_FH.mzML923 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136918 1806 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706521 38723.3 277.32 0.853209 3 0.000244141 286.144 1 temp/skin_03_1440_OF.mzML1806 1 Spectral Match to Piperine from NIST14 ESI qTof Isolated Data from Rob Knight Data deposited by amelnik M+H 286.144 285.137 1.0 94622 C1CCN(CC1)C(=O)/C=C/C=C/C2=CC3=C(C=C2)OCO3 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+ 3.0 Positive GNPS-NIST14-MATCHES 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136918 CCMSLIB00003134570 601 ccms_peak/raw_data/skin_05_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706517 99550.2 92.959 23.8455 4 0.00393677 165.091 1 temp/skin_05_1440_FH.mzML601 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010140012 1436 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706515 24106.9 221.697 0.779384 3 0.000213623 274.092 1 temp/bld_plt2_09_90_1.mzML1436 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140012 CCMSLIB00013642318 1643 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.70647 31457.1 254.425 9.13704 6 0.00253296 277.216 1 temp/skin_10_60_FH.mzML1643 1 CCMSLIB00003134570 540 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706469 110570.0 82.7213 24.2152 4 0.0039978 165.091 1 temp/skin_11_30_UB.mzML540 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00000567955 1905 ccms_peak/raw_data/skin_04_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706451 33197.2 292.85 2.17016 6 0.000610352 281.248 1 temp/skin_04_120_OF.mzML1905 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00006118423 705 ccms_peak/raw_data/skin_01_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706438 197659.0 110.836 79.6177 2 0.0134583 169.049 1 temp/skin_01_60_FH.mzML705 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003135932 1750 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70643 46027.1 269.203 4.08343 5 0.000747681 183.102 1 temp/skin_09_600_OF.mzML1750 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884958 348 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706426 102500.0 53.7148 73.4245 4 0.013443 183.099 1 temp/skin_10_90_FH.mzML348 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00013643521 1982 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.706426 23688.6 305.1 11.1185 6 0.00308228 277.216 1 temp/skin_10_720_UB.mzML1982 1 CCMSLIB00003135932 856 ccms_peak/raw_data/skin_07_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706405 78617.4 135.881 3.08341 5 0.000564575 183.102 1 temp/skin_07_0_FH.mzML856 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654502 310 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.706399 26992.1 47.7496 2.59622 4 0.000610352 235.093 1 temp/bld_plt2_03_1440_1.mzML310 1 CCMSLIB00003138424 2113 ccms_peak/raw_data/bld_plt2_blk_05.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706392 44038.8 314.654 30.2878 3 0.00921631 304.3 1 temp/bld_plt2_blk_05.mzML2113 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006581638 2525 ccms_peak/raw_data/skin_03_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706383 43249.4 389.005 1.2022 8 0.000335693 279.232 1 temp/skin_03_1440_OF.mzML2525 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00006366743 491 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706361 23227.0 77.7761 12.5807 2 0.00366211 291.086 1 temp/skin_08_480_OF.mzML491 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00005731255 1913 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706357 35757.2 292.965 2.7127 5 0.000762939 281.248 1 temp/skin_04_600_UB.mzML1913 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003138556 2379 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706349 47488.6 365.816 2.64231 2 0.000793457 300.29 1 temp/skin_09_600_FH.mzML2379 1 Spectral Match to Palmitoyl ethanolamide from NIST14 ESI Q-TOF Isolated Data from Joshua Wollam Data deposited by fevargas M+H 300.289 0.0 1.0 544310 3.0 Positive GNPS-NIST14-MATCHES 300.289 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138556 CCMSLIB00003134570 605 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706329 116296.0 93.0928 23.9379 4 0.00395203 165.091 1 temp/skin_05_480_UB.mzML605 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013645104 1846 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.706324 48646.6 279.644 3.20448 7 0.000946045 295.227 1 temp/skin_01_600_OF.mzML1846 1 CCMSLIB00003134570 581 ccms_peak/raw_data/skin_08_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706324 70780.7 91.9168 23.3833 4 0.00386047 165.091 1 temp/skin_08_60_FH.mzML581 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010152594 2258 ccms_peak/raw_data/skin_03_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706283 565782.0 342.483 0.10932 2 3.05176e-05 279.159 1 temp/skin_03_1440_UB.mzML2258 1 dibutyl phthalate ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 279.159 278.152 1.0 CCCCOC(=O)c1ccccc1C(=O)OCCCC """InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3""" DOIRQSBPFJWKBE-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 279.159 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H22O4 DOIRQSBPFJWKBE-UHFFFAOYSA-N DOIRQSBPFJWKBE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152594 CCMSLIB00013643520 1176 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.706278 235257.0 181.605 12.649 3 0.00378418 299.164 1 temp/skin_05_90_FH.mzML1176 1 CCMSLIB00003134570 504 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706269 113847.0 79.3852 23.8455 4 0.00393677 165.091 1 temp/skin_10_60_FH.mzML504 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013648777 2345 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.706267 34555.9 373.417 2.00089 5 0.000442505 221.154 1 temp/bld_plt1_05_600_1.mzML2345 1 CCMSLIB00005738623 2439 ccms_peak/raw_data/skin_04_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706258 63218.9 373.65 0.437164 6 0.00012207 279.232 1 temp/skin_04_600_FH.mzML2439 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013647456 1884 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.706254 178294.0 286.205 2.68762 9 0.000793457 295.227 1 temp/skin_11_360_OF.mzML1884 1 CCMSLIB00005436240 115 ccms_peak/raw_data/skin_05_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706242 93620.3 16.5652 1.08661 2 0.000396729 365.105 1 temp/skin_05_360_UB.mzML115 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010118559 1252 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70617 711437.0 196.553 2.76456 4 0.000473022 171.102 1 temp/skin_07_1440_UB.mzML1252 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00006679960 2446 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706155 124730.0 377.739 0.215472 9 6.10352e-05 283.263 1 temp/skin_04_720_UB.mzML2446 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010125664 2231 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706149 36069.1 344.278 0.690305 7 0.000183105 265.253 1 temp/skin_05_90_OF.mzML2231 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00013647649 2489 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.706146 67682.3 388.681 2.29512 6 0.000640869 279.232 1 temp/skin_01_600_UB.mzML2489 1 CCMSLIB00010138889 1682 ccms_peak/raw_data/derm_000092454.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706112 72182.4 256.443 0.441963 10 0.000183105 414.3 1 temp/derm_000092454.mzML1682 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 0.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010138889 CCMSLIB00006679626 214 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706109 28150.1 32.3205 1.60111 4 0.000289917 181.072 1 temp/skin_08_240_FH.mzML214 1 THEOBROMINE ESI Orbitrap isolated MoNA MoNA:MoNA037224 M+H 181.072 0.0 1.0 CN1C=NC2=C1C(=NC(=O)N2C)O """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)""" 3.0 positive MONA 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:CCMSLIB00006679626 CCMSLIB00000578056 1020 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706104 29256.6 159.018 79.7925 3 0.0130157 163.133 1 temp/bld_plt1_10_360_1.mzML1020 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00013643520 1289 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.706045 118613.0 200.433 12.649 3 0.00378418 299.164 1 temp/skin_10_1440_FH.mzML1289 1 CCMSLIB00005738623 2241 ccms_peak/raw_data/skin_03_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706042 205882.0 343.823 1.2022 6 0.000335693 279.232 1 temp/skin_03_30_FH.mzML2241 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134570 578 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706039 176220.0 88.7144 23.8455 4 0.00393677 165.091 1 temp/skin_11_1440_OF.mzML578 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013643309 1266 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.70603 155156.0 199.593 1.73416 4 0.000518799 299.164 1 temp/skin_08_0_OF.mzML1266 1 CCMSLIB00013655185 953 ccms_peak/raw_data/bld_plt2_trep_07_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.706024 34736.1 147.075 2.89551 6 0.000793457 274.031 1 temp/bld_plt2_trep_07_120_T2.mzML953 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003134570 621 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706018 131234.0 93.6863 23.9379 4 0.00395203 165.091 1 temp/skin_11_1440_UB.mzML621 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135932 1864 ccms_peak/raw_data/skin_05_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.706003 68040.7 285.051 4.08343 5 0.000747681 183.102 1 temp/skin_05_120_OF.mzML1864 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 705 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705989 449049.0 108.151 80.7912 4 0.0136566 169.05 1 temp/skin_11_1440_FH.mzML705 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003139085 135 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705975 44051.0 19.7822 3.3047 5 0.00119019 360.15 1 temp/skin_02_60_UB.mzML135 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00003135932 894 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705971 106592.0 135.997 2.5834 4 0.000473022 183.101 1 temp/skin_03_60_OF.mzML894 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006673974 984 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705962 290119.0 150.18 3.21048 6 0.000549316 171.102 1 temp/skin_11_1440_OF.mzML984 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00000567923 2146 ccms_peak/raw_data/skin_04_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705961 22374.0 330.235 2.27867 6 0.000640869 281.248 1 temp/skin_04_360_UB.mzML2146 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00010149160 2149 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705953 61329.9 331.199 1.93127 5 0.00115967 600.469 1 temp/skin_07_720_UB.mzML2149 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00004680092 1251 ccms_peak/raw_data/bld_plt1_trep_10_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705934 68356.5 191.479 3.6717 2 0.00158691 432.203 1 temp/bld_plt1_trep_10_120_T3.mzML1251 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00013642322 1810 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705933 27532.2 278.112 27.3005 7 0.00756836 277.216 1 temp/skin_04_1440_UB.mzML1810 1 CCMSLIB00013643816 1629 ccms_peak/raw_data/skin_01_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705932 82634.8 254.332 3.9076 6 0.00109863 281.154 1 temp/skin_01_720_OF.mzML1629 1 CCMSLIB00003134570 548 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705924 256180.0 83.3889 23.9379 4 0.00395203 165.091 1 temp/skin_03_360_OF.mzML548 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013655460 975 ccms_peak/raw_data/derm_000092423.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705922 26064.8 145.211 2.00459 4 0.000549316 274.031 1 temp/derm_000092423.mzML975 1 related spectra of 'sulfamethizole (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655460 CCMSLIB00013645344 1561 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705922 66411.4 239.345 84.1686 4 0.0152435 181.122 1 temp/skin_03_720_UB.mzML1561 1 CCMSLIB00005464034 155 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70591 47415.3 23.1398 1.70594 6 0.000259399 152.057 1 temp/skin_11_1440_UB.mzML155 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00003135932 571 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705886 418804.0 89.7261 4.08343 5 0.000747681 183.102 1 temp/skin_07_600_OF.mzML571 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1162 ccms_peak/raw_data/skin_10_120_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705877 245356.0 181.253 12.139 3 0.00363159 299.164 1 temp/skin_10_120_UB.mzML1162 1 CCMSLIB00005884957 367 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705876 113603.0 56.5124 74.5913 5 0.0136566 183.1 1 temp/skin_05_600_FH.mzML367 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005883946 434 ccms_peak/raw_data/skin_01_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705866 31567.3 67.9491 63.6846 3 0.0130615 205.084 1 temp/skin_01_600_UB.mzML434 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00013655185 944 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705855 32313.8 146.516 2.11595 5 0.000579834 274.031 1 temp/bld_plt1_02_60_1.mzML944 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005435515 1438 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70585 251465.0 223.916 0.141845 14 6.10352e-05 430.295 1 temp/derm_000092453.mzML1438 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2(H2O)+H 430.295 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 430.295 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435515 CCMSLIB00013651272 1848 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.70584 25509.0 289.163 0.714418 3 0.000183105 256.3 1 temp/skin_10_0_FH.mzML1848 1 CCMSLIB00005738623 2242 ccms_peak/raw_data/skin_03_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705823 380394.0 342.197 0.218582 10 6.10352e-05 279.232 1 temp/skin_03_720_OF.mzML2242 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006553938 2467 ccms_peak/raw_data/bld_plt2_trep_07_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705812 24722.9 372.993 7.37847 4 0.0020752 281.248 1 temp/bld_plt2_trep_07_120_T1.mzML2467 1 linoleic acid ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 281.25 280.24 1.0 O=C(O)CCCCCCCC=CCC=CCCCCC InChI=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) 1.0 Positive BMDMS-NP 281.25 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H32O2 OYHQOLUKZRVURQ-UHFFFAOYSA-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:CCMSLIB00006553938 CCMSLIB00010137482 968 ccms_peak/raw_data/skin_04_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70581 118318.0 150.343 0.0886452 5 1.52588e-05 172.133 1 temp/skin_04_30_FH.mzML968 1 gabapentin ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 172.133 171.126 1.0 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 3.0 Positive MCE-DRUG 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:CCMSLIB00010137482 CCMSLIB00003139536 1326 ccms_peak/raw_data/derm_000092451.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705807 53275.0 208.182 1.0471 9 0.000488281 466.316 1 temp/derm_000092451.mzML1326 1 Spectral Match to Glycocholic acid from NIST14 ESI qTof Isolated Data from Pieter Dorrestein Data deposited by daniel M+H 466.316 465.309 1.0 475310 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 3.0 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:CCMSLIB00003139536 CCMSLIB00013643915 1238 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705793 42810.1 191.039 1.32629 3 0.000396729 299.128 1 temp/bld_plt1_09_360_1.mzML1238 1 related spectra of 'ethinylestradiol (Delta Mass:1.94)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 299.127 0.0 1.0 3.0 Positive PRIVATE-USER 299.127 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013643915 CCMSLIB00003135932 1707 ccms_peak/raw_data/skin_02_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705787 46092.6 265.036 2.41673 5 0.000442505 183.101 1 temp/skin_02_0_OF.mzML1707 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 576 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70576 66692.3 92.9481 23.5682 4 0.00389099 165.091 1 temp/skin_08_30_UB.mzML576 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005464123 693 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705756 330546.0 108.065 79.2566 4 0.0133972 169.049 1 temp/skin_04_360_FH.mzML693 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00000205903 144 ccms_peak/raw_data/bld_plt1_11_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705743 30742.9 21.6209 2.9754 4 0.000717163 241.032 1 temp/bld_plt1_11_0_1.mzML144 1 Massbank:CE000598 Cystine ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 241.031 0.0 1.0 C(C(C(=O)O)N)SSCC(C(=O)O)N 1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) 3.0 Positive MASSBANK 241.031 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H12N2O4S2 LEVWYRKDKASIDU-UHFFFAOYSA-N LEVWYRKDKASIDU Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000205903 CCMSLIB00005738623 2443 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70573 28621.2 390.267 1.31149 6 0.000366211 279.232 1 temp/bld_plt2_09_480_1.mzML2443 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000209572 955 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705729 112195.0 151.286 1.59562 5 0.000274658 172.133 1 temp/skin_10_30_OF.mzML955 1 Massbank:EA256104 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209572 CCMSLIB00000578056 1182 ccms_peak/raw_data/diphen_calcurve_5ngmL_3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705712 45322.3 174.204 78.9506 4 0.0128784 163.133 1 temp/diphen_calcurve_5ngmL_3.mzML1182 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00010132843 1504 ccms_peak/raw_data/derm_000092407.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705697 111979.0 234.879 0.0736605 11 3.05176e-05 414.3 1 temp/derm_000092407.mzML1504 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00000567955 2040 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705693 29752.6 326.621 2.82121 5 0.000793457 281.248 1 temp/bld_plt1_02_600_1.mzML2040 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00013655185 993 ccms_peak/raw_data/skin_blank_23.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705691 36024.0 146.265 1.00229 5 0.000274658 274.03 1 temp/skin_blank_23.mzML993 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135932 852 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705678 98169.3 136.105 3.08341 5 0.000564575 183.102 1 temp/skin_08_0_OF.mzML852 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642318 1969 ccms_peak/raw_data/skin_02_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705668 24904.8 304.397 9.24712 6 0.00256348 277.216 1 temp/skin_02_480_OF.mzML1969 1 CCMSLIB00003134570 591 ccms_peak/raw_data/skin_08_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705648 76919.3 92.8227 23.9379 4 0.00395203 165.091 1 temp/skin_08_90_OF.mzML591 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005464123 672 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705644 246197.0 106.232 80.3398 4 0.0135803 169.05 1 temp/skin_01_480_UB.mzML672 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00006366743 306 ccms_peak/raw_data/skin_03_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705637 15299.2 46.5326 13.1049 2 0.0038147 291.086 1 temp/skin_03_120_OF.mzML306 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00013655151 515 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705615 22997.3 79.8761 2.98566 4 0.000701904 235.093 1 temp/bld_plt1_07_1440_1.mzML515 1 CCMSLIB00005464123 681 ccms_peak/raw_data/skin_08_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705607 238795.0 107.57 79.9787 4 0.0135193 169.05 1 temp/skin_08_1440_FH.mzML681 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010130060 1822 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705603 89768.1 279.024 0.213302 7 6.10352e-05 286.144 1 temp/skin_01_480_OF.mzML1822 1 piperine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 286.144 285.137 1.0 O=C(/C=C/C=C/c1cc2c(cc1)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+""" MXXWOMGUGJBKIW-YPCIICBESA-N 3.0 Positive MCE-DRUG 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010130060 CCMSLIB00003135932 961 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705581 121217.0 150.628 3.91676 5 0.000717163 183.102 1 temp/skin_08_60_UB.mzML961 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645104 1843 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.70558 67033.5 286.584 3.92807 6 0.00115967 295.227 1 temp/skin_08_120_OF.mzML1843 1 CCMSLIB00003134570 606 ccms_peak/raw_data/skin_07_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705579 111228.0 94.7565 24.2152 4 0.0039978 165.091 1 temp/skin_07_360_FH.mzML606 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005738623 2480 ccms_peak/raw_data/bld_plt1_05_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70557 21772.9 394.934 0.0 4 0.0 279.232 1 temp/bld_plt1_05_60_1.mzML2480 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000567923 1893 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70557 115819.0 291.566 2.17016 8 0.000610352 281.248 1 temp/skin_09_600_OF.mzML1893 1 MoNA:790553 Linoleic acid LC-ESI-QFT LC-ESI-QFT isolated MoNA MoNA [M+H]+ 281.247 0.0 1.0 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 3.0 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:CCMSLIB00000567923 CCMSLIB00013647180 1598 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705562 27273.7 248.234 0.520403 6 0.000152588 293.211 1 temp/skin_09_1440_FH.mzML1598 1 CCMSLIB00006366743 358 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705549 20114.5 54.8457 13.5242 2 0.00393677 291.086 1 temp/skin_10_1440_UB.mzML358 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00003134570 595 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705513 87813.6 91.294 24.4 4 0.00402832 165.091 1 temp/skin_09_720_OF.mzML595 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005464123 610 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705513 163293.0 97.2727 79.7079 4 0.0134735 169.049 1 temp/skin_01_0_UB.mzML610 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013648796 1876 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705513 36380.9 294.198 0.62022 7 0.000183105 295.227 1 temp/skin_01_90_OF.mzML1876 1 CCMSLIB00013643287 1359 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705459 42883.9 211.568 73.2201 2 0.019928 272.185 1 temp/skin_09_1440_FH.mzML1359 1 CCMSLIB00013642885 1354 ccms_peak/raw_data/skin_07_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705435 477559.0 210.992 7.29185 6 0.00216675 297.149 1 temp/skin_07_600_FH.mzML1354 1 CCMSLIB00013651150 163 ccms_peak/raw_data/skin_10_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.70542 86332.2 23.5529 2.5533 3 0.000549316 215.139 1 temp/skin_10_480_UB.mzML163 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00005436240 114 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705417 84861.8 16.7625 2.25682 2 0.000823975 365.106 1 temp/skin_07_720_UB.mzML114 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010108593 269 ccms_peak/raw_data/bld_plt2_09_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705402 75446.0 41.3888 3.39929 3 0.000564575 166.087 1 temp/bld_plt2_09_0_1.mzML269 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013643526 157 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705397 94083.2 23.1868 1.63128 4 0.000350952 215.139 1 temp/skin_04_360_FH.mzML157 1 CCMSLIB00006679126 1173 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705396 151375.0 183.003 0.184853 3 3.05176e-05 165.091 1 temp/skin_09_600_UB.mzML1173 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00003136870 2608 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705389 37068.4 415.281 1.07736 7 0.000305176 283.263 1 temp/bld_plt1_05_240_1.mzML2608 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006675448 352 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705357 27569.7 53.8173 0.447486 2 0.000183105 409.187 1 temp/bld_plt1_11_120_1.mzML352 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00003138424 2007 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705354 39180.6 314.413 29.3852 3 0.00894165 304.3 1 temp/skin_01_90_OF.mzML2007 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00003138966 1756 ccms_peak/raw_data/skin_08_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705342 90743.6 273.542 2.31867 5 0.000396729 171.102 1 temp/skin_08_120_UB.mzML1756 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003134570 650 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705312 74892.6 102.22 23.1061 4 0.0038147 165.091 1 temp/skin_07_600_OF.mzML650 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005731255 1910 ccms_peak/raw_data/skin_11_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705301 62708.5 292.286 2.17016 6 0.000610352 281.248 1 temp/skin_11_600_UB.mzML1910 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00003135932 1124 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705223 121560.0 177.075 2.66673 5 0.000488281 183.101 1 temp/skin_07_60_FH.mzML1124 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884958 191 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705215 77610.1 28.4431 85.5091 4 0.0156555 183.102 1 temp/skin_01_120_FH.mzML191 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003135932 966 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705212 230733.0 148.498 3.58342 5 0.000656128 183.102 1 temp/skin_11_360_UB.mzML966 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135259 2756 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705211 29792.6 430.75 6.7547 2 0.00141907 210.087 1 temp/skin_02_360_OF.mzML2756 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005464034 154 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705168 43053.4 22.6281 2.00698 5 0.000305176 152.057 1 temp/skin_09_600_FH.mzML154 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00013654436 2215 ccms_peak/raw_data/skin_05_720_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705155 61780.1 347.795 42.7022 3 0.0141907 332.331 1 temp/skin_05_720_FH.mzML2215 1 CCMSLIB00013646117 1975 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705136 39058.7 301.126 1.97754 7 0.000579834 293.211 1 temp/skin_07_360_UB.mzML1975 1 CCMSLIB00003134570 520 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705133 74701.6 80.7661 24.3076 4 0.00401306 165.091 1 temp/skin_09_600_OF.mzML520 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010114338 2661 ccms_peak/raw_data/skin_04_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705131 21309.1 413.315 2.76122 6 0.000732422 265.252 1 temp/skin_04_240_OF.mzML2661 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013654436 2261 ccms_peak/raw_data/skin_02_240_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705131 76632.8 349.594 43.1614 3 0.0143433 332.331 1 temp/skin_02_240_OF.mzML2261 1 CCMSLIB00003135932 870 ccms_peak/raw_data/skin_09_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705125 80184.1 136.938 2.41673 5 0.000442505 183.101 1 temp/skin_09_30_UB.mzML870 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679960 2512 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705118 54526.5 391.768 0.969623 8 0.000274658 283.263 1 temp/skin_05_240_FH.mzML2512 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00006675448 372 ccms_peak/raw_data/bld_plt1_07_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7051 41704.0 57.2881 0.0 3 0.0 409.187 1 temp/bld_plt1_07_1440_1.mzML372 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00003134570 530 ccms_peak/raw_data/skin_09_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705091 92974.2 80.644 23.0137 4 0.00379944 165.091 1 temp/skin_09_360_FH.mzML530 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00000221719 99 ccms_peak/raw_data/bld_plt2_05_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705089 449648.0 14.6336 0.0 3 0.0 156.077 1 temp/bld_plt2_05_30_1.mzML99 1 Massbank:PB000422 Histidine|2-amino-3-(3H-imidazol-4-yl)propanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 156.077 0.0 1.0 C1=C(NC=N1)CC(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) 3.0 Positive MASSBANK 156.077 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H9N3O2 HNDVDQJCIGZPNO-UHFFFAOYSA-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:CCMSLIB00000221719 CCMSLIB00003135932 1145 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705065 172516.0 176.828 4.16677 5 0.000762939 183.102 1 temp/skin_09_120_FH.mzML1145 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651275 1562 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.70506 57922.1 237.318 2.35889 4 0.000427246 181.122 1 temp/skin_03_90_FH.mzML1562 1 CCMSLIB00003135932 1780 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705048 37739.9 271.523 4.66678 5 0.000854492 183.102 1 temp/skin_09_30_FH.mzML1780 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1309 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705043 236831.0 200.482 12.037 3 0.00360107 299.164 1 temp/skin_03_90_OF.mzML1309 1 CCMSLIB00013643526 174 ccms_peak/raw_data/skin_10_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705039 46820.1 26.1255 2.12775 4 0.000457764 215.139 1 temp/skin_10_720_OF.mzML174 1 CCMSLIB00006679126 1191 ccms_peak/raw_data/skin_04_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70503 157350.0 183.896 0.0924265 3 1.52588e-05 165.091 1 temp/skin_04_1440_UB.mzML1191 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00013651299 1886 ccms_peak/raw_data/skin_blank_26.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.705016 114616.0 281.461 0.132607 3 6.10352e-05 460.27 1 temp/skin_blank_26.mzML1886 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00003134570 640 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.705008 101292.0 97.1666 23.2909 4 0.00384521 165.091 1 temp/skin_07_360_UB.mzML640 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013647191 1819 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704994 41496.1 278.28 0.624484 7 0.000183105 293.211 1 temp/skin_11_60_UB.mzML1819 1 CCMSLIB00005436253 1272 ccms_peak/raw_data/skin_05_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704973 214231.0 196.174 0.0 5 0.0 153.091 1 temp/skin_05_90_FH.mzML1272 1 AZELATE ESI Orbitrap Commercial Dorrestein Fernando Vargas M-2H2O+H 153.091 188.105 1.0 123-99-9 na OC(=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)""" 1.0 Positive GNPS-LIBRARY 153.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005436253 CCMSLIB00000209584 963 ccms_peak/raw_data/skin_01_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704971 82733.9 151.374 0.975099 5 0.000167847 172.133 1 temp/skin_01_30_UB.mzML963 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00003135932 1831 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704969 42628.4 285.462 3.91676 5 0.000717163 183.102 1 temp/skin_01_0_OF.mzML1831 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 596 ccms_peak/raw_data/skin_03_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704942 143670.0 92.7958 23.8455 4 0.00393677 165.091 1 temp/skin_03_240_FH.mzML596 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013650598 1684 ccms_peak/raw_data/skin_02_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704938 34491.0 261.385 0.551971 7 0.00012207 221.154 1 temp/skin_02_720_OF.mzML1684 1 CCMSLIB00013650598 2344 ccms_peak/raw_data/bld_plt1_04_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704925 36686.1 373.153 1.17294 5 0.000259399 221.154 1 temp/bld_plt1_04_600_1.mzML2344 1 CCMSLIB00005436240 113 ccms_peak/raw_data/skin_11_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704891 87340.6 16.7367 1.92247 2 0.000701904 365.106 1 temp/skin_11_60_UB.mzML113 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013649139 1795 ccms_peak/raw_data/skin_04_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704888 93201.2 275.007 0.660844 8 0.000213623 323.258 1 temp/skin_04_0_UB.mzML1795 1 CCMSLIB00000209584 1719 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704869 65527.7 262.308 1.68426 5 0.000289917 172.133 1 temp/skin_05_600_UB.mzML1719 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00010118559 1248 ccms_peak/raw_data/skin_02_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704867 119817.0 194.792 3.21046 5 0.000549316 171.101 1 temp/skin_02_60_OF.mzML1248 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00005738636 189 ccms_peak/raw_data/bld_plt2_05_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704866 18959.8 28.5073 0.0 3 0.0 220.118 1 temp/bld_plt2_05_360_1.mzML189 1 Massbank:RP012301 Pantothenic acid|D-pantothenic acid|3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid ESI qTof Isolated Massbank Massbank M+H 220.118 0.0 1.0 61-67-6 CC(C)(CO)C(O)C(=O)NCCC(O)=O 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) 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00005738636 CCMSLIB00013642318 1880 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704865 36382.2 287.244 9.24712 6 0.00256348 277.216 1 temp/skin_05_90_UB.mzML1880 1 CCMSLIB00013647776 1891 ccms_peak/raw_data/bld_plt2_04_120_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.70486 33312.9 295.357 3.32196 6 0.000854492 257.227 1 temp/bld_plt2_04_120_1.mzML1891 1 CCMSLIB00013643520 1305 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704843 102212.0 199.949 11.1189 3 0.00332642 299.165 1 temp/skin_08_360_FH.mzML1305 1 CCMSLIB00006679126 1178 ccms_peak/raw_data/skin_09_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704842 114581.0 182.385 0.462133 3 7.62939e-05 165.091 1 temp/skin_09_600_OF.mzML1178 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00006673974 981 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704788 523251.0 151.383 3.47802 5 0.000595093 171.102 1 temp/skin_09_720_UB.mzML981 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00013651299 1836 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704779 122331.0 284.846 0.265215 3 0.00012207 460.27 1 temp/bld_plt1_trep_10_120_T2.mzML1836 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00005884958 960 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70473 156271.0 150.883 85.0924 4 0.0155792 183.102 1 temp/skin_04_30_OF.mzML960 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00006118423 710 ccms_peak/raw_data/skin_09_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704723 220316.0 108.902 80.5204 3 0.0136108 169.05 1 temp/skin_09_30_FH.mzML710 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005738623 1811 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704716 43899.2 277.274 0.98362 4 0.000274658 279.232 1 temp/skin_04_600_OF.mzML1811 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013651272 2061 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704702 29395.0 318.026 0.238139 3 6.10352e-05 256.3 1 temp/skin_10_120_FH.mzML2061 1 CCMSLIB00003135932 1323 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704692 82846.9 208.301 2.5834 5 0.000473022 183.101 1 temp/skin_08_0_OF.mzML1323 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 516 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704683 89307.4 79.3037 23.0137 4 0.00379944 165.091 1 temp/skin_10_720_UB.mzML516 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005464123 624 ccms_peak/raw_data/skin_03_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704681 331739.0 94.7303 79.9787 4 0.0135193 169.05 1 temp/skin_03_90_UB.mzML624 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00005884957 262 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70467 115372.0 39.096 77.6749 5 0.0142212 183.1 1 temp/skin_11_120_OF.mzML262 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00005464198 271 ccms_peak/raw_data/skin_05_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70467 63038.2 40.7511 75.3366 5 0.0136414 181.086 1 temp/skin_05_480_UB.mzML271 1 THEOBROMINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 181.072 180.065 1.0 83-67-0 CN1C=NC2=C1C(=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)""" 1.0 Positive GNPS-MSMLS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464198 CCMSLIB00003136870 2455 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704658 41799.5 375.426 0.646415 7 0.000183105 283.263 1 temp/skin_11_90_OF.mzML2455 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00013645927 1902 ccms_peak/raw_data/skin_02_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704656 47369.8 294.034 0.20674 6 6.10352e-05 295.227 1 temp/skin_02_600_UB.mzML1902 1 CCMSLIB00006366412 309 ccms_peak/raw_data/skin_07_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704646 33355.6 46.5564 13.0 3 0.00378418 291.086 1 temp/skin_07_120_UB.mzML309 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00005435780 394 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704633 26337.4 61.3159 2.80885 3 0.00088501 315.08 1 temp/bld_plt1_01_60_1.mzML394 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00010148019 1908 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70462 122783.0 294.237 1.01627 6 0.000305176 300.29 1 temp/skin_07_720_UB.mzML1908 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148019 CCMSLIB00005435780 226 ccms_peak/raw_data/bld_plt2_10_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704616 45320.7 34.0212 3.77742 3 0.00119019 315.08 1 temp/bld_plt2_10_720_1.mzML226 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00003135932 1788 ccms_peak/raw_data/skin_08_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704585 44990.9 276.901 4.08343 5 0.000747681 183.102 1 temp/skin_08_240_FH.mzML1788 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136493 225 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704556 28505.5 33.4691 1.11033 5 0.000228882 206.139 1 temp/skin_08_600_FH.mzML225 1 Spectral Match to Dexpanthenol from NIST14 ESI qTof Isolated Data from System Wide MS course Data deposited by daniel M+H 206.139 205.131 1.0 81130 CC(C)(CO)[C@H](C(=O)NCCCO)O InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m0/s1 3.0 Positive GNPS-NIST14-MATCHES 206.139 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H19NO4 SNPLKNRPJHDVJA-ZETCQYMHSA-N SNPLKNRPJHDVJA Organic oxygen compounds Organooxygen compounds Alcohols and polyols Fatty amides N-acyl amines Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136493 CCMSLIB00013648614 1671 ccms_peak/raw_data/skin_11_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704552 98520.0 255.246 1.87345 7 0.000549316 293.211 1 temp/skin_11_600_FH.mzML1671 1 CCMSLIB00013645927 1918 ccms_peak/raw_data/skin_03_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704546 77869.4 294.405 0.620219 7 0.000183105 295.227 1 temp/skin_03_720_UB.mzML1918 1 CCMSLIB00000223091 525 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704541 22548.3 82.2384 2.20164 3 0.000640869 291.086 1 temp/skin_10_0_OF.mzML525 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003134570 571 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704499 59580.2 89.782 22.7364 4 0.00375366 165.091 1 temp/skin_07_90_FH.mzML571 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013654502 520 ccms_peak/raw_data/bld_plt1_01_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704484 25284.3 80.8338 2.85585 4 0.000671387 235.093 1 temp/bld_plt1_01_60_1.mzML520 1 CCMSLIB00013655151 314 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704481 30445.1 48.6003 2.40151 5 0.000564575 235.093 1 temp/bld_plt2_11_60_1.mzML314 1 CCMSLIB00013655185 963 ccms_peak/raw_data/bld_plt2_05_0_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704461 41432.2 147.078 3.22961 6 0.00088501 274.031 1 temp/bld_plt2_05_0_1.mzML963 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00005768507 904 ccms_peak/raw_data/skin_07_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704427 83906.7 137.881 5.7122 4 0.00161743 283.152 1 temp/skin_07_360_UB.mzML904 1 Massbank:NA000812 Artemisinin ESI Hybrid FT Isolated Massbank Massbank M+H 283.154 0.0 1.0 C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 3.0 Positive MASSBANK 283.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22O5 BLUAFEHZUWYNDE-NNWCWBAJSA-N BLUAFEHZUWYNDE Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Arteminisin Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768507 CCMSLIB00006679126 1161 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704422 125020.0 183.441 0.554559 3 9.15527e-05 165.091 1 temp/skin_08_0_OF.mzML1161 1 ISOEUGENOL ESI Orbitrap isolated MoNA MoNA:MoNA038797 M+H 165.091 0.0 1.0 C/C=C/C1=CC=C(C(=C1)OC)O """InChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3-7,11H,1-2H3/b4-3+""" 3.0 positive MONA 165.091 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H12O2 BJIOGJUNALELMI-ONEGZZNKSA-N BJIOGJUNALELMI Benzenoids Phenols Methoxyphenols Phenylpropanoids (C6-C3) Cinnamic acids and derivatives Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679126 CCMSLIB00010145118 1831 ccms_peak/raw_data/bld_plt1_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704384 38432.2 288.071 0.624725 2 0.000183105 293.098 1 temp/bld_plt1_trep_09_120_T3.mzML1831 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00005774649 2219 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704381 63821.4 341.123 0.781972 2 0.000213623 273.185 1 temp/skin_03_240_OF.mzML2219 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00005463897 1862 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70438 46187.5 292.121 0.427083 10 0.000152588 357.279 1 temp/bld_plt2_08_1440_1.mzML1862 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00005767870 1801 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704376 39358.4 276.845 1.49312 3 0.000427246 286.144 1 temp/skin_07_240_UB.mzML1801 1 Massbank: Piperine|(2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one ESI Hybrid FT Isolated Massbank Massbank M+H 286.144 0.0 1.0 94-62-2 O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 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+ 3.0 Positive MASSBANK 286.144 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C17H19NO3 MXXWOMGUGJBKIW-YPCIICBESA-N MXXWOMGUGJBKIW Lysine alkaloids Piperidine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005767870 CCMSLIB00000567955 2074 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704376 22453.2 326.148 3.58077 5 0.00100708 281.248 1 temp/bld_plt2_02_120_1.mzML2074 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00003136870 2474 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704352 80662.8 383.514 0.107736 8 3.05176e-05 283.263 1 temp/skin_05_30_FH.mzML2474 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003134570 573 ccms_peak/raw_data/skin_07_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704351 97278.7 89.3184 23.3833 4 0.00386047 165.091 1 temp/skin_07_720_UB.mzML573 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010133245 137 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704345 23015.4 20.7064 0.129796 3 3.05176e-05 235.119 1 temp/derm_000092379.mzML137 1 Cyclo(-His-Pro) ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 235.119 234.112 1.0 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 3.0 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:CCMSLIB00010133245 CCMSLIB00006673974 972 ccms_peak/raw_data/skin_02_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704334 148929.0 151.75 2.2295 6 0.00038147 171.101 1 temp/skin_02_90_UB.mzML972 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_08_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704309 113634.0 16.1229 1.25379 2 0.000457764 365.105 1 temp/skin_08_1440_OF.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005884958 354 ccms_peak/raw_data/skin_11_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704307 106275.0 54.5683 73.0078 4 0.0133667 183.099 1 temp/skin_11_90_UB.mzML354 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003135932 1845 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704276 46156.0 286.055 3.66676 5 0.000671387 183.102 1 temp/skin_02_120_OF.mzML1845 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013643520 1295 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704276 113483.0 199.913 12.037 2 0.00360107 299.164 1 temp/skin_08_600_FH.mzML1295 1 CCMSLIB00005435513 1452 ccms_peak/raw_data/derm_000092417.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704222 115799.0 223.776 0.98166 12 0.000457764 466.316 1 temp/derm_000092417.mzML1452 1 glycocholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M+H 466.316 465.309 1.0 475-31-0 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 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?/m0/s1 1.0 Positive BILELIB19 466.316 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005435513 CCMSLIB00003134570 597 ccms_peak/raw_data/skin_05_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704217 95514.2 92.3598 24.3076 4 0.00401306 165.091 1 temp/skin_05_1440_UB.mzML597 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013651299 1858 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704212 135781.0 283.384 0.198911 3 9.15527e-05 460.27 1 temp/skin_09_90_OF_20200811221253.mzML1858 1 related spectra of 'latanoprost (Delta Mass:44.99)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 460.27 0.0 1.0 3.0 Positive PRIVATE-USER 460.27 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651299 CCMSLIB00006118423 660 ccms_peak/raw_data/skin_02_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704206 235825.0 104.565 80.8814 2 0.0136719 169.05 1 temp/skin_02_120_OF.mzML660 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00006363238 758 ccms_peak/raw_data/skin_08_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704193 37399.8 120.363 11.4975 2 0.00224304 195.088 1 temp/skin_08_480_OF.mzML758 1 Caffeine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 195.09 194.08 1.0 O=C1C2=C(N=CN2C)N(C(=O)N1C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1.0 Positive BMDMS-NP 195.09 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:CCMSLIB00006363238 CCMSLIB00005738688 1782 ccms_peak/raw_data/skin_07_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704188 23631.0 277.125 0.546456 5 0.000152588 279.232 1 temp/skin_07_90_OF.mzML1782 1 Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1.0 463-40-1 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- 3.0 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:CCMSLIB00005738688 CCMSLIB00003135932 1573 ccms_peak/raw_data/skin_01_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704186 55961.0 243.585 4.08343 5 0.000747681 183.102 1 temp/skin_01_120_FH.mzML1573 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464206 307 ccms_peak/raw_data/bld_plt2_trep_09_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70418 39906.1 47.3178 1.17977 3 0.000213623 181.072 1 temp/bld_plt2_trep_09_120_T2.mzML307 1 THEOPHYLLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 181.072 180.065 1.0 58-55-9 CN1C2=C(NC=N2)C(=O)N(C)C1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 1.0 Positive GNPS-MSMLS 181.072 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464206 CCMSLIB00013643520 1285 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704174 154188.0 199.56 11.935 3 0.00357056 299.164 1 temp/skin_02_60_UB.mzML1285 1 CCMSLIB00006367396 489 ccms_peak/raw_data/skin_09_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704143 35828.0 76.1269 11.8468 3 0.00344849 291.087 1 temp/skin_09_120_FH.mzML489 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006367396 CCMSLIB00013643343 1506 ccms_peak/raw_data/skin_09_720_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704137 22020.7 230.486 2.86223 5 0.000793457 277.216 1 temp/skin_09_720_OF.mzML1506 1 CCMSLIB00003135932 841 ccms_peak/raw_data/skin_10_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704118 162485.0 131.546 3.50009 5 0.000640869 183.102 1 temp/skin_10_480_FH.mzML841 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 710 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704102 439108.0 107.461 80.7009 4 0.0136414 169.05 1 temp/skin_11_0_FH.mzML710 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135259 2447 ccms_peak/raw_data/bld_plt1_11_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704099 31293.5 388.486 6.60944 2 0.00138855 210.087 1 temp/bld_plt1_11_1440_1.mzML2447 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005436240 110 ccms_peak/raw_data/skin_01_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704094 80883.1 16.3622 0.668686 2 0.000244141 365.105 1 temp/skin_01_90_FH.mzML110 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135932 1869 ccms_peak/raw_data/skin_03_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70409 90368.0 286.014 3.91676 5 0.000717163 183.102 1 temp/skin_03_90_OF.mzML1869 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013651864 1470 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.704076 30761.4 228.387 2.09164 7 0.000579834 277.216 1 temp/skin_09_600_UB.mzML1470 1 related spectra of 'alprostadil (Delta Mass:-60.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 277.216 0.0 1.0 3.0 Positive PRIVATE-USER 277.216 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651864 CCMSLIB00013642885 1360 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.70405 206103.0 211.209 6.05942 5 0.00180054 297.148 1 temp/skin_10_60_OF.mzML1360 1 CCMSLIB00006675448 368 ccms_peak/raw_data/bld_plt1_01_0_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704033 44441.8 57.8662 0.522067 3 0.000213623 409.187 1 temp/bld_plt1_01_0_1.mzML368 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00003135932 1774 ccms_peak/raw_data/skin_04_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704033 46744.4 273.023 3.66676 5 0.000671387 183.102 1 temp/skin_04_240_UB.mzML1774 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003136765 2650 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704018 26801.6 415.496 0.969623 7 0.000274658 283.263 1 temp/skin_02_90_FH.mzML2650 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00003135259 2993 ccms_peak/raw_data/skin_blank_14.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.704017 33339.4 445.824 6.97259 2 0.00146484 210.087 1 temp/skin_blank_14.mzML2993 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005774649 2213 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703999 43242.3 340.124 0.558551 2 0.000152588 273.185 1 temp/skin_10_480_OF.mzML2213 1 Massbank:AU279702 17-beta-Estradiol|Estradiol|(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol ESI qTof Isolated Massbank Massbank M+H 273.185 0.0 1.0 50-28-2 C[C@]12CC[C@H]3[C@@H](CCC4=CC(O)=CC=C34)[C@@H]1CC[C@@H]2O 1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 3.0 Positive MASSBANK 273.185 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H24O2 VOXZDWNPVJITMN-ZBRFXRBCSA-N VOXZDWNPVJITMN Lipids and lipid-like molecules Steroids and steroid derivatives Estrane steroids Steroids Estrane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005774649 CCMSLIB00003134570 581 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703971 53275.4 91.7569 23.3833 4 0.00386047 165.091 1 temp/skin_01_480_UB.mzML581 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013646089 1451 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.703963 79786.4 228.087 0.51685 7 0.000152588 295.227 1 temp/skin_02_30_OF.mzML1451 1 CCMSLIB00006118423 706 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70395 398679.0 108.191 80.5204 2 0.0136108 169.05 1 temp/skin_11_120_FH.mzML706 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003137539 1207 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703943 317925.0 184.818 11.5497 3 0.00357056 309.144 1 temp/skin_09_480_FH.mzML1207 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00003134570 603 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703932 125407.0 92.7407 23.2909 4 0.00384521 165.091 1 temp/skin_03_90_FH.mzML603 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005738623 2856 ccms_peak/raw_data/bld_plt2_09_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703872 29916.0 457.206 0.874329 4 0.000244141 279.232 1 temp/bld_plt2_09_480_1.mzML2856 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005768817 1529 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703866 17650.9 237.759 0.215555 4 6.10352e-05 283.154 1 temp/skin_01_720_UB.mzML1529 1 Massbank:NA001321 Artemisinin ESI Hybrid FT Isolated Massbank Massbank M+H 283.154 0.0 1.0 C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 3.0 Positive MASSBANK 283.154 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H22O5 BLUAFEHZUWYNDE-NNWCWBAJSA-N BLUAFEHZUWYNDE Lipids and lipid-like molecules Prenol lipids Terpene lactones Sesquiterpenoids Arteminisin Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005768817 CCMSLIB00006366247 339 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70386 22787.7 51.2922 12.5807 3 0.00366211 291.086 1 temp/skin_10_720_UB.mzML339 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366247 CCMSLIB00010108593 302 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703858 104369.0 47.1189 1.92933 3 0.000320435 166.086 1 temp/bld_plt2_08_360_1.mzML302 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00010149160 2129 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703849 43267.0 331.694 5.79382 4 0.003479 600.472 1 temp/skin_10_60_UB.mzML2129 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00003138966 1580 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703822 89320.6 243.515 3.12128 5 0.000534058 171.101 1 temp/skin_01_120_OF.mzML1580 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00000578056 2209 ccms_peak/raw_data/diphen_calcurve_blk_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703809 29535.9 338.421 79.3248 4 0.0129395 163.133 1 temp/diphen_calcurve_blk_1.mzML2209 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00005435812 753 ccms_peak/raw_data/bld_plt2_trep_10_120_T1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703804 16799.5 115.362 4.84935 2 0.000946045 195.088 1 temp/bld_plt2_trep_10_120_T1.mzML753 1 Caffeine LC-ESI qTof Isolated Le Pogam Turpin M+H 195.087 194.08 1.0 95789-13-2 CN1C=NC2=C1C(=O)N(C(=O)N2C)C 1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 3.0 Positive GNPS-LIBRARY 195.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze Food:Other[Sample Type Detected] C8H10N4O2 RYYVLZVUVIJVGH-UHFFFAOYSA-N RYYVLZVUVIJVGH Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435812 CCMSLIB00005738575 2304 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703797 32445.8 364.179 1.73613 4 0.000488281 281.247 1 temp/skin_08_90_FH.mzML2304 1 Massbank:RP029503 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI qTof Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005738575 CCMSLIB00004680092 1224 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703794 76741.9 191.566 3.17744 2 0.00137329 432.202 1 temp/bld_plt1_11_600_1.mzML1224 1 Diphenhydramine-N-glucuronide LC-ESI qTof Lysate Pieter Dorrestein Alan Jarmusch M+H 432.201 0.0 1.0 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 3.0 Positive GNPS-LIBRARY 432.201 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze OAIGZXXQYIJBLR-VAUIJEFBSA-O OAIGZXXQYIJBLR Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00004680092 CCMSLIB00005464123 591 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70378 279247.0 90.8894 80.9717 5 0.0136871 169.05 1 temp/skin_05_600_OF.mzML591 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013643520 1168 ccms_peak/raw_data/skin_10_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.703777 186921.0 181.953 12.853 3 0.00384521 299.164 1 temp/skin_10_1440_FH.mzML1168 1 CCMSLIB00006674155 1558 ccms_peak/raw_data/bld_plt2_03_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703751 32794.4 242.861 1.01391 2 0.000396729 391.284 1 temp/bld_plt2_03_1440_1.mzML1558 1 CholicAcid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 391.284 408.288 1.0 81-25-4 221493.0 CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(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 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 391.284 UPDATE-SINGLE-ANNOTATED-GOLD Gold C24H40O5 BHQCQFFYRZLCQQ-UHFFFAOYSA-N BHQCQFFYRZLCQQ Lipids and lipid-like molecules Steroids and steroid derivatives Bile acids, alcohols and derivatives Steroids Cholane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006674155 CCMSLIB00003135259 2694 ccms_peak/raw_data/bld_plt2_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703745 38659.9 421.923 7.84417 2 0.00164795 210.088 1 temp/bld_plt2_trep_10_120_T2.mzML2694 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00005884958 302 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703709 90542.8 46.7032 72.6744 4 0.0133057 183.099 1 temp/skin_05_30_FH.mzML302 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00006118423 692 ccms_peak/raw_data/skin_04_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703694 329216.0 110.692 79.7982 2 0.0134888 169.049 1 temp/skin_04_0_OF.mzML692 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00010139965 1509 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703686 51923.5 237.656 0.328653 7 0.000152588 464.283 1 temp/bld_plt1_10_360_1.mzML1509 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 464.283 499.297 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" BHTRKEVKTKCXOH-LBSADWJPSA-N 3.0 Positive MCE-DRUG 464.283 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:CCMSLIB00010139965 CCMSLIB00005884957 352 ccms_peak/raw_data/skin_04_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703668 112179.0 53.9454 72.9244 5 0.0133514 183.099 1 temp/skin_04_480_FH.mzML352 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003134570 572 ccms_peak/raw_data/skin_07_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703666 52784.8 90.7364 24.4924 4 0.00404358 165.091 1 temp/skin_07_30_UB.mzML572 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010132844 1679 ccms_peak/raw_data/derm_000092426.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70366 80436.8 257.471 0.515624 9 0.000213623 414.3 1 temp/derm_000092426.mzML1679 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00003135932 1624 ccms_peak/raw_data/skin_10_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703648 98863.2 253.239 3.58342 5 0.000656128 183.102 1 temp/skin_10_360_UB.mzML1624 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013646104 2058 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.703618 43280.1 317.567 13.7186 8 0.00424194 309.206 1 temp/skin_10_120_FH.mzML2058 1 CCMSLIB00010112940 2651 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703601 36604.0 408.23 7.89311 7 0.00178528 226.18 1 temp/skin_03_30_UB.mzML2651 1 VITAMIN K1 CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+2H] 226.182 0.0 1.0 CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C """InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+""" 3.0 Positive BERKELEY-LAB 226.182 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C31H46O2 MBWXNTAXLNYFJB-UHFFFAOYSA-N MBWXNTAXLNYFJB Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Meroterpenoids Prenyl quinone meroterpenoids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010112940 CCMSLIB00005436253 1251 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70357 89166.1 196.396 0.0996714 5 1.52588e-05 153.091 1 temp/skin_01_90_OF.mzML1251 1 AZELATE ESI Orbitrap Commercial Dorrestein Fernando Vargas M-2H2O+H 153.091 188.105 1.0 123-99-9 na OC(=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)""" 1.0 Positive GNPS-LIBRARY 153.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005436253 CCMSLIB00013651150 161 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.703554 165664.0 23.9291 1.34758 3 0.000289917 215.139 1 temp/skin_07_120_OF.mzML161 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00013655185 978 ccms_peak/raw_data/skin_blank_18.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.703528 40542.1 144.669 2.11595 6 0.000579834 274.031 1 temp/skin_blank_18.mzML978 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00013651149 1906 ccms_peak/raw_data/skin_09_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.703523 33886.8 294.005 2.27413 6 0.000671387 295.227 1 temp/skin_09_480_FH.mzML1906 1 CCMSLIB00003134570 600 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703515 88268.4 93.6141 23.5682 4 0.00389099 165.091 1 temp/skin_10_240_FH.mzML600 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005883946 445 ccms_peak/raw_data/skin_07_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70351 28756.1 68.695 64.3542 3 0.0131989 205.084 1 temp/skin_07_720_FH.mzML445 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003135932 1348 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703496 93317.2 207.688 3.75009 5 0.000686646 183.102 1 temp/skin_04_720_UB.mzML1348 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000221217 501 ccms_peak/raw_data/skin_01_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703475 34348.0 78.9268 1.0484 3 0.000305176 291.087 1 temp/skin_01_1440_UB.mzML501 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00013655185 973 ccms_peak/raw_data/derm_000092447.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.703473 35737.3 146.3 2.00459 5 0.000549316 274.031 1 temp/derm_000092447.mzML973 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003134570 549 ccms_peak/raw_data/skin_02_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703473 49408.9 86.2719 23.8455 4 0.00393677 165.091 1 temp/skin_02_0_FH.mzML549 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005464123 662 ccms_peak/raw_data/skin_04_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703467 264550.0 105.943 80.4301 4 0.0135956 169.05 1 temp/skin_04_60_OF.mzML662 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00010145118 90 ccms_peak/raw_data/bld_plt1_02_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703462 57585.8 13.5453 0.832966 2 0.000244141 293.098 1 temp/bld_plt1_02_480_1.mzML90 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003136870 2476 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703442 49384.8 392.836 0.323208 7 9.15527e-05 283.263 1 temp/skin_08_90_FH.mzML2476 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 1118 ccms_peak/raw_data/skin_08_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703442 182566.0 177.146 2.25005 5 0.000411987 183.101 1 temp/skin_08_90_FH.mzML1118 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000424785 294 ccms_peak/raw_data/bld_plt2_02_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70341 34907.1 45.6937 7.16292 2 0.001297 181.072 1 temp/bld_plt2_02_360_1.mzML294 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00003135294 1765 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703409 69201.2 273.037 3.92392 6 0.000671387 171.102 1 temp/skin_08_480_UB.mzML1765 1 Spectral Match to Azelaic acid from NIST14 ESI qTof Isolated Data from Christopher A. Lowry Data deposited by fevargas M+H-H2O 171.101 188.105 1.0 123999 C(CCCC(=O)O)CCCC(=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) 3.0 Positive GNPS-NIST14-MATCHES 171.101 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:CCMSLIB00003135294 CCMSLIB00003135932 1773 ccms_peak/raw_data/skin_05_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703373 41144.7 273.123 3.33341 5 0.000610352 183.102 1 temp/skin_05_30_FH.mzML1773 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010143128 2561 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703371 46774.5 395.677 0.864891 4 0.000244141 282.279 1 temp/skin_11_60_FH.mzML2561 1 Laurocapram ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 282.279 281.272 1.0 CCCCCCCCCCCCN1CCCCCC1=O """InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-13-16-19-17-14-11-12-15-18(19)20/h2-17H2,1H3""" AXTGDCSMTYGJND-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 282.279 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H35NO AXTGDCSMTYGJND-UHFFFAOYSA-N AXTGDCSMTYGJND Organoheterocyclic compounds Lactams Caprolactams mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010143128 CCMSLIB00013651676 2200 ccms_peak/raw_data/bld_plt1_04_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.703351 48016.6 351.583 1.65591 5 0.000366211 221.154 1 temp/bld_plt1_04_240_1.mzML2200 1 CCMSLIB00003134570 601 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703345 52767.8 95.79 24.5849 4 0.00405884 165.091 1 temp/skin_01_0_UB.mzML601 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003139085 132 ccms_peak/raw_data/skin_09_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703343 42864.4 19.7037 4.32154 4 0.0015564 360.151 1 temp/skin_09_60_UB.mzML132 1 Spectral Match to D-(+)-Trehalose from NIST14 ESI QQQ Isolated Data from Pieter C Dorrestein Data deposited by negarg M+NH4 360.149 342.116 1.0 99207 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 3.0 Positive GNPS-NIST14-MATCHES 360.149 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:CCMSLIB00003139085 CCMSLIB00013655151 323 ccms_peak/raw_data/bld_plt2_08_09_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.703337 29212.4 50.2454 2.14189 4 0.00050354 235.092 1 temp/bld_plt2_08_09_1.mzML323 1 CCMSLIB00013642312 1883 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.703336 15080.6 292.785 14.5311 5 0.00402832 277.216 1 temp/skin_04_30_OF.mzML1883 1 CCMSLIB00013642885 1342 ccms_peak/raw_data/skin_07_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.703334 225569.0 209.953 7.18914 5 0.00213623 297.149 1 temp/skin_07_30_OF.mzML1342 1 CCMSLIB00005436240 108 ccms_peak/raw_data/skin_04_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703334 108057.0 16.1057 2.42399 2 0.00088501 365.106 1 temp/skin_04_720_OF.mzML108 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00013643520 1157 ccms_peak/raw_data/skin_07_90_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.703324 178630.0 181.576 12.139 3 0.00363159 299.164 1 temp/skin_07_90_FH.mzML1157 1 CCMSLIB00000223091 335 ccms_peak/raw_data/skin_03_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703315 36625.8 51.0578 2.83068 4 0.000823975 291.086 1 temp/skin_03_60_OF.mzML335 1 Massbank:PR100264 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 291.087 0.0 1.0 490-46-0 Oc(c3)c(O)cc(c3)C([H])(O1)C([H])(O)Cc(c(O)2)c(cc(O)c2)1 1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive MASSBANK 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000223091 CCMSLIB00003134570 541 ccms_peak/raw_data/skin_02_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703307 56354.8 84.9933 24.4 4 0.00402832 165.091 1 temp/skin_02_600_FH.mzML541 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013651275 1544 ccms_peak/raw_data/skin_09_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.703302 33904.5 240.537 2.10615 5 0.00038147 181.122 1 temp/skin_09_0_UB.mzML1544 1 CCMSLIB00005435780 216 ccms_peak/raw_data/bld_plt2_02_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703296 37155.2 33.1887 3.09942 4 0.000976562 315.08 1 temp/bld_plt2_02_720_1.mzML216 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006366743 323 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703294 15946.6 48.8275 11.9516 2 0.003479 291.087 1 temp/skin_04_720_UB.mzML323 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366743 CCMSLIB00003134570 592 ccms_peak/raw_data/skin_03_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703294 114536.0 90.685 23.9379 4 0.00395203 165.091 1 temp/skin_03_240_OF.mzML592 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013643343 1968 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.70329 26556.1 304.127 1.32103 5 0.000366211 277.216 1 temp/skin_01_60_OF.mzML1968 1 CCMSLIB00003134570 575 ccms_peak/raw_data/skin_01_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703284 53838.6 91.092 23.8455 4 0.00393677 165.091 1 temp/skin_01_0_OF.mzML575 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010133733 879 ccms_peak/raw_data/skin_02_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70326 26670.1 134.774 0.273995 2 9.15527e-05 334.14 1 temp/skin_02_1440_UB.mzML879 1 Golotimod ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 334.14 333.132 1.0 N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O """InChI=1S/C16H19N3O5/c17-11(15(21)22)5-6-14(20)19-13(16(23)24)7-9-8-18-12-4-2-1-3-10(9)12/h1-4,8,11,13,18H,5-7,17H2,(H,19,20)(H,21,22)(H,23,24)/t11-,13+/m1/s1""" CATMPQFFVNKDEY-YPMHNXCESA-N 3.0 Positive MCE-DRUG 334.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C16H19N3O5 CATMPQFFVNKDEY-YPMHNXCESA-N CATMPQFFVNKDEY Organic acids and derivatives Carboxylic acids and derivatives Amino acids, peptides, and analogues Small peptides Dipeptides Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010133733 CCMSLIB00005883946 451 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703249 31127.3 68.6631 64.6518 3 0.0132599 205.084 1 temp/skin_11_720_UB.mzML451 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00005738688 1795 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703232 41593.9 276.722 0.0 5 0.0 279.232 1 temp/skin_08_600_FH.mzML1795 1 Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1.0 463-40-1 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- 3.0 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:CCMSLIB00005738688 CCMSLIB00005738623 2234 ccms_peak/raw_data/skin_04_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703216 80009.6 344.501 0.655747 5 0.000183105 279.232 1 temp/skin_04_60_UB.mzML2234 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013646089 1974 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.703209 125321.0 315.596 0.10337 8 3.05176e-05 295.227 1 temp/bld_plt1_02_600_1.mzML1974 1 CCMSLIB00010152336 2495 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703208 70062.2 395.074 0.762172 3 0.000274658 360.363 1 temp/derm_000092385.mzML2495 1 Cetalkonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 360.362 360.362 1.0 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 3.0 Positive MCE-DRUG 360.362 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze QDYLMAYUEZBUFO-UHFFFAOYSA-N QDYLMAYUEZBUFO Benzenoids Benzene and substituted derivatives Phenylmethylamines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010152336 CCMSLIB00006679960 2441 ccms_peak/raw_data/skin_05_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70318 116009.0 377.624 0.107736 9 3.05176e-05 283.263 1 temp/skin_05_120_UB.mzML2441 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00005738623 2522 ccms_peak/raw_data/bld_plt2_03_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703177 34355.4 404.42 1.09291 4 0.000305176 279.232 1 temp/bld_plt2_03_720_1.mzML2522 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003135932 1645 ccms_peak/raw_data/skin_10_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703157 119711.0 253.751 3.66676 5 0.000671387 183.102 1 temp/skin_10_600_UB.mzML1645 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642323 1626 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.703105 14044.0 251.271 32.6944 5 0.00906372 277.217 1 temp/skin_10_240_FH.mzML1626 1 CCMSLIB00010132841 1644 ccms_peak/raw_data/bld_plt2_02_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7031 203864.0 258.166 0.0736605 11 3.05176e-05 414.3 1 temp/bld_plt2_02_30_1.mzML1644 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132841 CCMSLIB00006675448 394 ccms_peak/raw_data/bld_plt1_07_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703096 57158.2 60.5405 0.223743 3 9.15527e-05 409.187 1 temp/bld_plt1_07_120_1.mzML394 1 tryptophan ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska 2M+H 409.187 204.09 1.0 27813-82-7 6305.0 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N 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-/m0/s1 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 409.187 UPDATE-SINGLE-ANNOTATED-GOLD Gold C11H12N2O2 QIVBCDIJIAJPQS-UHFFFAOYSA-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:CCMSLIB00006675448 CCMSLIB00003138966 1561 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70309 110462.0 243.642 2.67538 5 0.000457764 171.102 1 temp/skin_08_30_FH.mzML1561 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00003135259 2892 ccms_peak/raw_data/diphen_calcurve_blk_6.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703086 37637.2 428.568 6.31891 2 0.00132751 210.087 1 temp/diphen_calcurve_blk_6.mzML2892 1 Spectral Match to 2',3'-Dideoxycytidine from NIST14 ESI Ion Trap Isolated Data from Pieter Dorrestein Data deposited by daniel M-H 210.086 211.096 1.0 7481892 C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N InChI=1S/C9H13N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1 3.0 Negative GNPS-NIST14-MATCHES 210.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H13N3O3 WREGKURFCTUGRC-POYBYMJQSA-N WREGKURFCTUGRC Nucleosides, nucleotides, and analogues Pyrimidine nucleosides Pyrimidine 2',3'-dideoxyribonucleosides Nucleosides Pyrimidine nucleos(t)ides Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135259 CCMSLIB00003135932 952 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703085 71631.1 150.219 3.00007 5 0.000549316 183.102 1 temp/skin_07_60_FH.mzML952 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118423 703 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703058 558955.0 107.168 79.8885 2 0.013504 169.049 1 temp/skin_11_720_UB.mzML703 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00005435780 198 ccms_peak/raw_data/bld_plt2_09_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703052 36974.5 30.6255 3.19628 5 0.00100708 315.08 1 temp/bld_plt2_09_240_1.mzML198 1 Ethylenediaminetetraacetic acid EDTA LC-ESI qTof Crude Dorrestein M+Na 315.079 0.0 1.0 C(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20) 3.0 Positive GNPS-LIBRARY 315.079 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005435780 CCMSLIB00006521569 246 ccms_peak/raw_data/skin_08_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.703018 39971.4 38.2137 13.1461 3 0.00238037 181.072 1 temp/skin_08_30_UB.mzML246 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00013651150 160 ccms_peak/raw_data/skin_07_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.703008 346430.0 23.383 2.48238 3 0.000534058 215.139 1 temp/skin_07_360_OF.mzML160 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00010125664 2252 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702983 65238.4 344.298 0.920407 7 0.000244141 265.253 1 temp/skin_11_240_UB.mzML2252 1 oleic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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:CCMSLIB00010125664 CCMSLIB00005883946 422 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702974 27466.6 66.0568 64.503 3 0.0132294 205.084 1 temp/skin_10_60_FH.mzML422 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00010149160 2125 ccms_peak/raw_data/skin_09_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702973 18853.9 328.834 0.711522 3 0.000427246 600.469 1 temp/skin_09_60_FH.mzML2125 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00013647183 1988 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702964 36595.8 302.725 0.980574 7 0.000305176 311.222 1 temp/skin_11_120_OF.mzML1988 1 CCMSLIB00005436253 856 ccms_peak/raw_data/derm_000092379.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702934 85776.7 133.123 0.598028 3 9.15527e-05 153.091 1 temp/derm_000092379.mzML856 1 AZELATE ESI Orbitrap Commercial Dorrestein Fernando Vargas M-2H2O+H 153.091 188.105 1.0 123-99-9 na OC(=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)""" 1.0 Positive GNPS-LIBRARY 153.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005436253 CCMSLIB00003136870 2420 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702934 99498.6 375.17 0.323208 9 9.15527e-05 283.263 1 temp/skin_02_60_UB.mzML2420 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005738623 2684 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702919 23151.0 427.691 0.437164 4 0.00012207 279.232 1 temp/bld_plt1_11_30_1.mzML2684 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 671 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702889 295133.0 105.685 79.9787 4 0.0135193 169.05 1 temp/skin_04_30_OF.mzML671 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00004694538 442 ccms_peak/raw_data/skin_02_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702887 28695.4 67.7943 64.5774 3 0.0132446 205.084 1 temp/skin_02_1440_OF.mzML442 1 TRYPTOPHAN ESI-QFT isolated MoNA MoNA:VF-NPL-QEHF003475 [M+H]+ 205.097 0.0 1.0 N[C@@H](Cc1c[nH]c2ccccc12)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-/m0/s1 3.0 positive MONA 205.097 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H12N2O2 QIVBCDIJIAJPQS-VIFPVBQESA-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:CCMSLIB00004694538 CCMSLIB00006395077 1950 ccms_peak/raw_data/bld_plt2_03_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70287 20627.7 306.974 7.45441 2 0.00234985 315.232 1 temp/bld_plt2_03_120_1.mzML1950 1 progesterone ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 315.23 314.225 1.0 O=C1C=C2CCC3C(CCC4(C)C(C(=O)C)CCC34)C2(C)CC1 InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3 1.0 Positive BMDMS-NP 315.23 UPDATE-SINGLE-ANNOTATED-GOLD Gold C21H30O2 RJKFOVLPORLFTN-UHFFFAOYSA-N RJKFOVLPORLFTN Lipids and lipid-like molecules Steroids and steroid derivatives Pregnane steroids Steroids Pregnane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006395077 CCMSLIB00006363238 753 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702858 29405.2 117.041 11.341 2 0.00221252 195.088 1 temp/skin_08_600_UB.mzML753 1 Caffeine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 195.09 194.08 1.0 O=C1C2=C(N=CN2C)N(C(=O)N1C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 1.0 Positive BMDMS-NP 195.09 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:CCMSLIB00006363238 CCMSLIB00005738623 2249 ccms_peak/raw_data/skin_11_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702857 167241.0 343.55 0.98362 6 0.000274658 279.232 1 temp/skin_11_30_UB.mzML2249 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005884958 342 ccms_peak/raw_data/skin_10_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702848 90539.7 53.4035 73.2578 4 0.0134125 183.099 1 temp/skin_10_60_UB.mzML342 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003136615 1625 ccms_peak/raw_data/derm_000092385.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702838 72042.9 253.739 0.60131 10 0.000213623 355.263 1 temp/derm_000092385.mzML1625 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 1.0 81254 3.0 Positive GNPS-NIST14-MATCHES 355.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136615 CCMSLIB00013655185 958 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702806 44734.7 146.948 2.45005 6 0.000671387 274.031 1 temp/bld_plt2_02_1440_1.mzML958 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00006118423 688 ccms_peak/raw_data/skin_02_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702788 249093.0 106.161 80.7009 2 0.0136414 169.05 1 temp/skin_02_720_UB.mzML688 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003138966 1570 ccms_peak/raw_data/skin_07_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702775 127288.0 242.74 2.58621 5 0.000442505 171.102 1 temp/skin_07_480_OF.mzML1570 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00013655185 959 ccms_peak/raw_data/bld_plt2_03_240_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702773 34035.2 146.688 3.34097 6 0.000915527 274.031 1 temp/bld_plt2_03_240_1.mzML959 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00003135932 458 ccms_peak/raw_data/skin_01_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702767 171022.0 72.4584 3.50009 4 0.000640869 183.102 1 temp/skin_01_90_OF.mzML458 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003139097 2419 ccms_peak/raw_data/skin_10_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70276 63460.5 378.295 0.794566 4 0.000244141 307.263 1 temp/skin_10_0_FH.mzML2419 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 1.0 1783842 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- 3.0 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 CCMSLIB00005726550 1075 ccms_peak/raw_data/bld_plt1_08_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702754 16047.8 167.421 1.77231 2 0.000427246 241.068 1 temp/bld_plt1_08_30_1.mzML1075 1 Massbank: Triacetin|2,3-diacetyloxypropyl acetate ESI Hybrid FT Isolated Massbank Massbank M+Na 241.068 0.0 1.0 103-27-5 CC(=O)OCC(COC(C)=O)OC(C)=O 1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3 3.0 Positive MASSBANK 241.068 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H14O6 URAYPUMNDPQOKB-UHFFFAOYSA-N URAYPUMNDPQOKB Lipids and lipid-like molecules Glycerolipids Triradylcglycerols Glycerolipids Triacylglycerols Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005726550 CCMSLIB00013642322 1877 ccms_peak/raw_data/skin_05_0_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702738 49451.0 285.987 26.5299 7 0.00735474 277.217 1 temp/skin_05_0_FH.mzML1877 1 CCMSLIB00013643343 1965 ccms_peak/raw_data/skin_09_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702719 22130.6 303.042 1.21094 5 0.000335693 277.216 1 temp/skin_09_480_UB.mzML1965 1 CCMSLIB00003136870 2426 ccms_peak/raw_data/skin_05_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702708 156901.0 377.632 0.430943 8 0.00012207 283.263 1 temp/skin_05_60_UB.mzML2426 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_07_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702688 60247.6 16.2015 1.58813 2 0.000579834 365.106 1 temp/skin_07_120_OF.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005464034 150 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702674 45570.8 22.1002 1.20419 5 0.000183105 152.057 1 temp/skin_11_240_FH.mzML150 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00010145118 91 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702667 53310.9 13.7045 0.832966 2 0.000244141 293.098 1 temp/bld_plt1_05_600_1.mzML91 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013649125 1438 ccms_peak/raw_data/skin_11_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702665 100415.0 218.814 1.3605 6 0.000366211 269.175 1 temp/skin_11_480_FH.mzML1438 1 CCMSLIB00003135932 1735 ccms_peak/raw_data/skin_05_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702657 51643.7 269.148 4.2501 5 0.000778198 183.102 1 temp/skin_05_240_FH.mzML1735 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005731255 2813 ccms_peak/raw_data/bld_plt1_11_30_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702645 19018.6 448.242 2.82121 5 0.000793457 281.248 1 temp/bld_plt1_11_30_1.mzML2813 1 Massbank:EQ331603 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005731255 CCMSLIB00013642322 1876 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702643 30913.9 287.213 27.3005 7 0.00756836 277.216 1 temp/skin_04_600_UB.mzML1876 1 CCMSLIB00003135932 2098 ccms_peak/raw_data/skin_11_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702638 44286.8 318.233 4.41677 6 0.000808716 183.102 1 temp/skin_11_30_OF.mzML2098 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464484 741 ccms_peak/raw_data/bld_plt1_05_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702635 21262.1 114.28 0.469289 2 9.15527e-05 195.088 1 temp/bld_plt1_05_1440_1.mzML741 1 CAFFEINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 195.088 194.08 1.0 58-08-2 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""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464484 CCMSLIB00013643816 1655 ccms_peak/raw_data/skin_08_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702626 48874.6 254.473 3.69051 6 0.0010376 281.154 1 temp/skin_08_720_UB.mzML1655 1 CCMSLIB00005738623 1805 ccms_peak/raw_data/skin_08_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702601 54996.2 277.521 0.109291 4 3.05176e-05 279.232 1 temp/skin_08_600_UB.mzML1805 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013643520 1273 ccms_peak/raw_data/skin_10_30_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702586 144724.0 199.499 12.853 3 0.00384521 299.164 1 temp/skin_10_30_OF.mzML1273 1 CCMSLIB00003137539 1202 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702569 344031.0 184.427 11.1548 3 0.00344849 309.145 1 temp/skin_05_600_OF.mzML1202 1 Spectral Match to Nifenazone from NIST14 LC-ESI qTof Isolated Data from Pieter Dorrestein Data deposited by mwang87 M+H 309.148 0.0 1.0 2139471 O=C(O)c1ccccc1O InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) 3.0 Positive GNPS-NIST14-MATCHES 309.148 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H6O3 YGSDEFSMJLZEOE-UHFFFAOYSA-N YGSDEFSMJLZEOE Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137539 CCMSLIB00003135932 1963 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70256 48251.7 301.004 2.8334 5 0.000518799 183.102 1 temp/skin_03_30_UB.mzML1963 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 614 ccms_peak/raw_data/skin_10_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702554 79488.0 94.5896 23.0137 4 0.00379944 165.091 1 temp/skin_10_720_UB.mzML614 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003136765 2484 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702536 47753.3 392.171 0.861887 7 0.000244141 283.263 1 temp/derm_000092421.mzML2484 1 Spectral Match to Elaidic acid from NIST14 ESI QQQ Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H 283.263 282.256 1.0 112798 CCCCCCCC/C=C/CCCCCCCC(=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+ 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00003136765 CCMSLIB00013651150 161 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702506 99397.2 23.4681 1.7022 3 0.000366211 215.139 1 temp/skin_07_30_FH.mzML161 1 related spectra of 'carbidopa (Delta Mass:-11.96)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 215.14 0.0 1.0 3.0 Positive PRIVATE-USER 215.14 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013651150 CCMSLIB00006673974 965 ccms_peak/raw_data/skin_07_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702487 192405.0 150.837 3.92392 6 0.000671387 171.102 1 temp/skin_07_30_FH.mzML965 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00003139097 2442 ccms_peak/raw_data/skin_11_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702476 31252.9 372.609 0.993207 4 0.000305176 307.263 1 temp/skin_11_360_OF.mzML2442 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 1.0 1783842 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- 3.0 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 CCMSLIB00013646220 1911 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702472 47492.9 294.053 0.10337 6 3.05176e-05 295.227 1 temp/skin_05_90_OF.mzML1911 1 CCMSLIB00010108593 296 ccms_peak/raw_data/bld_plt1_07_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702465 109464.0 45.6983 1.56184 3 0.000259399 166.086 1 temp/bld_plt1_07_600_1.mzML296 1 DL-PHENYLALANINE CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H 166.086 0.0 1.0 NC(Cc1ccccc1)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)""" 3.0 Positive BERKELEY-LAB 166.086 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H11NO2 COLNVLDHVKWLRT-UHFFFAOYSA-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:CCMSLIB00010108593 CCMSLIB00013643520 1295 ccms_peak/raw_data/skin_07_600_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702433 96667.4 201.053 10.8129 2 0.00323486 299.165 1 temp/skin_07_600_OF.mzML1295 1 CCMSLIB00013642323 1490 ccms_peak/raw_data/skin_08_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702421 35806.2 229.643 33.6851 5 0.00933838 277.216 1 temp/skin_08_600_FH.mzML1490 1 CCMSLIB00003135932 957 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70242 123002.0 148.6 3.33341 4 0.000610352 183.102 1 temp/skin_05_0_UB.mzML957 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005435595 1521 ccms_peak/raw_data/derm_000092380.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702414 48655.3 233.859 1.24888 7 0.000579834 464.283 1 temp/derm_000092380.mzML1521 1 tauroursodeoxycholic acid ESI Orbitrap commercial Dorrestein A. Jarmusch M-2H2O+H 464.284 499.297 1.0 35807-85-3 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 1.0 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 CCMSLIB00003136870 2401 ccms_peak/raw_data/skin_02_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702409 49459.1 375.389 0.323208 7 9.15527e-05 283.263 1 temp/skin_02_0_UB.mzML2401 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00006118423 706 ccms_peak/raw_data/skin_07_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702381 181488.0 112.282 80.5204 3 0.0136108 169.05 1 temp/skin_07_60_OF.mzML706 1 Uric Acid - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 169.036 0.0 1.0 c12c([nH]c(=O)[nH]1)[nH]c(=O)[nH]c2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118423 CCMSLIB00003138424 2040 ccms_peak/raw_data/skin_01_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702359 30110.9 318.139 29.9869 3 0.00912476 304.3 1 temp/skin_01_360_UB.mzML2040 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00013654623 1038 ccms_peak/raw_data/bld_plt2_10_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702351 25758.3 159.489 3.67404 4 0.00109863 299.027 1 temp/bld_plt2_10_90_1.mzML1038 1 CCMSLIB00003138424 1989 ccms_peak/raw_data/bld_plt2_08_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70235 34423.2 315.599 30.2878 3 0.00921631 304.3 1 temp/bld_plt2_08_480_1.mzML1989 1 Spectral Match to Benzyldodecyldimethylammonium from NIST14 ESI QqQ Isolated Data from Maria Maansson Data deposited by marjo Cat 304.291 0.0 1.0 10328355 3.0 Positive GNPS-NIST14-MATCHES 304.291 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138424 CCMSLIB00006521569 255 ccms_peak/raw_data/skin_09_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702329 49552.9 38.6257 87.051 3 0.0157623 181.086 1 temp/skin_09_600_UB.mzML255 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00005436253 1253 ccms_peak/raw_data/skin_08_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702314 127727.0 195.378 0.797371 5 0.00012207 153.091 1 temp/skin_08_120_OF.mzML1253 1 AZELATE ESI Orbitrap Commercial Dorrestein Fernando Vargas M-2H2O+H 153.091 188.105 1.0 123-99-9 na OC(=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)""" 1.0 Positive GNPS-LIBRARY 153.091 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00005436253 CCMSLIB00013647776 1880 ccms_peak/raw_data/bld_plt2_03_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702297 19265.9 295.212 3.08467 6 0.000793457 257.226 1 temp/bld_plt2_03_60_1.mzML1880 1 CCMSLIB00003135932 1874 ccms_peak/raw_data/skin_03_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70225 88456.9 284.919 3.66676 5 0.000671387 183.102 1 temp/skin_03_360_OF.mzML1874 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 627 ccms_peak/raw_data/skin_09_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702203 133104.0 98.2656 24.1227 4 0.00398254 165.091 1 temp/skin_09_1440_OF.mzML627 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005738623 2243 ccms_peak/raw_data/skin_04_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702201 203701.0 344.001 0.655747 6 0.000183105 279.232 1 temp/skin_04_600_UB.mzML2243 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134570 602 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702197 96031.7 91.9842 23.6606 4 0.00390625 165.091 1 temp/skin_05_600_UB.mzML602 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003134570 582 ccms_peak/raw_data/skin_04_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702197 101806.0 90.2067 23.0137 4 0.00379944 165.091 1 temp/skin_04_600_OF.mzML582 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005738623 1980 ccms_peak/raw_data/bld_plt1_05_480_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702175 35127.2 312.814 0.765038 6 0.000213623 279.232 1 temp/bld_plt1_05_480_1.mzML1980 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00013654502 325 ccms_peak/raw_data/bld_plt2_01_30_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.70216 30432.7 50.1764 2.40151 4 0.000564575 235.093 1 temp/bld_plt2_01_30_1.mzML325 1 CCMSLIB00010147050 2259 ccms_peak/raw_data/skin_11_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702137 55548.2 344.943 0.536655 2 0.000152588 284.331 1 temp/skin_11_120_OF.mzML2259 1 cetrimonium ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 284.331 284.331 1.0 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 3.0 Positive MCE-DRUG 284.331 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze RLGQACBPNDBWTB-UHFFFAOYSA-N RLGQACBPNDBWTB Organic nitrogen compounds Organonitrogen compounds Quaternary ammonium salts mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010147050 CCMSLIB00010140010 1387 ccms_peak/raw_data/bld_plt1_02_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702136 33332.8 218.706 0.668044 3 0.000183105 274.092 1 temp/bld_plt1_02_60_1.mzML1387 1 131-48-6 ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 274.092 309.106 1.0 CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O """InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1""" SQVRNKJHWKZAKO-PFQGKNLYSA-N 3.0 Positive MCE-DRUG 274.092 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C11H19NO9 SQVRNKJHWKZAKO-PFQGKNLYSA-N SQVRNKJHWKZAKO Organic oxygen compounds Organooxygen compounds Carbohydrates and carbohydrate conjugates Aminosugars and aminoglycosides Aminosugars Carbohydrates mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010140010 CCMSLIB00005463897 1501 ccms_peak/raw_data/bld_plt2_trep_09_120_T3.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702135 41700.7 232.145 0.0 9 0.0 357.279 1 temp/bld_plt2_trep_09_120_T3.mzML1501 1 DEOXYCHOLATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M-2H2O+H 357.279 392.293 1.0 302-95-4 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 1.0 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 CCMSLIB00005738623 2757 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70213 30177.3 437.289 1.31149 4 0.000366211 279.232 1 temp/bld_plt2_11_60_1.mzML2757 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134570 632 ccms_peak/raw_data/skin_11_720_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702123 103985.0 96.8809 23.8455 4 0.00393677 165.091 1 temp/skin_11_720_FH.mzML632 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135932 1771 ccms_peak/raw_data/skin_07_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702114 39909.0 272.127 3.75009 5 0.000686646 183.102 1 temp/skin_07_240_UB.mzML1771 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464123 619 ccms_peak/raw_data/skin_01_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702105 151941.0 97.4307 79.6177 5 0.0134583 169.049 1 temp/skin_01_90_UB.mzML619 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135932 1652 ccms_peak/raw_data/skin_03_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702104 120668.0 252.275 3.91676 5 0.000717163 183.102 1 temp/skin_03_360_FH.mzML1652 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013654623 1037 ccms_peak/raw_data/bld_plt2_01_480_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702096 33405.7 160.161 3.46992 5 0.0010376 299.027 1 temp/bld_plt2_01_480_1.mzML1037 1 CCMSLIB00003134570 603 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702059 119776.0 91.6517 25.047 4 0.00413513 165.091 1 temp/skin_11_120_UB.mzML603 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013651149 1986 ccms_peak/raw_data/bld_plt2_08_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.702047 38270.8 316.434 1.24044 6 0.000366211 295.227 1 temp/bld_plt2_08_360_1.mzML1986 1 CCMSLIB00005738623 2250 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702031 272007.0 342.408 0.0 7 0.0 279.232 1 temp/skin_11_240_OF.mzML2250 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005738623 1814 ccms_peak/raw_data/skin_11_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702019 58274.0 276.225 0.109291 4 3.05176e-05 279.232 1 temp/skin_11_60_OF.mzML1814 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134570 593 ccms_peak/raw_data/skin_05_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.702001 82219.1 91.1217 23.2909 4 0.00384521 165.091 1 temp/skin_05_600_OF.mzML593 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005436240 106 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701995 72243.5 16.0273 1.83889 2 0.000671387 365.106 1 temp/skin_04_30_OF.mzML106 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010132844 1662 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701975 135293.0 257.955 0.515624 9 0.000213623 414.301 1 temp/bld_plt1_trep_10_120_T2.mzML1662 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132844 CCMSLIB00006366412 512 ccms_peak/raw_data/skin_07_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701972 41947.2 81.8408 13.0 3 0.00378418 291.086 1 temp/skin_07_60_FH.mzML512 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00006366412 536 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701952 29797.2 84.1691 12.2662 3 0.00357056 291.086 1 temp/skin_10_30_UB.mzML536 1 (+)Catechin ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 291.09 290.079 1.0 OC=1C=C(O)C2=C(OC(C3=CC=C(O)C(O)=C3)C(O)C2)C1 InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2 1.0 Positive BMDMS-NP 291.09 UPDATE-SINGLE-ANNOTATED-GOLD Gold C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006366412 CCMSLIB00003134570 506 ccms_peak/raw_data/skin_05_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701908 105119.0 78.8211 23.8455 4 0.00393677 165.091 1 temp/skin_05_600_FH.mzML506 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003134570 510 ccms_peak/raw_data/skin_10_60_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701897 107054.0 80.2807 23.8455 4 0.00393677 165.091 1 temp/skin_10_60_OF.mzML510 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013643816 1672 ccms_peak/raw_data/skin_11_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.701882 61413.4 254.195 3.58197 6 0.00100708 281.154 1 temp/skin_11_720_UB.mzML1672 1 CCMSLIB00003136870 2487 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701863 59866.4 390.938 1.83151 7 0.000518799 283.264 1 temp/skin_08_120_FH.mzML2487 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003060632 1011 ccms_peak/raw_data/bld_plt1_trep_10_120_T2.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701846 28442.7 155.165 0.562988 2 0.000152588 271.032 1 temp/bld_plt1_trep_10_120_T2.mzML1011 1 Sulfamethizole LC-ESI qTof Commercial Keyzers Bracegirdle M+H 271.032 0.0 1.0 3.0 Positive GNPS-LIBRARY 271.032 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003060632 CCMSLIB00010118559 1245 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701846 102956.0 195.374 2.49703 5 0.000427246 171.102 1 temp/skin_02_480_FH.mzML1245 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00003135932 1379 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701809 89092.5 211.998 4.0001 5 0.000732422 183.102 1 temp/skin_05_720_OF.mzML1379 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006679595 394 ccms_peak/raw_data/bld_plt2_05_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701784 41537.4 59.9083 0.505615 2 9.15527e-05 181.072 1 temp/bld_plt2_05_120_1.mzML394 1 THEOPHYLLINE ESI Orbitrap isolated MoNA MoNA:MoNA038734 M+H 181.072 0.0 1.0 CN1C2=C(C(=O)N(C)C1=O)N=CN2 """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 3.0 positive MONA 181.072 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids|pteridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006679595 CCMSLIB00003134570 588 ccms_peak/raw_data/skin_09_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701777 93883.6 91.993 23.9379 4 0.00395203 165.091 1 temp/skin_09_240_UB.mzML588 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013654623 1045 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.701752 31180.1 159.353 3.26581 4 0.000976562 299.027 1 temp/bld_plt2_08_1440_1.mzML1045 1 CCMSLIB00003136870 2482 ccms_peak/raw_data/skin_07_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701752 107297.0 389.639 0.861887 8 0.000244141 283.263 1 temp/skin_07_480_FH.mzML2482 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003135932 914 ccms_peak/raw_data/skin_07_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701752 111273.0 141.221 3.00007 5 0.000549316 183.102 1 temp/skin_07_0_UB.mzML914 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642738 2241 ccms_peak/raw_data/skin_07_1440_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.701737 65295.6 348.799 3.76499 4 0.00125122 332.331 1 temp/skin_07_1440_FH.mzML2241 1 CCMSLIB00000221371 123 ccms_peak/raw_data/derm_000092421.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701705 26814.1 18.3293 2.64287 4 0.000396729 150.113 1 temp/derm_000092421.mzML123 1 ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 150.113 0.0 1.0 102-71-6 C(CO)N(CCO)CCO 1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2 3.0 Positive RESPECT 150.113 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H15NO3 GSEJCLTVZPLZKY-UHFFFAOYSA-N GSEJCLTVZPLZKY Organic nitrogen compounds Organonitrogen compounds Amines mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221371 CCMSLIB00005464034 154 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701692 34419.7 22.754 1.80628 5 0.000274658 152.057 1 temp/skin_10_120_OF.mzML154 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00005884958 306 ccms_peak/raw_data/skin_05_90_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701691 87673.3 46.1831 72.8411 4 0.0133362 183.099 1 temp/skin_05_90_UB.mzML306 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003134570 583 ccms_peak/raw_data/skin_07_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701683 77011.3 90.8318 24.4 4 0.00402832 165.091 1 temp/skin_07_240_OF.mzML583 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010132843 1651 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701673 438855.0 257.937 0.662945 9 0.000274658 414.301 1 temp/bld_plt2_11_360_1.mzML1651 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00003134570 587 ccms_peak/raw_data/skin_01_120_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701662 38713.4 92.1572 24.1227 4 0.00398254 165.091 1 temp/skin_01_120_OF.mzML587 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013642506 1179 ccms_peak/raw_data/skin_10_120_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.701661 92295.9 183.383 3.48574 6 0.000854492 245.138 1 temp/skin_10_120_OF.mzML1179 1 CCMSLIB00013647776 1867 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.701642 45840.7 294.551 3.4406 6 0.00088501 257.227 1 temp/bld_plt2_02_1440_1.mzML1867 1 CCMSLIB00003135932 852 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701639 129583.0 132.814 3.16674 4 0.000579834 183.102 1 temp/skin_10_240_FH.mzML852 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013642885 1359 ccms_peak/raw_data/skin_10_240_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.701627 268855.0 210.196 6.98374 5 0.0020752 297.149 1 temp/skin_10_240_UB.mzML1359 1 CCMSLIB00005436240 108 ccms_peak/raw_data/skin_03_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70162 339225.0 15.8514 1.33737 3 0.000488281 365.105 1 temp/skin_03_360_UB.mzML108 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00010114338 2221 ccms_peak/raw_data/skin_04_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701618 85982.3 345.96 1.95586 6 0.000518799 265.252 1 temp/skin_04_30_UB.mzML2221 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00013645104 1474 ccms_peak/raw_data/skin_01_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.7016 254123.0 228.158 3.10111 8 0.000915527 295.227 1 temp/skin_01_60_OF.mzML1474 1 CCMSLIB00013653279 911 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.70159 30098.3 141.486 5.13099 5 210.135 211.144 1 temp/bld_plt1_10_360_1.mzML911 1 related spectra of 'nortriptyline (Delta Mass:14.02)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+2H 211.143 0.0 2.0 3.0 Positive PRIVATE-USER 211.143 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013653279 CCMSLIB00005738623 2658 ccms_peak/raw_data/bld_plt2_02_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701571 21057.5 420.913 1.09291 4 0.000305176 279.232 1 temp/bld_plt2_02_120_1.mzML2658 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 760 ccms_peak/raw_data/skin_11_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701557 661734.0 117.7 80.5204 4 0.0136108 169.05 1 temp/skin_11_60_FH.mzML760 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003135932 858 ccms_peak/raw_data/skin_01_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701557 72964.9 135.294 2.8334 5 0.000518799 183.102 1 temp/skin_01_360_OF.mzML858 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010118559 1243 ccms_peak/raw_data/skin_04_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701553 140455.0 194.686 3.0321 5 0.000518799 171.101 1 temp/skin_04_30_OF.mzML1243 1 azelaic acid CollisionEnergy:205060 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 171.102 0.0 1.0 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)""" 3.0 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:CCMSLIB00010118559 CCMSLIB00005733471 2360 ccms_peak/raw_data/skin_05_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701548 36224.7 364.64 2.06165 5 0.000579834 281.248 1 temp/skin_05_90_OF.mzML2360 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00005436240 109 ccms_peak/raw_data/skin_11_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701519 118649.0 16.1083 2.3404 2 0.000854492 365.106 1 temp/skin_11_480_UB.mzML109 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00003135932 963 ccms_peak/raw_data/skin_10_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701509 88863.7 149.737 3.41675 4 0.00062561 183.102 1 temp/skin_10_240_FH.mzML963 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1381 ccms_peak/raw_data/skin_11_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701497 101608.0 208.843 3.41675 5 0.00062561 183.102 1 temp/skin_11_1440_UB.mzML1381 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005738623 2208 ccms_peak/raw_data/skin_08_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701442 107171.0 343.263 0.437164 7 0.00012207 279.232 1 temp/skin_08_480_UB.mzML2208 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005884958 325 ccms_peak/raw_data/skin_09_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701436 83234.2 49.3583 73.2578 4 0.0134125 183.099 1 temp/skin_09_0_OF.mzML325 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003135932 902 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701433 165662.0 137.442 3.08341 5 0.000564575 183.102 1 temp/skin_03_1440_FH.mzML902 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013648777 2217 ccms_peak/raw_data/bld_plt1_05_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.701381 45980.8 351.966 1.37993 5 0.000305176 221.154 1 temp/bld_plt1_05_600_1.mzML2217 1 CCMSLIB00010132843 1526 ccms_peak/raw_data/bld_plt2_08_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701358 48949.7 236.226 0.368303 9 0.000152588 414.3 1 temp/bld_plt2_08_1440_1.mzML1526 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00005884958 856 ccms_peak/raw_data/skin_08_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701332 179465.0 134.734 85.7591 4 0.0157013 183.102 1 temp/skin_08_60_UB.mzML856 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00003135932 1358 ccms_peak/raw_data/skin_11_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701321 102203.0 207.473 3.91676 5 0.000717163 183.102 1 temp/skin_11_1440_FH.mzML1358 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 590 ccms_peak/raw_data/skin_09_360_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701317 131937.0 90.2392 23.3833 4 0.00386047 165.091 1 temp/skin_09_360_OF.mzML590 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005733471 2586 ccms_peak/raw_data/skin_03_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701313 21358.4 397.337 2.38718 5 0.000671387 281.248 1 temp/skin_03_90_FH.mzML2586 1 Massbank:EQ331604 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid ESI Hybrid FT Isolated Massbank Massbank M+H 281.247 0.0 1.0 60-33-3 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- 3.0 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:CCMSLIB00005733471 CCMSLIB00005436240 106 ccms_peak/raw_data/skin_11_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.7013 82795.1 15.4479 1.7553 2 0.000640869 365.106 1 temp/skin_11_90_OF.mzML106 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00005738623 2252 ccms_peak/raw_data/skin_11_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701277 147755.0 344.259 0.109291 7 3.05176e-05 279.232 1 temp/skin_11_120_FH.mzML2252 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134570 579 ccms_peak/raw_data/skin_09_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701256 81032.8 89.9608 24.3076 4 0.00401306 165.091 1 temp/skin_09_30_OF.mzML579 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013642318 1492 ccms_peak/raw_data/skin_09_720_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.701253 60413.9 229.009 8.6967 6 0.00241089 277.216 1 temp/skin_09_720_UB.mzML1492 1 CCMSLIB00013642322 1856 ccms_peak/raw_data/skin_04_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.701237 38197.4 287.201 27.7409 7 0.00769043 277.216 1 temp/skin_04_120_FH.mzML1856 1 CCMSLIB00006521569 259 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701235 50276.9 38.789 86.3769 3 0.0156403 181.086 1 temp/skin_03_1440_FH.mzML259 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00013648777 2229 ccms_peak/raw_data/bld_plt2_11_60_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.701227 38020.6 352.381 1.65591 5 0.000366211 221.154 1 temp/bld_plt2_11_60_1.mzML2229 1 CCMSLIB00005738623 2540 ccms_peak/raw_data/bld_plt1_11_120_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701223 30318.2 405.819 0.655747 4 0.000183105 279.232 1 temp/bld_plt1_11_120_1.mzML2540 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00005464123 668 ccms_peak/raw_data/skin_01_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70122 244811.0 106.9 80.5204 4 0.0136108 169.05 1 temp/skin_01_600_FH.mzML668 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003134570 574 ccms_peak/raw_data/skin_08_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701192 83701.3 88.6834 24.2152 4 0.0039978 165.091 1 temp/skin_08_720_OF.mzML574 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013654763 1366 ccms_peak/raw_data/bld_plt2_02_1440_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.701182 30329.2 213.101 0.672774 2 0.000183105 272.165 1 temp/bld_plt2_02_1440_1.mzML1366 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 1.0 3.0 Positive PRIVATE-USER 272.165 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013654763 CCMSLIB00003134570 582 ccms_peak/raw_data/skin_04_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701175 95228.3 90.6091 23.6606 4 0.00390625 165.091 1 temp/skin_04_720_UB.mzML582 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003139097 2430 ccms_peak/raw_data/skin_11_1440_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701164 32621.5 371.196 0.695245 4 0.000213623 307.263 1 temp/skin_11_1440_OF.mzML2430 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 1.0 1783842 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- 3.0 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 CCMSLIB00003135932 1850 ccms_peak/raw_data/skin_02_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701157 40974.1 289.344 3.75009 6 0.000686646 183.102 1 temp/skin_02_30_OF.mzML1850 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000567955 2306 ccms_peak/raw_data/skin_05_720_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701146 61326.1 354.943 1.51911 5 0.000427246 281.247 1 temp/skin_05_720_OF.mzML2306 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00010148018 1937 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701137 45730.2 296.514 0.203254 4 6.10352e-05 300.29 1 temp/skin_05_600_UB.mzML1937 1 sphingosine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 300.29 299.282 0.0 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 3.0 Positive MCE-DRUG 300.29 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:CCMSLIB00010148018 CCMSLIB00006581638 1990 ccms_peak/raw_data/skin_02_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701131 27052.9 309.291 0.218582 6 6.10352e-05 279.232 1 temp/skin_02_1440_FH.mzML1990 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00013651149 2112 ccms_peak/raw_data/skin_03_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.701128 70049.3 321.613 2.3775 7 0.000701904 295.227 1 temp/skin_03_0_UB.mzML2112 1 CCMSLIB00003134570 605 ccms_peak/raw_data/skin_05_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70112 102583.0 93.5925 24.3076 4 0.00401306 165.091 1 temp/skin_05_360_FH.mzML605 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005464123 700 ccms_peak/raw_data/skin_05_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701113 328092.0 109.949 80.5204 4 0.0136108 169.05 1 temp/skin_05_60_FH.mzML700 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00013651275 1375 ccms_peak/raw_data/skin_05_60_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.701103 82726.1 212.766 2.0219 5 0.000366211 181.122 1 temp/skin_05_60_OF.mzML1375 1 CCMSLIB00013655151 312 ccms_peak/raw_data/bld_plt2_09_90_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.701092 36450.4 47.8425 2.14189 5 0.00050354 235.092 1 temp/bld_plt2_09_90_1.mzML312 1 CCMSLIB00005738688 1840 ccms_peak/raw_data/skin_09_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701088 28891.0 286.327 1.42078 3 0.000396729 279.232 1 temp/skin_09_1440_FH.mzML1840 1 Massbank:RP030403 ?-linolenic acid|linolenic acid|(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid ESI qTof Isolated Massbank Massbank M+H 279.232 0.0 1.0 463-40-1 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- 3.0 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:CCMSLIB00005738688 CCMSLIB00010149160 2154 ccms_peak/raw_data/skin_10_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701026 36590.6 332.757 1.82963 5 0.00109863 600.467 1 temp/skin_10_120_FH.mzML2154 1 Polidocanol ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 600.468 582.434 1.0 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 3.0 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:CCMSLIB00010149160 CCMSLIB00006673974 971 ccms_peak/raw_data/skin_10_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701016 184758.0 151.041 2.2295 6 0.00038147 171.101 1 temp/skin_10_1440_UB.mzML971 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00013645994 1469 ccms_peak/raw_data/skin_01_480_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.701015 40697.4 228.285 0.330257 6 9.15527e-05 277.216 1 temp/skin_01_480_UB.mzML1469 1 CCMSLIB00006581638 1963 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.701012 20875.5 307.348 0.437164 6 0.00012207 279.232 1 temp/skin_01_30_OF.mzML1963 1 gamma-linolenic acid LC-ESI qTof Commercial Michael Witting Michael Witting [M+H]+ 279.232 278.225 1.0 CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O """InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-""" VZCCETWTMQHEPK-QNEBEIHSSA-N 1.0 Positive GNPS-SCIEX-LIBRARY 279.232 UPDATE-SINGLE-ANNOTATED-GOLD Gold C18H30O2 VZCCETWTMQHEPK-QNEBEIHSSA-N VZCCETWTMQHEPK Lipids and lipid-like molecules Fatty Acyls Lineolic acids and derivatives Fatty Acids and Conjugates Unsaturated fatty acids Fatty acids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006581638 CCMSLIB00003136870 2494 ccms_peak/raw_data/skin_08_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700997 79933.9 390.134 0.107736 8 3.05176e-05 283.263 1 temp/skin_08_0_OF.mzML2494 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 1.0 112798 3.0 Positive GNPS-NIST14-MATCHES 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003136870 CCMSLIB00003138966 1567 ccms_peak/raw_data/skin_02_90_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700993 117734.0 243.105 1.42687 5 0.000244141 171.102 1 temp/skin_02_90_OF.mzML1567 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00006679960 2550 ccms_peak/raw_data/skin_11_240_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700969 188535.0 388.532 1.29283 9 0.000366211 283.263 1 temp/skin_11_240_FH.mzML2550 1 ELAIDIC ACID ESI Orbitrap isolated MoNA MoNA:MoNA037339 M+H 283.263 0.0 1.0 CCCCCCCC/C=C/CCCCCCCC(=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+""" 3.0 positive MONA 283.263 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C18H34O2 ZQPPMHVWECSIRJ-MDZDMXLPSA-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:CCMSLIB00006679960 CCMSLIB00010132843 1551 ccms_peak/raw_data/derm_000092455.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700956 373588.0 234.985 0.220982 9 9.15527e-05 414.3 1 temp/derm_000092455.mzML1551 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00010145118 1872 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700945 38058.4 292.854 0.832966 2 0.000244141 293.098 1 temp/bld_plt1_09_360_1.mzML1872 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00003135932 1654 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700933 58356.4 257.7 3.16674 5 0.000579834 183.102 1 temp/skin_02_90_FH.mzML1654 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005884957 319 ccms_peak/raw_data/skin_05_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700908 105576.0 48.604 73.2578 5 0.0134125 183.099 1 temp/skin_05_0_UB.mzML319 1 MANNITOL - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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 CCMSLIB00003134570 516 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700893 122517.0 80.6485 24.1227 4 0.00398254 165.091 1 temp/skin_10_0_OF.mzML516 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003137500 3293 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700884 40313.1 523.004 0.247874 7 9.15527e-05 369.352 1 temp/bld_plt1_02_600_1.mzML3293 1 Spectral Match to Cholesterol from NIST14 ESI qTof Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 369.352 386.355 1.0 57885 C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 3.0 Positive GNPS-NIST14-MATCHES 369.352 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C27H46O HVYWMOMLDIMFJA-DPAQBDIFSA-N HVYWMOMLDIMFJA Lipids and lipid-like molecules Steroids and steroid derivatives Cholestane steroids Steroids Cholestane steroids Terpenoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137500 CCMSLIB00005738636 225 ccms_peak/raw_data/bld_plt2_11_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700876 17509.6 34.0152 0.138642 2 3.05176e-05 220.118 1 temp/bld_plt2_11_360_1.mzML225 1 Massbank:RP012301 Pantothenic acid|D-pantothenic acid|3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoic acid ESI qTof Isolated Massbank Massbank M+H 220.118 0.0 1.0 61-67-6 CC(C)(CO)C(O)C(=O)NCCC(O)=O 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) 3.0 Positive MASSBANK 220.118 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze 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:CCMSLIB00005738636 CCMSLIB00013642318 1683 ccms_peak/raw_data/skin_09_600_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.700874 39650.0 255.404 9.02695 6 0.00250244 277.216 1 temp/skin_09_600_FH.mzML1683 1 CCMSLIB00003135932 963 ccms_peak/raw_data/skin_04_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700842 137102.0 149.939 3.00007 5 0.000549316 183.102 1 temp/skin_04_480_OF.mzML963 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000221217 341 ccms_peak/raw_data/skin_11_120_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700835 30332.3 51.7534 3.56456 3 0.0010376 291.086 1 temp/skin_11_120_UB.mzML341 1 ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol ESI LC-Q-TOF/MS Isolated Putative ReSpect Match ReSpect [M+H] 291.087 0.0 1.0 490-46-0 C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O 1/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1 3.0 Positive RESPECT 291.087 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C15H14O6 PFTAWBLQPZVEMU-UHFFFAOYSA-N PFTAWBLQPZVEMU Phenylpropanoids and polyketides Flavonoids Flavans Flavonoids Flavan-3-ols Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000221217 CCMSLIB00005738623 1789 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700833 42914.0 276.872 0.437164 4 0.00012207 279.232 1 temp/skin_10_90_FH.mzML1789 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00003134570 643 ccms_peak/raw_data/skin_02_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700826 33156.0 99.6412 24.4924 4 0.00404358 165.091 1 temp/skin_02_360_FH.mzML643 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00010139970 1521 ccms_peak/raw_data/bld_plt1_09_360_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700805 78127.3 237.013 0.0632759 7 3.05176e-05 482.293 1 temp/bld_plt1_09_360_1.mzML1521 1 Tauroursodeoxycholic acid ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 482.293 499.297 1.0 C[C@H](CCC(=O)NCCS(=O)(=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/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""" BHTRKEVKTKCXOH-LBSADWJPSA-N 3.0 Positive MCE-DRUG 482.293 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:CCMSLIB00010139970 CCMSLIB00005464123 567 ccms_peak/raw_data/skin_03_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70079 70926.7 85.5932 81.4231 4 0.0137634 169.05 1 temp/skin_03_480_OF.mzML567 1 URATE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 169.036 168.028 1.0 69-93-2 O=C1NC2=C(N1)C(=O)NC(=O)N2 """InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)""" 1.0 Positive GNPS-MSMLS 169.036 UPDATE-SINGLE-ANNOTATED-GOLD Gold C5H4N4O3 LEHOTFFKMJEONL-UHFFFAOYSA-N LEHOTFFKMJEONL Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464123 CCMSLIB00003137276 153 ccms_peak/raw_data/skin_04_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700766 40353.0 22.5791 17.3607 5 0.00263977 152.057 1 temp/skin_04_360_FH.mzML153 1 Spectral Match to Guanine from NIST14 ESI QqQ Isolated Data from Pieter Dorrestein Data deposited by lfnothias M+H 152.054 0.0 1.0 73405 3.0 Positive GNPS-NIST14-MATCHES 152.054 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003137276 CCMSLIB00003135932 1336 ccms_peak/raw_data/skin_02_60_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700761 77452.7 207.302 3.75009 5 0.000686646 183.102 1 temp/skin_02_60_UB.mzML1336 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00006118671 1558 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70076 48160.6 238.054 0.953043 2 0.000228882 240.159 1 temp/skin_01_480_OF.mzML1558 1 Salbutamol - 30.0 eV ESI Orbitrap Isolated PI Data Collector M+H 240.159 0.0 1.0 CC(C)(C)NCC(c1ccc(c(c1)CO)O)O InChI=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 1.0 Positive BIRMINGHAM-UHPLC-MS-POS 240.159 UPDATE-SINGLE-ANNOTATED-GOLD Gold C13H21NO3 NDAUXUAQIAJITI-UHFFFAOYSA-N NDAUXUAQIAJITI Benzenoids Benzene and substituted derivatives Benzyl alcohols Tyrosine alkaloids Phenylethylamines Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006118671 CCMSLIB00003135932 1664 ccms_peak/raw_data/skin_11_240_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700746 144063.0 252.443 4.0001 5 0.000732422 183.102 1 temp/skin_11_240_OF.mzML1664 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003134570 636 ccms_peak/raw_data/skin_11_240_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700722 67197.5 96.7475 23.9379 4 0.00395203 165.091 1 temp/skin_11_240_UB.mzML636 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013646089 1937 ccms_peak/raw_data/skin_01_480_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.700716 133994.0 300.991 0.41348 7 0.00012207 295.227 1 temp/skin_01_480_FH.mzML1937 1 CCMSLIB00003134570 575 ccms_peak/raw_data/skin_07_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700701 161615.0 89.4163 24.0303 4 0.00396729 165.091 1 temp/skin_07_480_UB.mzML575 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005464207 99 ccms_peak/raw_data/skin_blank_29.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700681 63666.8 14.7233 5.56084 3 0.00112915 203.053 1 temp/skin_blank_29.mzML99 1 THEOPHYLLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 203.054 180.065 1.0 58-55-9 CN1C2=C(NC=N2)C(=O)N(C)C1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 1.0 Positive GNPS-MSMLS 203.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464207 CCMSLIB00000209584 961 ccms_peak/raw_data/skin_08_30_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70068 189707.0 151.139 0.354581 5 6.10352e-05 172.133 1 temp/skin_08_30_FH.mzML961 1 Massbank:EA256110 Gabapentin|1-(Aminomethyl)cyclohexaneacetic acid| 2-[1-(aminomethyl)cyclohexyl]acetic acid ESI LC-ESI-ITFT Isolated Putative Massbank Match Massbank [M+H]+ 172.133 0.0 1.0 60142-96-3 NCC1(CC(O)=O)CCCCC1 1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) 3.0 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:CCMSLIB00000209584 CCMSLIB00005884958 1086 ccms_peak/raw_data/derm_000092383.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700672 62021.3 166.046 85.5924 4 0.0156708 183.102 1 temp/derm_000092383.mzML1086 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00013654623 1061 ccms_peak/raw_data/bld_plt2_blk_02.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.700666 31096.4 158.298 4.38843 5 0.00131226 299.027 1 temp/bld_plt2_blk_02.mzML1061 1 CCMSLIB00005738623 2521 ccms_peak/raw_data/skin_03_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700662 42248.9 387.735 0.109291 5 3.05176e-05 279.232 1 temp/skin_03_30_UB.mzML2521 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00000424785 304 ccms_peak/raw_data/bld_plt2_07_90_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700655 21092.9 47.3772 6.82584 2 0.00123596 181.072 1 temp/bld_plt2_07_90_1.mzML304 1 Theophylline DI-ESI qTof Commercial Norberto Lopes Lucas Marques M+H 181.071 180.065 1.0 58-55-9 O=C1C2=C(N=CN2)N(C)C(N1C)=O InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) 3.0 Positive GNPS-LIBRARY 181.071 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000424785 CCMSLIB00005464034 154 ccms_peak/raw_data/skin_01_720_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700649 30269.9 22.8675 1.50524 5 0.000228882 152.057 1 temp/skin_01_720_UB.mzML154 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00010132843 1654 ccms_peak/raw_data/bld_plt2_04_1440_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700625 355798.0 258.528 0.589284 9 0.000244141 414.301 1 temp/bld_plt2_04_1440_1.mzML1654 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00005884958 1973 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700623 82864.3 303.104 85.7591 4 0.0157013 183.102 1 temp/skin_11_360_UB.mzML1973 1 MANNITOL - 40.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 183.086 0.0 1.0 69-65-8 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 1.0 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:CCMSLIB00005884958 CCMSLIB00000567955 1927 ccms_peak/raw_data/derm_000092414.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700605 41911.0 301.085 2.60419 6 0.000732422 281.248 1 temp/derm_000092414.mzML1927 1 MoNA:790536 Linoleic acid LC-ESI qTof Isolated MoNA MoNA M+H 281.247 280.24 1.0 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 3.0 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 CCMSLIB00005883946 432 ccms_peak/raw_data/skin_10_0_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700594 26189.5 66.9588 64.8006 3 0.0132904 205.084 1 temp/skin_10_0_OF.mzML432 1 D-TRYPTOPHAN - 30.0 eV ESI Orbitrap Isolated Madeleine Ernst Anna Abrahamsson M+H 205.097 0.0 1.0 153-94-6 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 1.0 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:CCMSLIB00005883946 CCMSLIB00003135932 1940 ccms_peak/raw_data/skin_09_90_OF_20200811221253.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700591 39194.9 296.464 5.16679 5 0.000946045 183.102 1 temp/skin_09_90_OF_20200811221253.mzML1940 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00005464207 106 ccms_peak/raw_data/skin_blank_14.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700584 27416.8 15.9603 5.56084 4 0.00112915 203.053 1 temp/skin_blank_14.mzML106 1 THEOPHYLLINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+Na 203.054 180.065 1.0 58-55-9 CN1C2=C(NC=N2)C(=O)N(C)C1=O """InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)""" 1.0 Positive GNPS-MSMLS 203.054 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 ZFXYFBGIUFBOJW-UHFFFAOYSA-N ZFXYFBGIUFBOJW Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00005464207 CCMSLIB00006521569 264 ccms_peak/raw_data/skin_05_600_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700568 44155.3 39.6923 86.2083 3 0.0156097 181.086 1 temp/skin_05_600_UB.mzML264 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00003134570 512 ccms_peak/raw_data/skin_01_30_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700557 62548.6 81.8836 23.1061 4 0.0038147 165.091 1 temp/skin_01_30_OF.mzML512 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00013651122 2014 ccms_peak/raw_data/skin_01_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.700548 50822.4 308.752 1.96115 5 0.000610352 311.222 1 temp/skin_01_480_OF.mzML2014 1 CCMSLIB00003134570 596 ccms_peak/raw_data/skin_10_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700538 90058.3 92.7452 23.9379 4 0.00395203 165.091 1 temp/skin_10_600_FH.mzML596 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00005738623 2213 ccms_peak/raw_data/skin_10_60_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700538 201322.0 342.469 0.546456 6 0.000152588 279.232 1 temp/skin_10_60_FH.mzML2213 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00010114338 2586 ccms_peak/raw_data/bld_plt1_02_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700513 30243.9 415.155 0.920407 6 0.000244141 265.253 1 temp/bld_plt1_02_600_1.mzML2586 1 oleic acid CollisionEnergy:102040 LC-ESI Orbitrap Commercial Trent Northen JGI M+H-H2O 265.253 0.0 1.0 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-""" 3.0 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 CCMSLIB00003135932 1669 ccms_peak/raw_data/skin_03_1440_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700509 104912.0 253.202 3.08341 5 0.000564575 183.102 1 temp/skin_03_1440_FH.mzML1669 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00000565063 1850 ccms_peak/raw_data/bld_plt2_07_720_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700498 498662.0 288.475 2.28329 3 0.00038147 167.07 1 temp/bld_plt2_07_720_1.mzML1850 1 MoNA:2745244 Napagin a LC-ESI-ITFT LC-ESI-ITFT isolated MoNA MoNA [M+H]+ 167.07 0.0 1.0 CCOC(=O)c1ccc(O)cc1 InChI=1S/C9H10O3/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3 3.0 MONA 167.07 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C9H10O3 NUVBSKCKDOMJSU-UHFFFAOYSA-N NUVBSKCKDOMJSU Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Phenolic acids (C6-C1) Shikimic acids and derivatives|Simple phenolic acids Shikimates and Phenylpropanoids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000565063 CCMSLIB00003134570 604 ccms_peak/raw_data/skin_10_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700494 100460.0 93.9352 23.2909 4 0.00384521 165.091 1 temp/skin_10_90_FH.mzML604 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00006673974 891 ccms_peak/raw_data/skin_03_600_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700455 204934.0 136.729 3.47802 5 0.000595093 171.102 1 temp/skin_03_600_FH.mzML891 1 azelaic_acid ESI Orbitrap Commercial Ulaszewska Marynka Ulaszewska M-H2O+H 171.101 188.105 1.0 123-99-9 2266.0 C(CCCC(=O)O)CCCC(=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) 1.0 Positive GNPS-NUTRI-METAB-FEM-POS 171.101 UPDATE-SINGLE-ANNOTATED-GOLD Gold 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:CCMSLIB00006673974 CCMSLIB00013645362 2594 ccms_peak/raw_data/bld_plt1_10_360_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.700449 26105.1 413.947 78.0086 5 0.0147552 189.164 1 temp/bld_plt1_10_360_1.mzML2594 1 CCMSLIB00013643520 1273 ccms_peak/raw_data/skin_01_0_UB.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.700435 118008.0 200.113 12.139 3 0.00363159 299.164 1 temp/skin_01_0_UB.mzML1273 1 CCMSLIB00010132843 1650 ccms_peak/raw_data/bld_plt1_05_240_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700386 298757.0 259.57 0.147321 9 6.10352e-05 414.3 1 temp/bld_plt1_05_240_1.mzML1650 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00010150329 2384 ccms_peak/raw_data/skin_07_1440_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700365 46842.3 373.111 0.841721 2 0.000274658 326.306 1 temp/skin_07_1440_UB.mzML2384 1 n-oleoylethanolamine ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 326.305 325.298 1.0 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 3.0 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:CCMSLIB00010150329 CCMSLIB00010132843 1534 ccms_peak/raw_data/derm_000092382.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700349 114915.0 235.944 0.368303 10 0.000152588 414.3 1 temp/derm_000092382.mzML1534 1 GLYCOCHENODEOXYCHOLIC ACID ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 414.3 449.314 1.0 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 3.0 Positive MCE-DRUG 414.3 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:CCMSLIB00010132843 CCMSLIB00013643309 1290 ccms_peak/raw_data/skin_05_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.700292 111419.0 200.403 2.04019 3 0.000610352 299.164 1 temp/skin_05_480_OF.mzML1290 1 CCMSLIB00003135932 868 ccms_peak/raw_data/skin_02_90_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700279 78188.4 136.798 3.50009 5 0.000640869 183.102 1 temp/skin_02_90_FH.mzML868 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003138966 1588 ccms_peak/raw_data/skin_08_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700267 131832.0 243.484 2.31867 5 0.000396729 171.102 1 temp/skin_08_360_FH.mzML1588 1 Spectral Match to Azelaic acid from NIST14 ESI Q-TOF Isolated Data from Gabriel Haddad Data deposited by mjmeehan M+H-H2O 171.102 0.0 1.0 123999 3.0 Positive GNPS-NIST14-MATCHES 171.102 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003138966 CCMSLIB00013655185 950 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.70024 46770.6 147.638 2.67278 6 0.000732422 274.031 1 temp/bld_plt1_11_600_1.mzML950 1 related spectra of 'Spectral Match to Sulfamethizole from NIST14 (Delta Mass:2.999)' LC-ESI Orbitrap Crude Pieter Dorrestein Nina Zhao M+H 274.03 0.0 1.0 3.0 Positive PRIVATE-USER 274.03 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00013655185 CCMSLIB00000578056 1094 ccms_peak/raw_data/diphen_calcurve_25ngmL_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700224 30151.4 159.63 79.3248 4 0.0129395 163.133 1 temp/diphen_calcurve_25ngmL_1.mzML1094 1 (S)-NICOTINE LC-ESI Q-Exactive Plus Commercial standard Alexandrov Theodore Prasad M+H 163.12 162.116 0.0 54-11-5 89594 n1cc(ccc1)C2N(C)CCC2 InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3 1.0 Positive GNPS-EMBL-MCF 163.12 UPDATE-SINGLE-ANNOTATED-GOLD Gold C10H14N2 SNICXCGAKADSCV-UHFFFAOYSA-N SNICXCGAKADSCV Organoheterocyclic compounds Pyridines and derivatives Pyrrolidinylpyridines Nicotinic acid alkaloids Pyridine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00000578056 CCMSLIB00005464034 156 ccms_peak/raw_data/skin_10_360_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700184 38044.0 22.7911 1.20419 5 0.000183105 152.057 1 temp/skin_10_360_FH.mzML156 1 GUANINE ESI Orbitrap Commercial Dorrestein Kelly Weldon M+H 152.057 151.049 1.0 73-40-5 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)""" 1.0 Positive GNPS-MSMLS 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:CCMSLIB00005464034 CCMSLIB00003135932 1825 ccms_peak/raw_data/skin_08_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700164 43070.7 283.905 3.83343 5 0.000701904 183.102 1 temp/skin_08_120_FH.mzML1825 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 1669 ccms_peak/raw_data/skin_04_480_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700163 75516.7 255.719 4.08343 5 0.000747681 183.102 1 temp/skin_04_480_UB.mzML1669 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00010145118 98 ccms_peak/raw_data/bld_plt1_11_600_1.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700161 102688.0 14.4017 1.45769 3 0.000427246 293.098 1 temp/bld_plt1_11_600_1.mzML98 1 EDTA ESI Orbitrap Crude Tomas Pluskal Corinna Brungs M+H 293.098 292.091 1.0 O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O """InChI=1S/C10H16N2O8/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)""" KCXVZYZYPLLWCC-UHFFFAOYSA-N 3.0 Positive MCE-DRUG 293.098 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C10H16N2O8 KCXVZYZYPLLWCC-UHFFFAOYSA-N KCXVZYZYPLLWCC Organic acids and derivatives Carboxylic acids and derivatives Tetracarboxylic acids and derivatives Small peptides Aminoacids Amino acids and Peptides mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00010145118 CCMSLIB00013643816 1666 ccms_peak/raw_data/skin_11_360_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.700154 38269.6 255.525 2.60507 6 0.000732422 281.154 1 temp/skin_11_360_FH.mzML1666 1 CCMSLIB00003134570 506 ccms_peak/raw_data/skin_07_120_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700104 41007.3 79.3528 23.753 4 0.00392151 165.091 1 temp/skin_07_120_FH.mzML506 1 Spectral Match to Trolox from NIST14 ESI IT/ion trap Isolated Data from Pieter Dorrestein Data deposited by lfnothias 165.1 165.095 0.0 1.0 53188071 3.0 Positive GNPS-NIST14-MATCHES 165.095 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003134570 CCMSLIB00003135932 2022 ccms_peak/raw_data/skin_01_600_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700098 39492.9 307.136 4.83345 5 0.00088501 183.102 1 temp/skin_01_600_OF.mzML2022 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00003135932 2019 ccms_peak/raw_data/skin_11_0_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700086 29936.6 305.128 3.25008 5 0.000595093 183.102 1 temp/skin_11_0_FH.mzML2019 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645927 1908 ccms_peak/raw_data/skin_05_120_FH.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.700083 49981.0 293.864 0.41348 6 0.00012207 295.227 1 temp/skin_05_120_FH.mzML1908 1 CCMSLIB00013643816 1659 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.700077 48178.0 254.488 3.47342 6 0.000976562 281.154 1 temp/skin_10_480_OF.mzML1659 1 CCMSLIB00003135932 504 ccms_peak/raw_data/skin_10_30_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700046 335839.0 78.883 3.75009 5 0.000686646 183.102 1 temp/skin_10_30_UB.mzML504 1 Spectral Match to Dacarbazine from NIST14 ESI HCD Isolated Data from System Wide MS course Data deposited by daniel M+H 183.101 0.0 1.0 4342034 3.0 Positive GNPS-NIST14-MATCHES 183.101 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00003135932 CCMSLIB00013645125 1226 ccms_peak/raw_data/derm_000092453.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.700042 22258.7 189.038 0.421229 5 7.62939e-05 181.122 1 temp/derm_000092453.mzML1226 1 CCMSLIB00013646278 1778 ccms_peak/raw_data/skin_02_360_OF.mzML GNPS_Drug_Library_Spectra_Drug_Analogs_Updated.mgf 0.700039 17395.5 276.479 0.440343 5 0.00012207 277.216 1 temp/skin_02_360_OF.mzML1778 1 CCMSLIB00005738623 2230 ccms_peak/raw_data/skin_11_360_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700031 122592.0 343.509 0.109291 6 3.05176e-05 279.232 1 temp/skin_11_360_UB.mzML2230 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 1.0 463-40-1 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- 3.0 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 CCMSLIB00006521569 214 ccms_peak/raw_data/skin_11_0_UB.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700012 47048.8 32.2465 10.9551 3 0.00198364 181.072 1 temp/skin_11_0_UB.mzML214 1 Theobromine ESI Orbitrap Commercial standard BMDMS-NP BMDMS-NP [M+H]+ 181.07 180.065 1.0 O=C1NC(=O)N(C=2N=CN(C12)C)C 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) 1.0 Positive BMDMS-NP 181.07 UPDATE-SINGLE-ANNOTATED-GOLD Gold C7H8N4O2 YAPQBXQYLJRXSA-UHFFFAOYSA-N YAPQBXQYLJRXSA Organoheterocyclic compounds Imidazopyrimidines Purines and purine derivatives Pseudoalkaloids Purine alkaloids Alkaloids mzspec:GNPS:GNPS-LIBRARY:CCMSLIB00006521569 CCMSLIB00005436240 113 ccms_peak/raw_data/skin_10_480_OF.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.70001 61173.0 16.74 1.92247 2 0.000701904 365.106 1 temp/skin_10_480_OF.mzML113 1 SUCROSE ESI Orbitrap Commercial Dorrestein Fernando Vargas M+Na 365.105 342.116 1.0 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""" 1.0 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 CCMSLIB00000221715 198 ccms_peak/raw_data/skin_02_480_FH.mzML GNPS_Drug_Library_Spectra_Drugs_and_Metabolites.mgf 0.700003 118917.0 30.052 5.92507 4 0.0010376 175.119 1 temp/skin_02_480_FH.mzML198 1 Massbank:PB000420 Arginine|2-amino-5-(diaminomethylideneamino)pentanoic acid ESI LC-ESI-QTOF Isolated Putative Massbank Match Massbank [M+H]+ 175.12 0.0 1.0 C(CC(C(=O)O)N)CN=C(N)N 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) 3.0 Positive MASSBANK 175.12 UPDATE-SINGLE-ANNOTATED-BRONZE Bronze C6H14N4O2 ODKSFYDXXFIFQN-UHFFFAOYSA-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:CCMSLIB00000221715